************************************************************************ *************** 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 16:42:39 2019 Host name : nazare066.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 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.86303006 Isotope 1 3 : 0.00000000 0.00000000 -2.33696994 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 -2.3369699437 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8630300563 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 : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.692485 0.000000 1.000000 0.000000 IC 14.692485 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 34397.11 MHz ( 1.147364 cm-1) @ Nuclear repulsion energy : 8.437500000000 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 0.75636068 1.92247695 6.41269286 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 -26.383055 -2.489585 -1.599807 -0.725455 -0.182713 -0.108584 Huckel EWMO eigenvalues for symmetry : 2 -0.735088 -0.124912 Huckel EWMO eigenvalues for symmetry : 3 -0.735088 -0.124912 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:42:39 2019 Host name : nazare066.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 -106.851722794 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.977238 @ MULPOP Li 0.77; F -0.77; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.919954012 7.96D-01 -6.82D-02 4 1 1 0 Virial theorem: -V/T = 2.014568 @ MULPOP Li 0.56; F -0.56; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.941042045 9.41D-02 -2.11D-02 4 1 1 0 Virial theorem: -V/T = 2.002792 @ MULPOP Li 0.61; F -0.61; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.941681389 1.40D-02 -6.39D-04 4 1 1 0 Virial theorem: -V/T = 2.001321 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.941723233 2.68D-03 -4.18D-05 4 1 1 0 Virial theorem: -V/T = 2.001351 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 6 -106.941724637 2.98D-04 -1.40D-06 4 1 1 0 Virial theorem: -V/T = 2.001373 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 7 -106.941724653 3.81D-05 -1.59D-08 4 1 1 0 Virial theorem: -V/T = 2.001375 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 8 -106.941724654 8.65D-06 -1.98D-10 4 1 1 0 Virial theorem: -V/T = 2.001375 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 9 -106.941724654 1.63D-06 -1.03D-11 4 1 1 0 Virial theorem: -V/T = 2.001375 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 10 -106.941724654 3.80D-07 -5.40D-13 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.941724653528 3.80D-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 -26.10191023 -2.45978943 -1.35458886 -0.46977153 -0.00600143 0.08804537 0.14948346 0.28523168 0.36124499 0.53329987 0.75509763 1.69010518 2.45088637 4.17683209 4.18781424 8.38065191 2 B1 -0.44834381 0.04799220 0.18399702 0.43044696 1.77597132 4.17891215 3 B2 -0.44834381 0.04799220 0.18399702 0.43044696 1.77597132 4.17891215 4 A2 0.36124499 4.17683209 E(LUMO) : -0.00600143 au (symmetry 1) - E(HOMO) : -0.44834381 au (symmetry 3) ------------------------------------------ gap : 0.44234238 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.941724653528 @ Nuclear repulsion: 8.437500000000 @ Electronic energy: -115.379224653528 @ Final gradient norm: 0.000000379542 Date and time (Linux) : Wed Oct 9 16:42:39 2019 Host name : nazare066.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 0.0003 1.0014 -0.0358 0.0347 0.1494 -0.0672 -0.4581 2 Li :s 0.0009 0.0072 0.0410 -0.1738 0.0611 0.0503 -1.3839 3 Li :s -0.0001 -0.0033 0.0024 0.0611 -0.8694 0.3653 1.5980 4 Li :pz 0.0008 -0.0077 0.0397 -0.0973 0.2105 -0.4270 0.6382 5 Li :pz -0.0002 0.0034 -0.0035 0.0673 0.3972 1.0840 -0.2657 6 Li :dxx -0.0002 -0.0015 -0.0063 0.0072 0.0006 0.0604 -0.0178 7 Li :dyy -0.0002 -0.0015 -0.0063 0.0072 0.0006 0.0604 -0.0178 8 Li :dzz 0.0002 -0.0029 0.0047 0.0235 -0.0252 -0.0711 -0.1717 9 F :s 1.0005 -0.0007 -0.0094 0.0042 0.0001 -0.0061 -0.0028 10 F :s 0.0033 0.0124 0.9442 0.0806 0.0238 -0.1088 -0.0500 11 F :s -0.0019 0.0031 0.0313 0.0016 0.0106 0.0226 0.0285 12 F :pz -0.0005 -0.0094 -0.0265 0.9042 -0.0395 -0.0051 -0.0228 13 F :pz 0.0006 0.0024 -0.0072 0.0765 -0.0085 -0.0846 -0.0241 Orbital 8 9 10 11 12 13 14 1 Li :s -0.2648 -0.0000 -0.2152 -0.9697 0.3541 0.4318 -0.0000 2 Li :s -0.7977 -0.0000 -0.5595 -4.0673 0.8689 1.1974 -0.0000 3 Li :s 0.8033 0.0000 0.3852 -0.2826 -0.2030 -0.1945 0.0000 4 Li :pz -0.7828 -0.0000 -1.2493 -0.1974 0.1853 1.0224 -0.0000 5 Li :pz 0.5063 0.0000 0.3671 0.1139 -0.1865 -0.2511 0.0000 6 Li :dxx -0.2540 -0.4999 0.2158 1.1177 -0.1198 -0.2656 -0.0174 7 Li :dyy -0.2540 0.4999 0.2158 1.1177 -0.1198 -0.2656 0.0174 8 Li :dzz 0.2688 0.0000 -0.7890 1.0595 -0.2134 0.2479 0.0000 9 F :s 0.0049 -0.0000 -0.0656 0.0028 -0.0785 0.7310 0.0000 10 F :s 0.1151 -0.0000 0.1510 0.0846 -0.3624 2.9736 0.0000 11 F :s -0.0197 0.0000 1.1976 0.0047 0.4456 -4.6317 -0.0000 12 F :pz -0.2209 0.0000 -0.0548 -0.1223 -1.3688 -0.2751 0.0000 13 F :pz -0.0882 -0.0000 -0.2729 -0.1999 1.7697 0.6334 -0.0000 14 F :dxx -0.0002 -0.0027 -0.0262 0.0024 -0.0239 0.1457 0.5002 15 F :dyy -0.0002 0.0027 -0.0262 0.0024 -0.0239 0.1457 -0.5002 16 F :dzz 0.0017 -0.0000 -0.0211 -0.0056 -0.0157 0.1568 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1198 -0.0025 -1.2427 -0.4062 -0.2864 0.0644 2 Li :px 0.0013 -0.9926 0.8066 0.1185 0.0467 -0.0286 3 Li :dxz -0.0680 0.1022 0.2486 -1.0713 -0.3645 0.0707 4 F :px -0.9081 0.1033 0.1231 0.2691 -1.3882 0.0459 5 F :px -0.0517 0.0130 0.0161 0.2639 1.8787 -0.0861 6 F :dxz 0.0069 0.0000 0.0039 0.0047 0.0162 1.0017 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1198 -0.0025 -1.2427 -0.4062 -0.2864 0.0644 2 Li :py 0.0013 -0.9926 0.8066 0.1185 0.0467 -0.0286 3 Li :dyz -0.0680 0.1022 0.2486 -1.0713 -0.3645 0.0707 4 F :py -0.9081 0.1033 0.1231 0.2691 -1.3882 0.0459 5 F :py -0.0517 0.0130 0.0161 0.2639 1.8787 -0.0861 6 F :dyz 0.0069 0.0000 0.0039 0.0047 0.0162 1.0017 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9998 -0.0348 2 F :dxy -0.0055 1.0004 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 16:42:39 2019 Host name : nazare066.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 : -107.1573590248119672 Iter. 1: Coupled cluster CC2 energy : -107.1570740292352184 Iter. 2: Coupled cluster CC2 energy : -107.1605360199963570 Iter. 3: Coupled cluster CC2 energy : -107.1621215498590800 Iter. 4: Coupled cluster CC2 energy : -107.1622912793000921 Iter. 5: Coupled cluster CC2 energy : -107.1622903001075002 Iter. 6: Coupled cluster CC2 energy : -107.1623080142057631 Iter. 7: Coupled cluster CC2 energy : -107.1623168498162073 Iter. 8: Coupled cluster CC2 energy : -107.1623163939072754 Iter. 9: Coupled cluster CC2 energy : -107.1623158712524884 Iter. 10: Coupled cluster CC2 energy : -107.1623156184217862 Iter. 11: Coupled cluster CC2 energy : -107.1623151375335397 Iter. 12: Coupled cluster CC2 energy : -107.1623149847120118 Iter. 13: Coupled cluster CC2 energy : -107.1623150193916416 Iter. 14: Coupled cluster CC2 energy : -107.1623150396769688 Iter. 15: Coupled cluster CC2 energy : -107.1623150645065294 Iter. 16: Coupled cluster CC2 energy : -107.1623150803318083 Iter. 17: Coupled cluster CC2 energy : -107.1623150817819408 CC2 energy converged to within 0.10D-07 is -107.162315081782 Final 2-norm of the CC vector function: 5.09187014D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9417246535 Total MP2 energy: -107.1573590248 Total CC2 energy: -107.1623150818 +--------------------------------------------+ ! 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 0.1814222273 4.9367499325 2 0.2348895645 6.3916701857 3 0.2404066471 6.5417976402 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.980892854435609 @@ 1 2 -106.927425517311619 @@ 1 3 -106.921908434706069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4846 % Double Excitation Contribution : 8.5154 % ||T1||/||T2|| : 3.2777 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 | | 0.899254 | | 1 1 | 2 4 | 38 | | -0.279735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.112016 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.074736 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.082631 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.072910 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.091565 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.061083 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.082631 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.072910 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.091565 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.061083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191295 Printed all double excitations greater than 0.058362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4141 % Double Excitation Contribution : 7.5859 % ||T1||/||T2|| : 3.4903 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 | | 0.641569 | | 2 2 | 2 1 | 50 | | 0.213409 | | 3 3 | 1 1 | 54 | | -0.641569 | | 3 3 | 2 1 | 55 | | -0.213409 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.064177 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.064177 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.066787 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.073850 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.074156 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062270 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062270 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.066787 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.073850 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.074156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.192265 Printed all double excitations greater than 0.055085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6190 % Double Excitation Contribution : 9.3810 % ||T1||/||T2|| : 3.1080 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 | | 0.650220 | | 3 3 | 1 1 | 54 | | 0.650220 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.063413 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.063413 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.068695 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.071669 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.073486 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.117705 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062703 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062703 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.068695 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.071669 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.073486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.190388 Printed all double excitations greater than 0.061257 -------------------------- 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 0.1801414632 4.9018985669 2 0.2302967159 6.2666924176 3 0.2339657534 6.3665320071 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.982173618596391 @@ 1 2 -106.932018365921792 @@ 1 3 -106.928349328403854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6515 % Double Excitation Contribution (+/-): 1.2450 % / 2.1034 % ||T1||/||T2|| : 5.3726 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 | | 0.916893 | | 1 1 | 2 4 | 38 | | -0.297945 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.053617 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.038456 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.037481 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.041595 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.036741 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.043372 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.046587 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.037481 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.041595 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.036741 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.043372 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.046587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.036598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3645 % Double Excitation Contribution (+/-): 1.1960 % / 1.4395 % ||T1||/||T2|| : 6.0782 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 | | 0.646632 | | 2 2 | 2 1 | 50 | | 0.237709 | | 3 3 | 1 1 | 54 | | 0.646632 | | 3 3 | 2 1 | 55 | | 0.237709 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035263 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.052167 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.035263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.032468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1993 % Double Excitation Contribution (+/-): 0.7929 % / 2.0078 % ||T1||/||T2|| : 5.8911 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 | | 0.654260 | | 2 2 | 2 1 | 50 | | 0.225301 | | 3 3 | 1 1 | 54 | | -0.654260 | | 3 3 | 2 1 | 55 | | -0.225301 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036327 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.058102 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197179 Printed all double excitations greater than 0.033471 ******************************************************************************* -------------------------- 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 0.1687058584 4.5907199316 2 0.2485550506 6.7635269788 3 0.2602158897 7.0808345534 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.993609223375771 @@ 2 2 -106.913760031198521 @@ 2 3 -106.902099192037511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2105 % Double Excitation Contribution : 8.7895 % ||T1||/||T2|| : 3.2214 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 | | 0.896380 | | 1 2 | 2 1 | 22 | | -0.283695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.094160 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.065826 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.097567 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.087500 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.103505 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.066712 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.082179 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.073496 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.090407 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.060064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191008 Printed all double excitations greater than 0.059294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8036 % Double Excitation Contribution : 8.1964 % ||T1||/||T2|| : 3.3467 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 | | 0.901375 | | 2 1 | 2 4 | 17 | | 0.310122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.088654 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.069826 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.091097 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060640 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.080754 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.066752 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.089304 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060631 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.106144 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.074165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.191628 Printed all double excitations greater than 0.057259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1816 % Double Excitation Contribution : 7.8184 % ||T1||/||T2|| : 3.4337 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 | | 0.247998 | | 1 2 | 2 1 | 22 | | 0.875139 | | 1 2 | 3 1 | 23 | | 0.264828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.064537 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.087701 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.069424 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.098647 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.066037 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.073607 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.059268 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.082544 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.059510 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.081674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.192023 Printed all double excitations greater than 0.055923 ******************************************************************************* -------------------------- 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 0.1684225808 4.5830115547 2 0.2475723800 6.7367871529 3 0.2564641917 6.9787456568 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.993892501023211 @@ 2 2 -106.914742701745467 @@ 2 3 -106.905850890068251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8058 % Double Excitation Contribution (+/-): 1.0133 % / 2.1810 % ||T1||/||T2|| : 5.5051 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 | | 0.917814 | | 1 2 | 2 1 | 22 | | -0.306090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.047911 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.045599 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.040621 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.043803 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.052789 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.037008 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.041993 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.037570 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.042837 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.046253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196780 Printed all double excitations greater than 0.035745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9724 % Double Excitation Contribution (+/-): 0.9983 % / 2.0293 % ||T1||/||T2|| : 5.6595 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 | | 0.919198 | | 2 1 | 2 4 | 17 | | 0.328950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.039096 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.042494 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.045884 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.037544 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.041053 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.042104 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.045437 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.053077 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.037994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196949 Printed all double excitations greater than 0.034800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1455 % Double Excitation Contribution (+/-): 0.9115 % / 1.9431 % ||T1||/||T2|| : 5.8337 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 | | 0.267914 | | 1 2 | 2 1 | 22 | | 0.882448 | | 1 2 | 3 1 | 23 | | 0.283013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.040635 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.034287 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.045879 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.036782 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036388 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.041362 | | 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.037456 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.041091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033791 ******************************************************************************* -------------------------- 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 0.1687058584 4.5907199316 2 0.2485550506 6.7635269788 3 0.2602158897 7.0808345534 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.993609223375771 @@ 3 2 -106.913760031198521 @@ 3 3 -106.902099192037511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2105 % Double Excitation Contribution : 8.7895 % ||T1||/||T2|| : 3.2214 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 | | 0.896380 | | 1 3 | 2 1 | 24 | | -0.283695 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.090407 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.060064 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.097567 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.087500 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.103505 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.066712 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.094160 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.065826 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.082179 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.073496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191008 Printed all double excitations greater than 0.059294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8036 % Double Excitation Contribution : 8.1964 % ||T1||/||T2|| : 3.3467 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 | | 0.901375 | | 3 1 | 2 4 | 17 | | 0.310122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.080754 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.066752 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.089304 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060631 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.088654 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.069826 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.091097 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060640 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.106144 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.074165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.191628 Printed all double excitations greater than 0.057259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1816 % Double Excitation Contribution : 7.8184 % ||T1||/||T2|| : 3.4337 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 | | 0.247998 | | 1 3 | 2 1 | 24 | | 0.875139 | | 1 3 | 3 1 | 25 | | 0.264828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.081674 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.064537 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.073607 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.059268 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.082544 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.059510 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.087701 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.069424 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.098647 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.066037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.192023 Printed all double excitations greater than 0.055923 ******************************************************************************* -------------------------- 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 0.1684225808 4.5830115547 2 0.2475723800 6.7367871529 3 0.2564641917 6.9787456568 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.993892501023211 @@ 3 2 -106.914742701745467 @@ 3 3 -106.905850890068251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8058 % Double Excitation Contribution (+/-): 1.0133 % / 2.1810 % ||T1||/||T2|| : 5.5051 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 | | 0.917814 | | 1 3 | 2 1 | 24 | | -0.306090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.046253 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.045599 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.040621 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.052789 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.047911 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.041993 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.037570 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.043803 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.037008 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.042837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196780 Printed all double excitations greater than 0.035745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9724 % Double Excitation Contribution (+/-): 0.9983 % / 2.0293 % ||T1||/||T2|| : 5.6595 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 | | 0.919198 | | 3 1 | 2 4 | 17 | | 0.328950 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.041053 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.045437 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.039096 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.042494 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.045884 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.053077 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.037994 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.042104 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.037544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196949 Printed all double excitations greater than 0.034800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1455 % Double Excitation Contribution (+/-): 0.9115 % / 1.9431 % ||T1||/||T2|| : 5.8337 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 | | 0.267914 | | 1 3 | 2 1 | 24 | | 0.882448 | | 1 3 | 3 1 | 25 | | 0.283013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.041091 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.036782 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.041362 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.040635 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.034287 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.045879 | | 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.037456 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033791 ******************************************************************************* -------------------------- 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. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2348903751 6.3916922430 2 0.2365336872 6.4364090409 3 0.3328526948 9.0573825645 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.927424706721993 @@ 4 2 -106.925781394584902 @@ 4 3 -106.829462386945337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4941 % Double Excitation Contribution : 8.5059 % ||T1||/||T2|| : 3.2797 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 | | 0.638357 | | 2 3 | 2 1 | 15 | | 0.212341 | | 3 2 | 1 1 | 9 | | 0.638376 | | 3 2 | 2 1 | 10 | | 0.212348 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.063860 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.069780 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.072052 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.063104 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063706 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.063862 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.063106 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063708 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.069778 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.072050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191305 Printed all double excitations greater than 0.058330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9097 % Double Excitation Contribution : 8.0903 % ||T1||/||T2|| : 3.3705 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 | | 0.640578 | | 2 3 | 2 1 | 15 | | 0.210754 | | 3 2 | 1 1 | 9 | | -0.640534 | | 3 2 | 2 1 | 10 | | -0.210739 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.064156 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | 0.061986 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071795 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.061991 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063946 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.064152 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | 0.061986 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063942 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.061991 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191739 Printed all double excitations greater than 0.056887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5316 % Double Excitation Contribution : 8.4684 % ||T1||/||T2|| : 3.2876 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 | | -0.211115 | | 2 3 | 2 1 | 15 | | 0.638381 | | 3 2 | 1 1 | 9 | | -0.211141 | | 3 2 | 2 1 | 10 | | 0.638459 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.064328 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.063807 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.064321 | | 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.059980 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.061042 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.071392 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.063799 | | 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.059973 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.061036 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.071384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.191344 Printed all double excitations greater than 0.058201 ******************************************************************************* -------------------------- 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. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2339659578 6.3665375706 2 0.2359981392 6.4218360391 3 0.3323538817 9.0438091697 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.928349123951904 @@ 4 2 -106.926316942563375 @@ 4 3 -106.829961200043670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1993 % Double Excitation Contribution (+/-): 0.7929 % / 2.0077 % ||T1||/||T2|| : 5.8912 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 | | 0.654270 | | 2 3 | 2 1 | 15 | | 0.225300 | | 3 2 | 1 1 | 9 | | 0.654253 | | 3 2 | 2 1 | 10 | | 0.225293 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036488 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197179 Printed all double excitations greater than 0.033470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0335 % Double Excitation Contribution (+/-): 0.8183 % / 2.1483 % ||T1||/||T2|| : 5.7192 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 | | -0.657683 | | 2 3 | 2 1 | 15 | | -0.217549 | | 3 2 | 1 1 | 9 | | 0.657732 | | 3 2 | 2 1 | 10 | | 0.217564 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | 0.035242 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.037118 | | 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | -0.035240 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.034447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8931 % Double Excitation Contribution (+/-): 0.9682 % / 2.1388 % ||T1||/||T2|| : 5.5844 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 | | -0.224311 | | 2 3 | 2 1 | 15 | | 0.653104 | | 3 2 | 1 1 | 9 | | -0.224250 | | 3 2 | 2 1 | 10 | | 0.652918 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.035886 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.035897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035253 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 : -107.1623150817819408 Iter. 1: Coupled cluster CCSD energy : -107.1531668092410570 Iter. 2: Coupled cluster CCSD energy : -107.1555582230679278 Iter. 3: Coupled cluster CCSD energy : -107.1571372000875471 Iter. 4: Coupled cluster CCSD energy : -107.1569727869087814 Iter. 5: Coupled cluster CCSD energy : -107.1568818424618854 Iter. 6: Coupled cluster CCSD energy : -107.1568392404821850 Iter. 7: Coupled cluster CCSD energy : -107.1568211081736877 Iter. 8: Coupled cluster CCSD energy : -107.1568169724237833 Iter. 9: Coupled cluster CCSD energy : -107.1568182579015058 Iter. 10: Coupled cluster CCSD energy : -107.1568186096704665 Iter. 11: Coupled cluster CCSD energy : -107.1568189529380959 Iter. 12: Coupled cluster CCSD energy : -107.1568189549258392 CCSD energy converged to within 0.10D-07 is -107.156818954926 Final 2-norm of the CC vector function: 3.46725546D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9417246535 Total RSTAR energy: -107.1623150818 Total CCSD energy: -107.1568189549 +--------------------------------------------+ ! 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 0.2224636734 6.0535444904 2 0.2657477161 7.2313632044 3 0.2850058177 7.7554028066 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.934355281499975 @@ 1 2 -106.891071238874744 @@ 1 3 -106.871813137259991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3543 % Double Excitation Contribution : 4.6457 % ||T1||/||T2|| : 4.5305 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 | | 0.897811 | | 1 1 | 2 4 | 38 | | -0.333796 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.076132 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070369 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.064395 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.051182 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.064395 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.051182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195299 Printed all double excitations greater than 0.043108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3208 % Double Excitation Contribution : 4.6792 % ||T1||/||T2|| : 4.5134 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 | | 0.634444 | | 2 2 | 2 1 | 50 | | 0.253779 | | 3 3 | 1 1 | 54 | | -0.634444 | | 3 3 | 2 1 | 55 | | -0.253779 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.051987 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.063529 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.046784 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.051987 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.063529 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.046784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195265 Printed all double excitations greater than 0.043263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0793 % Double Excitation Contribution : 4.9207 % ||T1||/||T2|| : 4.3957 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 | | 0.662822 | | 3 3 | 1 1 | 54 | | 0.662822 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.047388 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.060521 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.048189 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.061447 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.046192 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.046192 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.047388 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.060521 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.048189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.195017 Printed all double excitations greater than 0.044366 -------------------------- 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 0.2186362258 5.9493943420 2 0.2572006562 6.9987858753 3 0.2626575773 7.1472762522 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.938182729142994 @@ 1 2 -106.899618298712696 @@ 1 3 -106.894161377601506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3909 % Double Excitation Contribution (+/-): 0.4929 % / 1.1162 % ||T1||/||T2|| : 7.8196 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 | | 0.896052 | | 1 1 | 2 4 | 38 | | -0.350333 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.034258 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.035057 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.027263 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.032295 | | 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.025628 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.027263 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.032295 | | 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.025628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6005 % Double Excitation Contribution (+/-): 0.5401 % / 0.8594 % ||T1||/||T2|| : 8.3936 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 | | 0.624584 | | 2 2 | 2 1 | 50 | | 0.278803 | | 3 3 | 1 1 | 54 | | 0.624584 | | 3 3 | 2 1 | 55 | | 0.278803 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.024883 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.025860 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.024883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5106 % Double Excitation Contribution (+/-): 0.3350 % / 1.1544 % ||T1||/||T2|| : 8.1326 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 | | 0.638191 | | 2 2 | 2 1 | 50 | | 0.267988 | | 3 3 | 1 1 | 54 | | -0.638191 | | 3 3 | 2 1 | 55 | | -0.267988 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.026023 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.030414 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.025266 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.025266 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.026023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024409 ******************************************************************************* -------------------------- 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 0.2054757146 5.5912786146 2 0.2830756638 7.7028806473 3 0.2917193229 7.9380865775 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.951343240368828 @@ 2 2 -106.873743291158789 @@ 2 3 -106.865099632002853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0727 % Double Excitation Contribution : 4.9273 % ||T1||/||T2|| : 4.3926 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 | | 0.897837 | | 1 2 | 2 1 | 22 | | -0.330868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.060375 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.053930 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.053039 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.055106 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.082462 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.066308 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.064878 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.050868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195010 Printed all double excitations greater than 0.044395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3200 % Double Excitation Contribution : 4.6800 % ||T1||/||T2|| : 4.5130 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 | | 0.891618 | | 2 1 | 2 4 | 17 | | 0.373046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.047665 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.044054 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.065656 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051022 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.063117 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050332 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.071428 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195264 Printed all double excitations greater than 0.043267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3576 % Double Excitation Contribution : 4.6424 % ||T1||/||T2|| : 4.5322 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 | | 0.294919 | | 1 2 | 2 1 | 22 | | 0.857900 | | 1 2 | 3 1 | 23 | | 0.316228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.052235 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.049894 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.047367 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.078316 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.065177 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.058675 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.049963 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.051379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043093 ******************************************************************************* -------------------------- 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 0.2031556846 5.5281473873 2 0.2805153755 7.6332116597 3 0.2867141426 7.8018886924 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.953663270353672 @@ 2 2 -106.876303579418405 @@ 2 3 -106.870104812337388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3838 % Double Excitation Contribution (+/-): 0.4101 % / 1.2061 % ||T1||/||T2|| : 7.8023 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 | | 0.900053 | | 1 2 | 2 1 | 22 | | -0.361693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.029937 | | 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | 0.027062 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.025943 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.040623 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.033132 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.027192 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.032743 | | 1 1 2 1 | 7 12 1 3 | 27 36 | (-) 1217 | -0.025584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4667 % Double Excitation Contribution (+/-): 0.4073 % / 1.1260 % ||T1||/||T2|| : 8.0137 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 | | 0.889428 | | 2 1 | 2 4 | 17 | | 0.393815 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.031834 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025206 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.026545 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.031677 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025166 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.034928 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.034523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4872 % Double Excitation Contribution (+/-): 0.3780 % / 1.1348 % ||T1||/||T2|| : 8.0686 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 | | 0.326875 | | 1 2 | 2 1 | 22 | | 0.843758 | | 1 2 | 3 1 | 23 | | 0.330771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | 0.025801 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.035780 | | 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.031505 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.029227 | | 2 1 1 1 | 2 2 4 4 | 17 38 | (-) 1275 | -0.024730 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.025668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024599 ******************************************************************************* -------------------------- 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 0.2054757146 5.5912786146 2 0.2830756638 7.7028806473 3 0.2917193229 7.9380865775 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.951343240368828 @@ 3 2 -106.873743291158789 @@ 3 3 -106.865099632002853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0727 % Double Excitation Contribution : 4.9273 % ||T1||/||T2|| : 4.3926 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 | | 0.897837 | | 1 3 | 2 1 | 24 | | -0.330868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.064878 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.050868 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.053039 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.055106 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.082462 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.066308 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.060375 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.053930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195010 Printed all double excitations greater than 0.044395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3200 % Double Excitation Contribution : 4.6800 % ||T1||/||T2|| : 4.5130 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 | | 0.891618 | | 3 1 | 2 4 | 17 | | 0.373046 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.063117 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050332 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.047665 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.044054 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.065656 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051022 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.071428 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195264 Printed all double excitations greater than 0.043267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3576 % Double Excitation Contribution : 4.6424 % ||T1||/||T2|| : 4.5322 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 | | 0.294919 | | 1 3 | 2 1 | 24 | | 0.857900 | | 1 3 | 3 1 | 25 | | 0.316228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.051379 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.052235 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.058675 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.049963 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.049894 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.047367 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.078316 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.065177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043093 ******************************************************************************* -------------------------- 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 0.2031556846 5.5281473873 2 0.2805153755 7.6332116597 3 0.2867141426 7.8018886924 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.953663270353672 @@ 3 2 -106.876303579418391 @@ 3 3 -106.870104812337374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3838 % Double Excitation Contribution (+/-): 0.4101 % / 1.2061 % ||T1||/||T2|| : 7.8023 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 | | 0.900053 | | 1 3 | 2 1 | 24 | | -0.361693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.032743 | | 3 1 1 1 | 2 4 1 4 | 2 40 | (-) 1328 | -0.025584 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.025943 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.040623 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.033132 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.029937 | | 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | 0.027062 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.027192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4667 % Double Excitation Contribution (+/-): 0.4073 % / 1.1260 % ||T1||/||T2|| : 8.0137 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 | | 0.889428 | | 3 1 | 2 4 | 17 | | 0.393815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.031677 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025166 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.031834 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025206 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.034928 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.034523 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.026545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4872 % Double Excitation Contribution (+/-): 0.3780 % / 1.1348 % ||T1||/||T2|| : 8.0686 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 | | 0.326875 | | 1 3 | 2 1 | 24 | | 0.843758 | | 1 3 | 3 1 | 25 | | 0.330771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.025668 | | 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | 0.025801 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.029227 | | 1 1 3 1 | 4 5 1 4 | 26 41 | (-) 1386 | -0.024730 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.035780 | | 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.031505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024599 ******************************************************************************* -------------------------- 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 0.2657474987 7.2313572898 2 0.2670364540 7.2664315482 3 0.3674470715 9.9987434401 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.891071456230378 @@ 4 2 -106.889782500912460 @@ 4 3 -106.789371883400790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9771 % Double Excitation Contribution : 5.0229 % ||T1||/||T2|| : 4.3484 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 | | 0.633303 | | 2 3 | 2 1 | 15 | | 0.253313 | | 3 2 | 1 1 | 9 | | 0.633303 | | 3 2 | 2 1 | 10 | | 0.253313 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.046363 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.057683 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.046363 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.046888 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.046888 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.057683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194912 Printed all double excitations greater than 0.044824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2562 % Double Excitation Contribution : 4.7438 % ||T1||/||T2|| : 4.4811 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 | | 0.634606 | | 2 3 | 2 1 | 15 | | 0.252943 | | 3 2 | 1 1 | 9 | | -0.634605 | | 3 2 | 2 1 | 10 | | -0.252942 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.046185 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.056831 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | -0.046185 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.046662 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.046662 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.056831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195199 Printed all double excitations greater than 0.043561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1173 % Double Excitation Contribution : 4.8827 % ||T1||/||T2|| : 4.4137 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 | | -0.266565 | | 2 3 | 2 1 | 15 | | 0.629333 | | 3 2 | 1 1 | 9 | | -0.266577 | | 3 2 | 2 1 | 10 | | 0.629362 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.047304 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.057723 | | 2 1 3 1 | 3 8 1 3 | 16 32 | 1730 | 0.045544 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.047301 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.057720 | | 4 2 1 2 | 1 1 3 1 | 5 49 | 2025 | 0.045542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195056 Printed all double excitations greater than 0.044194 ******************************************************************************* -------------------------- 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 0.2626526731 7.1471428016 2 0.2665026976 7.2519072979 3 0.3662073057 9.9650076968 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.894166281820262 @@ 4 2 -106.890316257307376 @@ 4 3 -106.790611649193451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5105 % Double Excitation Contribution (+/-): 0.3350 % / 1.1545 % ||T1||/||T2|| : 8.1324 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 | | 0.638188 | | 2 3 | 2 1 | 15 | | 0.267989 | | 3 2 | 1 1 | 9 | | 0.638188 | | 3 2 | 2 1 | 10 | | 0.267990 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.028455 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.028455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4299 % Double Excitation Contribution (+/-): 0.3452 % / 1.2249 % ||T1||/||T2|| : 7.9178 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 | | -0.644440 | | 2 3 | 2 1 | 15 | | -0.258085 | | 3 2 | 1 1 | 9 | | 0.644440 | | 3 2 | 2 1 | 10 | | 0.258085 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.029216 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3933 % Double Excitation Contribution (+/-): 0.3987 % / 1.2080 % ||T1||/||T2|| : 7.8255 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 | | -0.284073 | | 2 3 | 2 1 | 15 | | 0.632695 | | 3 2 | 1 1 | 9 | | -0.284070 | | 3 2 | 2 1 | 10 | | 0.632690 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.028298 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.028298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025351 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 : -107.1568189549258392 Iter. 1: Coupled cluster CC3 energy : -107.1612025715067773 Iter. 2: Coupled cluster CC3 energy : -107.1606185842289136 Iter. 3: Coupled cluster CC3 energy : -107.1607769677428763 Iter. 4: Coupled cluster CC3 energy : -107.1608419429521035 Iter. 5: Coupled cluster CC3 energy : -107.1608603379104068 Iter. 6: Coupled cluster CC3 energy : -107.1608592357519143 Iter. 7: Coupled cluster CC3 energy : -107.1608587984261902 Iter. 8: Coupled cluster CC3 energy : -107.1608588082633702 CC3 energy converged to within 0.10D-07 is -107.160858808263 Final 2-norm of the CC vector function: 1.27330225D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9417246535 Total RSTAR energy: -107.1568189549 Total CC3 energy: -107.1608588083 +--------------------------------------------+ ! 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= 0.285006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2177393890 5.9249901731 2 0.2653805074 7.2213709482 3 0.2790838507 7.5942578875 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.943119419213858 @@ 1 2 -106.895478300881976 @@ 1 3 -106.881774957587751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9771 % Double Excitation Contribution : 10.0229 % ||T1||/||T2|| : 2.9962 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 | | 0.875492 | | 1 1 | 2 4 | 38 | | -0.313735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.120033 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069788 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.089084 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.083610 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.103205 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.089084 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.083610 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.103205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.189712 Printed all double excitations greater than 0.063318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6634 % Double Excitation Contribution : 8.3366 % ||T1||/||T2|| : 3.3159 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 | | 0.620400 | | 2 2 | 2 1 | 50 | | 0.253229 | | 3 3 | 1 1 | 54 | | -0.620400 | | 3 3 | 2 1 | 55 | | -0.253229 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.065739 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.065739 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.061450 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.082208 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085324 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062469 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062469 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.061450 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.082208 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.191482 Printed all double excitations greater than 0.057746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1365 % Double Excitation Contribution : 10.8635 % ||T1||/||T2|| : 2.8645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.637793 | | 3 3 | 1 1 | 54 | | 0.637793 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.066014 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081308 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084566 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.124450 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074605 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.072257 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074605 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.072257 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.066014 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.081308 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.188824 Printed all double excitations greater than 0.065920 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= 0.279084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217778 5.926033 2 0.265397 7.221817 3 0.279128 7.595454 Converged root to diff. -0.000044 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.881730996838201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0127 % Double Excitation Contribution : 9.9873 % ||T1||/||T2|| : 3.0021 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 | | 0.875666 | | 1 1 | 2 4 | 38 | | -0.313789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.119819 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069810 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.088780 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.083385 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.103030 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.088780 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.083385 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.103030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.189750 Printed all double excitations greater than 0.063205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6823 % Double Excitation Contribution : 8.3177 % ||T1||/||T2|| : 3.3200 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 | | 0.620458 | | 2 2 | 2 1 | 50 | | 0.253271 | | 3 3 | 1 1 | 54 | | -0.620458 | | 3 3 | 2 1 | 55 | | -0.253271 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.065625 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.065625 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.061324 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.082070 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085243 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062378 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062378 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.061324 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.082070 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191502 Printed all double excitations greater than 0.057681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1758 % Double Excitation Contribution : 10.8242 % ||T1||/||T2|| : 2.8703 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 | | 0.637935 | | 3 3 | 1 1 | 54 | | 0.637935 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.065853 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081135 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084461 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.124063 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074404 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.072140 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074404 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.072140 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.065853 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.081135 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.188866 Printed all double excitations greater than 0.065800 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= 0.265397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217875 5.928685 2 0.265432 7.222785 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.895426328482912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0929 % Double Excitation Contribution : 9.9071 % ||T1||/||T2|| : 3.0156 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 | | 0.876047 | | 1 1 | 2 4 | 38 | | -0.313981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.119341 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069867 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.088098 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.082864 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.102628 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.088098 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.082864 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.102628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.189835 Printed all double excitations greater than 0.062951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7251 % Double Excitation Contribution : 8.2749 % ||T1||/||T2|| : 3.3294 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 | | 0.620612 | | 2 2 | 2 1 | 50 | | 0.253314 | | 3 3 | 1 1 | 54 | | -0.620612 | | 3 3 | 2 1 | 55 | | -0.253314 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.065366 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.065366 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.061040 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081759 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085057 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062177 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062177 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.061040 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.081759 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191546 Printed all double excitations greater than 0.057532 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218183 5.937054 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218182 5.937030 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.942676961845592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3550 % Double Excitation Contribution : 9.6450 % ||T1||/||T2|| : 3.0607 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 | | 0.877074 | | 1 1 | 2 4 | 38 | | -0.315157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.117730 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070012 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.085833 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.081137 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.101276 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.085833 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.081137 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.101276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.190111 Printed all double excitations greater than 0.062113 -------------------------- 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= 0.262658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2154808584 5.8635324277 2 0.2588602051 7.0439444983 3 0.2634503943 7.1688498985 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.945377949867378 @@ 1 2 -106.901998603140100 @@ 1 3 -106.897408414002314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0921 % Double Excitation Contribution (+/-): 1.4871 % / 2.4208 % ||T1||/||T2|| : 4.9587 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 | | 0.893132 | | 1 1 | 2 4 | 38 | | -0.334807 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.054691 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.043089 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.044286 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.040195 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.041651 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047327 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052139 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.043089 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.044286 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.040195 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.041651 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047327 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196053 Printed all double excitations greater than 0.039537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2271 % Double Excitation Contribution (+/-): 1.3386 % / 1.4343 % ||T1||/||T2|| : 5.9214 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 | | 0.622545 | | 2 2 | 2 1 | 50 | | 0.278147 | | 3 3 | 1 1 | 54 | | 0.622545 | | 3 3 | 2 1 | 55 | | 0.278147 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034932 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.053709 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035362 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035362 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0671 % Double Excitation Contribution (+/-): 0.6916 % / 2.2413 % ||T1||/||T2|| : 5.7529 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 | | 0.633032 | | 2 2 | 2 1 | 50 | | 0.267886 | | 3 3 | 1 1 | 54 | | -0.633032 | | 3 3 | 2 1 | 55 | | -0.267886 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036410 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.057881 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.038152 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.037346 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.038152 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.037346 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197045 Printed all double excitations greater than 0.034251 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= 0.263450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215489 5.863749 2 0.258866 7.044115 3 0.263454 7.168955 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 -106.897404536042828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0921 % Double Excitation Contribution (+/-): 1.4871 % / 2.4208 % ||T1||/||T2|| : 4.9587 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 | | 0.893131 | | 1 1 | 2 4 | 38 | | -0.334807 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.054691 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.043089 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.044286 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.040195 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.041651 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047327 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052139 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.043089 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.044286 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.040195 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.041651 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047327 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196053 Printed all double excitations greater than 0.039537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2271 % Double Excitation Contribution (+/-): 1.3386 % / 1.4343 % ||T1||/||T2|| : 5.9214 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 | | 0.622545 | | 2 2 | 2 1 | 50 | | 0.278147 | | 3 3 | 1 1 | 54 | | 0.622545 | | 3 3 | 2 1 | 55 | | 0.278147 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034932 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.053709 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035362 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035362 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0661 % Double Excitation Contribution (+/-): 0.6918 % / 2.2421 % ||T1||/||T2|| : 5.7519 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 | | 0.633043 | | 2 2 | 2 1 | 50 | | 0.267843 | | 3 3 | 1 1 | 54 | | -0.633043 | | 3 3 | 2 1 | 55 | | -0.267843 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036422 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.057901 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.038159 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.037353 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.038159 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.037353 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.034257 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= 0.258866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215510 5.864329 2 0.258869 7.044184 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.901989799847215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1018 % Double Excitation Contribution (+/-): 1.4830 % / 2.4152 % ||T1||/||T2|| : 4.9652 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 | | 0.893185 | | 1 1 | 2 4 | 38 | | -0.334804 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.054616 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.043000 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.044195 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.040128 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.041582 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047272 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052082 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.043000 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.044195 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.040128 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.041582 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047272 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196063 Printed all double excitations greater than 0.039488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2318 % Double Excitation Contribution (+/-): 1.3358 % / 1.4323 % ||T1||/||T2|| : 5.9267 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 | | 0.622567 | | 2 2 | 2 1 | 50 | | 0.278135 | | 3 3 | 1 1 | 54 | | 0.622567 | | 3 3 | 2 1 | 55 | | 0.278135 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034902 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.053621 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035316 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035316 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197212 Printed all double excitations greater than 0.033276 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215726 5.870201 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215728 5.870258 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 -106.945130795324431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2130 % Double Excitation Contribution (+/-): 1.4303 % / 2.3566 % ||T1||/||T2|| : 5.0405 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 | | 0.893461 | | 1 1 | 2 4 | 38 | | -0.335467 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.053920 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.041841 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.043173 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.039224 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.040797 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.046586 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051441 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.041841 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.043173 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.039224 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.040797 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.046586 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196177 Printed all double excitations greater than 0.038920 ******************************************************************************* -------------------------- 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= 0.291719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2025071478 5.5104998053 2 0.2814925475 7.6598018622 3 0.2923827818 7.9561402119 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.958351660416739 @@ 2 2 -106.879366260765295 @@ 2 3 -106.868476026464805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0137 % Double Excitation Contribution : 9.9863 % ||T1||/||T2|| : 3.0023 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 | | 0.874694 | | 1 2 | 2 1 | 22 | | -0.315760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.101308 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.093265 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.090447 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116936 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065190 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.087580 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.083007 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.101705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.189751 Printed all double excitations greater than 0.063202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8873 % Double Excitation Contribution : 9.1127 % ||T1||/||T2|| : 3.1581 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 | | 0.868233 | | 2 1 | 2 4 | 17 | | 0.370473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.086372 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.078222 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.098343 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.082527 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.075991 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096312 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.106627 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190670 Printed all double excitations greater than 0.060375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2141 % Double Excitation Contribution : 8.7859 % ||T1||/||T2|| : 3.2221 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 | | 0.278171 | | 1 2 | 2 1 | 22 | | 0.842262 | | 1 2 | 3 1 | 23 | | 0.306243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.084684 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.077264 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.106723 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064596 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.075772 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.068368 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.087758 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.083032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059282 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= 0.292383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202504 5.510417 2 0.281491 7.659755 3 0.292382 7.956113 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.868477013715790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0137 % Double Excitation Contribution : 9.9863 % ||T1||/||T2|| : 3.0023 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 | | 0.874696 | | 1 2 | 2 1 | 22 | | -0.315754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.101308 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.093265 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.090447 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116936 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065190 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.087580 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.083007 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.101705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.189751 Printed all double excitations greater than 0.063202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8873 % Double Excitation Contribution : 9.1127 % ||T1||/||T2|| : 3.1581 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 | | 0.868233 | | 2 1 | 2 4 | 17 | | 0.370473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.086372 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.078222 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.098343 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.082527 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.075991 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096312 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.106627 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190670 Printed all double excitations greater than 0.060375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2141 % Double Excitation Contribution : 8.7859 % ||T1||/||T2|| : 3.2221 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 | | 0.278166 | | 1 2 | 2 1 | 22 | | 0.842264 | | 1 2 | 3 1 | 23 | | 0.306243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.084685 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.077264 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.106723 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064596 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.075772 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.068368 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.087758 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.083032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059282 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= 0.281491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202560 5.511930 2 0.281528 7.660775 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.879330486790678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0666 % Double Excitation Contribution : 9.9334 % ||T1||/||T2|| : 3.0111 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 | | 0.874959 | | 1 2 | 2 1 | 22 | | -0.315844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.100962 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.092880 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.090145 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116687 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065227 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.087113 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.082650 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.101432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.189807 Printed all double excitations greater than 0.063035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9305 % Double Excitation Contribution : 9.0695 % ||T1||/||T2|| : 3.1664 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 | | 0.868467 | | 2 1 | 2 4 | 17 | | 0.370506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.086011 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.077929 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.098115 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.082128 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.075684 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096079 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.106360 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.190715 Printed all double excitations greater than 0.060231 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202947 5.522473 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202946 5.522438 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.957912930386627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4409 % Double Excitation Contribution : 9.5591 % ||T1||/||T2|| : 3.0759 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 | | 0.876624 | | 1 2 | 2 1 | 22 | | -0.317040 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.098482 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.090127 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.088001 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.114895 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065436 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.083715 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.080024 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.099373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190201 Printed all double excitations greater than 0.061836 ******************************************************************************* -------------------------- 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= 0.286714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2012146771 5.4753298860 2 0.2798719552 7.6157033036 3 0.2879525006 7.8355861279 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.959644131209316 @@ 2 2 -106.880986853023032 @@ 2 3 -106.872906307669609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3519 % Double Excitation Contribution (+/-): 1.0840 % / 2.5641 % ||T1||/||T2|| : 5.1392 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 | | 0.895306 | | 1 2 | 2 1 | 22 | | -0.345839 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.051380 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.046385 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.044989 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.045413 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058971 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.042054 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.044757 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039316 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042480 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.046601 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7165 % Double Excitation Contribution (+/-): 0.9991 % / 2.2844 % ||T1||/||T2|| : 5.4273 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 | | 0.884327 | | 2 1 | 2 4 | 17 | | 0.393712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.039973 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.037698 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041045 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048946 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.039775 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.041821 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.036600 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.038542 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.044045 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048959 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.053781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196689 Printed all double excitations greater than 0.036241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8618 % Double Excitation Contribution (+/-): 0.9218 % / 2.2164 % ||T1||/||T2|| : 5.5556 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 | | 0.306666 | | 1 2 | 2 1 | 22 | | 0.845508 | | 1 2 | 3 1 | 23 | | 0.324983 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.039548 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.037925 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.050257 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.038120 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036906 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.044291 | | 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.036989 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.041953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035430 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= 0.287953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201226 5.475646 2 0.279883 7.615999 3 0.287963 7.835878 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.872895586771165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3519 % Double Excitation Contribution (+/-): 1.0840 % / 2.5641 % ||T1||/||T2|| : 5.1392 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 | | 0.895304 | | 1 2 | 2 1 | 22 | | -0.345844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.051380 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.046384 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.044989 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.045413 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058971 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.042053 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.044757 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039316 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042480 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.046601 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7165 % Double Excitation Contribution (+/-): 0.9991 % / 2.2844 % ||T1||/||T2|| : 5.4273 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 | | 0.884327 | | 2 1 | 2 4 | 17 | | 0.393712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.039973 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.037698 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041045 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048946 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.039775 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.041821 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.036600 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.038542 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.044045 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048959 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.053781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196689 Printed all double excitations greater than 0.036241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8618 % Double Excitation Contribution (+/-): 0.9218 % / 2.2164 % ||T1||/||T2|| : 5.5556 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 | | 0.306673 | | 1 2 | 2 1 | 22 | | 0.845504 | | 1 2 | 3 1 | 23 | | 0.324984 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.039548 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.037925 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.050257 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.038119 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036905 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.044291 | | 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.036989 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.041952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035430 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= 0.279883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201245 5.476153 2 0.279905 7.616603 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.880953772597522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3673 % Double Excitation Contribution (+/-): 1.0785 % / 2.5542 % ||T1||/||T2|| : 5.1505 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 | | 0.895375 | | 1 2 | 2 1 | 22 | | -0.345877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.051257 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.046241 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.044874 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.045286 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058882 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.041873 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.044593 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039177 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042353 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.046498 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196334 Printed all double excitations greater than 0.038119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7283 % Double Excitation Contribution (+/-): 0.9951 % / 2.2766 % ||T1||/||T2|| : 5.4374 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 | | 0.884409 | | 2 1 | 2 4 | 17 | | 0.393685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.039846 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.037609 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040963 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048871 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.039645 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.041690 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.036499 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.038448 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043967 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048881 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.053670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196701 Printed all double excitations greater than 0.036176 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201577 5.485183 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201580 5.485262 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.959279130768621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5308 % Double Excitation Contribution (+/-): 1.0203 % / 2.4490 % ||T1||/||T2|| : 5.2749 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 | | 0.895843 | | 1 2 | 2 1 | 22 | | -0.346882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.049912 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.044703 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.043650 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.043952 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.057899 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.039918 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.042859 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.037659 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.041007 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.045335 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.050817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196500 Printed all double excitations greater than 0.037252 ******************************************************************************* -------------------------- 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= 0.291719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2025071478 5.5104998053 2 0.2814925475 7.6598018622 3 0.2923827818 7.9561402119 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.958351660416739 @@ 3 2 -106.879366260765295 @@ 3 3 -106.868476026464805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0137 % Double Excitation Contribution : 9.9863 % ||T1||/||T2|| : 3.0023 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 | | 0.874694 | | 1 3 | 2 1 | 24 | | -0.315760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.101705 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.093265 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.090447 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116936 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065190 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.101308 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.087580 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.083007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.189751 Printed all double excitations greater than 0.063202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8873 % Double Excitation Contribution : 9.1127 % ||T1||/||T2|| : 3.1581 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 | | 0.868233 | | 3 1 | 2 4 | 17 | | 0.370473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.082527 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.075991 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096312 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.086372 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.078222 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.098343 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.106627 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190670 Printed all double excitations greater than 0.060375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2141 % Double Excitation Contribution : 8.7859 % ||T1||/||T2|| : 3.2221 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 | | 0.278171 | | 1 3 | 2 1 | 24 | | 0.842262 | | 1 3 | 3 1 | 25 | | 0.306243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.083032 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.075772 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.068368 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.087758 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.084684 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.077264 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.106723 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059282 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= 0.292383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202504 5.510417 2 0.281491 7.659755 3 0.292382 7.956113 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.868477013715790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0137 % Double Excitation Contribution : 9.9863 % ||T1||/||T2|| : 3.0023 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 | | 0.874696 | | 1 3 | 2 1 | 24 | | -0.315754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.101705 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.093265 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.090447 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116936 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065190 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.101308 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.087580 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.083007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.189751 Printed all double excitations greater than 0.063202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8873 % Double Excitation Contribution : 9.1127 % ||T1||/||T2|| : 3.1581 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 | | 0.868233 | | 3 1 | 2 4 | 17 | | 0.370473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.082527 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.075991 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096312 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.086372 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.078222 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.098343 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.106627 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190670 Printed all double excitations greater than 0.060375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2141 % Double Excitation Contribution : 8.7859 % ||T1||/||T2|| : 3.2221 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 | | 0.278166 | | 1 3 | 2 1 | 24 | | 0.842264 | | 1 3 | 3 1 | 25 | | 0.306243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.083032 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.075772 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.068368 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.087758 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.084685 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.077264 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.106723 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059282 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= 0.281491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202560 5.511930 2 0.281528 7.660775 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.879330486790678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0666 % Double Excitation Contribution : 9.9334 % ||T1||/||T2|| : 3.0111 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 | | 0.874959 | | 1 3 | 2 1 | 24 | | -0.315844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.101432 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.092880 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.090145 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116687 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065227 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.100962 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.087113 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.082650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.189807 Printed all double excitations greater than 0.063035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9305 % Double Excitation Contribution : 9.0695 % ||T1||/||T2|| : 3.1664 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 | | 0.868467 | | 3 1 | 2 4 | 17 | | 0.370506 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.082128 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.075684 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096079 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.086011 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.077929 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.098115 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.106360 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.190715 Printed all double excitations greater than 0.060231 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202947 5.522473 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202946 5.522438 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.957912930386641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4409 % Double Excitation Contribution : 9.5591 % ||T1||/||T2|| : 3.0759 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 | | 0.876624 | | 1 3 | 2 1 | 24 | | -0.317040 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.099373 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.090127 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.088001 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.114895 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065436 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.098482 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.083715 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.080024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190201 Printed all double excitations greater than 0.061836 ******************************************************************************* -------------------------- 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= 0.286714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2012146771 5.4753298860 2 0.2798719552 7.6157033036 3 0.2879525006 7.8355861279 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.959644131209316 @@ 3 2 -106.880986853023032 @@ 3 3 -106.872906307669624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3519 % Double Excitation Contribution (+/-): 1.0840 % / 2.5641 % ||T1||/||T2|| : 5.1392 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 | | 0.895306 | | 1 3 | 2 1 | 24 | | -0.345839 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052002 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.046385 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.044989 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058971 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.051380 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.044757 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042480 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.045413 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.042054 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039316 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.046601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7165 % Double Excitation Contribution (+/-): 0.9991 % / 2.2844 % ||T1||/||T2|| : 5.4273 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 | | 0.884327 | | 3 1 | 2 4 | 17 | | 0.393712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.041821 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.038542 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048959 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.039973 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.037698 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041045 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048946 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.053781 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.036600 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.044045 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.039775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196689 Printed all double excitations greater than 0.036241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8618 % Double Excitation Contribution (+/-): 0.9218 % / 2.2164 % ||T1||/||T2|| : 5.5556 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 | | 0.306666 | | 1 3 | 2 1 | 24 | | 0.845508 | | 1 3 | 3 1 | 25 | | 0.324983 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.041953 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.038120 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.044291 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.039548 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.037925 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.050257 | | 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.036989 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035430 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= 0.287953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201226 5.475646 2 0.279883 7.615999 3 0.287963 7.835878 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.872895586771165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3519 % Double Excitation Contribution (+/-): 1.0840 % / 2.5641 % ||T1||/||T2|| : 5.1392 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 | | 0.895304 | | 1 3 | 2 1 | 24 | | -0.345844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052002 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.046384 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.044989 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058971 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.051380 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.044757 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042480 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.045413 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.042053 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039316 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.046601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7165 % Double Excitation Contribution (+/-): 0.9991 % / 2.2844 % ||T1||/||T2|| : 5.4273 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 | | 0.884327 | | 3 1 | 2 4 | 17 | | 0.393712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.041821 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.038542 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048959 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.039973 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.037698 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041045 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048946 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.053781 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.036600 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.044045 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.039775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196689 Printed all double excitations greater than 0.036241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8618 % Double Excitation Contribution (+/-): 0.9218 % / 2.2164 % ||T1||/||T2|| : 5.5556 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 | | 0.306673 | | 1 3 | 2 1 | 24 | | 0.845504 | | 1 3 | 3 1 | 25 | | 0.324984 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.041952 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.038119 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.044291 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.039548 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.037925 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.050257 | | 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.036989 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035430 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= 0.279883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201245 5.476153 2 0.279905 7.616603 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.880953772597522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3673 % Double Excitation Contribution (+/-): 1.0785 % / 2.5542 % ||T1||/||T2|| : 5.1505 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 | | 0.895375 | | 1 3 | 2 1 | 24 | | -0.345877 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051903 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.046241 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.044874 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058882 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.051257 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.044593 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042353 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.045286 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.041873 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039177 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.046498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196334 Printed all double excitations greater than 0.038119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7283 % Double Excitation Contribution (+/-): 0.9951 % / 2.2766 % ||T1||/||T2|| : 5.4374 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 | | 0.884409 | | 3 1 | 2 4 | 17 | | 0.393685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.041690 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.038448 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048881 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.039846 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.037609 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040963 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048871 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.053670 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.036499 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043967 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.039645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196701 Printed all double excitations greater than 0.036176 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201577 5.485183 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201580 5.485262 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.959279130768621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5308 % Double Excitation Contribution (+/-): 1.0203 % / 2.4490 % ||T1||/||T2|| : 5.2749 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 | | 0.895843 | | 1 3 | 2 1 | 24 | | -0.346882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.050817 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.044703 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.043650 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.057899 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.049912 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.042859 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.041007 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.043952 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.039918 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.037659 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.045335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196500 Printed all double excitations greater than 0.037252 ******************************************************************************* -------------------------- 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= 0.367447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2651345598 7.2146783746 2 0.2666866128 7.2569118848 3 0.3659414916 9.9577745263 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.895724248444822 @@ 4 2 -106.894172195452782 @@ 4 3 -106.794917316663899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5158 % Double Excitation Contribution : 9.4842 % ||T1||/||T2|| : 3.0893 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 | | 0.616429 | | 2 3 | 2 1 | 15 | | 0.251846 | | 3 2 | 1 1 | 9 | | 0.616429 | | 3 2 | 2 1 | 10 | | 0.251846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.067122 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.064014 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079585 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.062041 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069998 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.067122 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.062041 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.069998 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.064014 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.190280 Printed all double excitations greater than 0.061593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7278 % Double Excitation Contribution : 9.2722 % ||T1||/||T2|| : 3.1281 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 | | 0.617934 | | 2 3 | 2 1 | 15 | | 0.250627 | | 3 2 | 1 1 | 9 | | -0.617936 | | 3 2 | 2 1 | 10 | | -0.250628 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.067154 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | 0.062133 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.079086 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.062133 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.070140 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.067154 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | 0.062133 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.070140 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.062133 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190502 Printed all double excitations greater than 0.060901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5955 % Double Excitation Contribution : 9.4045 % ||T1||/||T2|| : 3.1037 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 | | -0.260732 | | 2 3 | 2 1 | 15 | | 0.614089 | | 3 2 | 1 1 | 9 | | -0.260743 | | 3 2 | 2 1 | 10 | | 0.614117 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.067318 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.069490 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.067315 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.061436 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078749 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.069486 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.061433 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.190363 Printed all double excitations greater than 0.061333 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= 0.365941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265141 7.214856 2 0.266694 7.257123 3 0.365951 9.958025 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.794908099020873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5221 % Double Excitation Contribution : 9.4779 % ||T1||/||T2|| : 3.0904 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 | | 0.616454 | | 2 3 | 2 1 | 15 | | 0.251851 | | 3 2 | 1 1 | 9 | | 0.616454 | | 3 2 | 2 1 | 10 | | 0.251851 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.067093 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.063980 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079562 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.062004 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069976 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.067093 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.062004 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.069976 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.063979 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.190286 Printed all double excitations greater than 0.061572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7345 % Double Excitation Contribution : 9.2655 % ||T1||/||T2|| : 3.1293 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 | | 0.617971 | | 2 3 | 2 1 | 15 | | 0.250605 | | 3 2 | 1 1 | 9 | | -0.617971 | | 3 2 | 2 1 | 10 | | -0.250605 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.067125 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | 0.062095 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.079066 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.062095 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.070117 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.067125 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | 0.062095 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.070117 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.062095 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190509 Printed all double excitations greater than 0.060879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6020 % Double Excitation Contribution : 9.3980 % ||T1||/||T2|| : 3.1049 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 | | -0.260748 | | 2 3 | 2 1 | 15 | | 0.614109 | | 3 2 | 1 1 | 9 | | -0.260760 | | 3 2 | 2 1 | 10 | | 0.614137 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.067290 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.069469 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.067287 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.061411 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078731 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.069466 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.061409 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.190370 Printed all double excitations greater than 0.061312 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= 0.266694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265433 7.222804 2 0.266962 7.264392 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= 0.266962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265432 7.222785 2 0.266961 7.264374 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.893897961079389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9112 % Double Excitation Contribution : 9.0888 % ||T1||/||T2|| : 3.1627 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 | | 0.617880 | | 2 3 | 2 1 | 15 | | 0.252127 | | 3 2 | 1 1 | 9 | | 0.617880 | | 3 2 | 2 1 | 10 | | 0.252127 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.065104 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.061935 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078180 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068445 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.065104 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068445 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.061935 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.190695 Printed all double excitations greater than 0.060295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1367 % Double Excitation Contribution : 8.8633 % ||T1||/||T2|| : 3.2066 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 | | 0.619408 | | 2 3 | 2 1 | 15 | | 0.250935 | | 3 2 | 1 1 | 9 | | -0.619408 | | 3 2 | 2 1 | 10 | | -0.250935 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.065150 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | 0.059692 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077664 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.059692 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068564 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.065150 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | 0.059692 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068564 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.059692 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.190931 Printed all double excitations greater than 0.059543 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265434 7.222838 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.895424396143056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9155 % Double Excitation Contribution : 9.0845 % ||T1||/||T2|| : 3.1635 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 | | 0.617886 | | 2 3 | 2 1 | 15 | | 0.252149 | | 3 2 | 1 1 | 9 | | 0.617886 | | 3 2 | 2 1 | 10 | | 0.252149 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.065079 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.061892 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078164 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068429 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.065079 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068429 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.061892 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.190699 Printed all double excitations greater than 0.060281 ******************************************************************************* -------------------------- 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= 0.366207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2632400743 7.1631268012 2 0.2663922472 7.2489017878 3 0.3651388980 9.9359348431 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.897618733962915 @@ 4 2 -106.894466561111486 @@ 4 3 -106.795719910278919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9083 % Double Excitation Contribution (+/-): 0.7321 % / 2.3596 % ||T1||/||T2|| : 5.5986 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 | | 0.632644 | | 2 3 | 2 1 | 15 | | 0.267459 | | 3 2 | 1 1 | 9 | | 0.632643 | | 3 2 | 2 1 | 10 | | 0.267459 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040363 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7914 % Double Excitation Contribution (+/-): 0.7639 % / 2.4447 % ||T1||/||T2|| : 5.4924 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 | | -0.637886 | | 2 3 | 2 1 | 15 | | -0.259223 | | 3 2 | 1 1 | 9 | | 0.637886 | | 3 2 | 2 1 | 10 | | 0.259223 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.041185 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.041185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196765 Printed all double excitations greater than 0.035825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5311 % Double Excitation Contribution (+/-): 1.0231 % / 2.4458 % ||T1||/||T2|| : 5.2752 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 | | -0.277589 | | 2 3 | 2 1 | 15 | | 0.628661 | | 3 2 | 1 1 | 9 | | -0.277587 | | 3 2 | 2 1 | 10 | | 0.628656 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.039554 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039694 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.039555 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196501 Printed all double excitations greater than 0.037250 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= 0.365139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263231 7.162879 2 0.266389 7.248823 3 0.365130 9.935679 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.795729303491626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9083 % Double Excitation Contribution (+/-): 0.7321 % / 2.3596 % ||T1||/||T2|| : 5.5986 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 | | 0.632646 | | 2 3 | 2 1 | 15 | | 0.267452 | | 3 2 | 1 1 | 9 | | 0.632646 | | 3 2 | 2 1 | 10 | | 0.267452 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040363 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7929 % Double Excitation Contribution (+/-): 0.7635 % / 2.4436 % ||T1||/||T2|| : 5.4937 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 | | -0.637899 | | 2 3 | 2 1 | 15 | | -0.259213 | | 3 2 | 1 1 | 9 | | 0.637899 | | 3 2 | 2 1 | 10 | | 0.259213 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.041176 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.041176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196767 Printed all double excitations greater than 0.035817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5311 % Double Excitation Contribution (+/-): 1.0231 % / 2.4458 % ||T1||/||T2|| : 5.2752 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 | | -0.277580 | | 2 3 | 2 1 | 15 | | 0.628665 | | 3 2 | 1 1 | 9 | | -0.277578 | | 3 2 | 2 1 | 10 | | 0.628660 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.039554 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039694 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.039554 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196501 Printed all double excitations greater than 0.037250 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= 0.266389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263453 7.168926 2 0.266652 7.255979 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= 0.266652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263455 7.168983 2 0.266654 7.256035 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.894204411809270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0619 % Double Excitation Contribution (+/-): 0.6930 % / 2.2451 % ||T1||/||T2|| : 5.7476 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 | | 0.633149 | | 2 3 | 2 1 | 15 | | 0.267584 | | 3 2 | 1 1 | 9 | | 0.633149 | | 3 2 | 2 1 | 10 | | 0.267584 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039581 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9463 % Double Excitation Contribution (+/-): 0.7226 % / 2.3310 % ||T1||/||T2|| : 5.6345 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 | | -0.638461 | | 2 3 | 2 1 | 15 | | -0.259241 | | 3 2 | 1 1 | 9 | | 0.638461 | | 3 2 | 2 1 | 10 | | 0.259241 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040396 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034949 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263456 7.169002 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.897402819811361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0656 % Double Excitation Contribution (+/-): 0.6920 % / 2.2424 % ||T1||/||T2|| : 5.7514 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 | | 0.633163 | | 2 3 | 2 1 | 15 | | 0.267590 | | 3 2 | 1 1 | 9 | | 0.633163 | | 3 2 | 2 1 | 10 | | 0.267590 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039555 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.034260 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9417246535 Total MP2 energy: -107.1573590248 Total CC2 energy: -107.1623150818 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1814222 | 4.93675 | 39817.576 | 91.48 | | ^1A1 | 2 | 0.2348896 | 6.39167 | 51552.300 | 92.41 | | ^1A1 | 3 | 0.2404066 | 6.54180 | 52763.160 | 90.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1801415 | 4.90190 | 39536.481 | 96.65 | | ^3A1 | 2 | 0.2302967 | 6.26669 | 50544.286 | 97.36 | | ^3A1 | 3 | 0.2339658 | 6.36653 | 51349.547 | 97.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1687059 | 4.59072 | 37026.656 | 91.21 | | ^1B1 | 2 | 0.2485551 | 6.76353 | 54551.528 | 91.80 | | ^1B1 | 3 | 0.2602159 | 7.08083 | 57110.786 | 92.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1684226 | 4.58301 | 36964.483 | 96.81 | | ^3B1 | 2 | 0.2475724 | 6.73679 | 54335.856 | 96.97 | | ^3B1 | 3 | 0.2564642 | 6.97875 | 56287.383 | 97.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1687059 | 4.59072 | 37026.656 | 91.21 | | ^1B2 | 2 | 0.2485551 | 6.76353 | 54551.528 | 91.80 | | ^1B2 | 3 | 0.2602159 | 7.08083 | 57110.786 | 92.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1684226 | 4.58301 | 36964.483 | 96.81 | | ^3B2 | 2 | 0.2475724 | 6.73679 | 54335.856 | 96.97 | | ^3B2 | 3 | 0.2564642 | 6.97875 | 56287.383 | 97.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2348904 | 6.39169 | 51552.478 | 91.49 | | ^1A2 | 2 | 0.2365337 | 6.43641 | 51913.143 | 91.91 | | ^1A2 | 3 | 0.3328527 | 9.05738 | 73052.722 | 91.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2339660 | 6.36654 | 51349.592 | 97.20 | | ^3A2 | 2 | 0.2359981 | 6.42184 | 51795.604 | 97.03 | | ^3A2 | 3 | 0.3323539 | 9.04381 | 72943.245 | 96.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9808928544 2 ^1A1 -106.9274255173 3 ^1A1 -106.9219084347 1 ^3A1 -106.9821736186 2 ^3A1 -106.9320183659 3 ^3A1 -106.9283493284 1 ^1B1 -106.9936092234 2 ^1B1 -106.9137600312 3 ^1B1 -106.9020991920 1 ^3B1 -106.9938925010 2 ^3B1 -106.9147427017 3 ^3B1 -106.9058508901 1 ^1B2 -106.9936092234 2 ^1B2 -106.9137600312 3 ^1B2 -106.9020991920 1 ^3B2 -106.9938925010 2 ^3B2 -106.9147427017 3 ^3B2 -106.9058508901 1 ^1A2 -106.9274247067 2 ^1A2 -106.9257813946 3 ^1A2 -106.8294623869 1 ^3A2 -106.9283491240 2 ^3A2 -106.9263169426 3 ^3A2 -106.8299612000 Total SCF energy: -106.9417246535 Total RSTAR energy: -107.1623150818 Total CCSD energy: -107.1568189549 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2224637 | 6.05354 | 48825.132 | 95.35 | | ^1A1 | 2 | 0.2657477 | 7.23136 | 58324.881 | 95.32 | | ^1A1 | 3 | 0.2850058 | 7.75540 | 62551.546 | 95.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2186362 | 5.94939 | 47985.105 | 98.39 | | ^3A1 | 2 | 0.2572007 | 6.99879 | 56449.019 | 98.60 | | ^3A1 | 3 | 0.2626576 | 7.14728 | 57646.674 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2054757 | 5.59128 | 45096.706 | 95.07 | | ^1B1 | 2 | 0.2830757 | 7.70288 | 62127.926 | 95.32 | | ^1B1 | 3 | 0.2917193 | 7.93809 | 64024.990 | 95.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2031557 | 5.52815 | 44587.519 | 98.38 | | ^3B1 | 2 | 0.2805154 | 7.63321 | 61566.008 | 98.47 | | ^3B1 | 3 | 0.2867141 | 7.80189 | 62926.480 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2054757 | 5.59128 | 45096.706 | 95.07 | | ^1B2 | 2 | 0.2830757 | 7.70288 | 62127.926 | 95.32 | | ^1B2 | 3 | 0.2917193 | 7.93809 | 64024.990 | 95.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2031557 | 5.52815 | 44587.519 | 98.38 | | ^3B2 | 2 | 0.2805154 | 7.63321 | 61566.008 | 98.47 | | ^3B2 | 3 | 0.2867141 | 7.80189 | 62926.480 | 98.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2657475 | 7.23136 | 58324.834 | 94.98 | | ^1A2 | 2 | 0.2670365 | 7.26643 | 58607.727 | 95.26 | | ^1A2 | 3 | 0.3674471 | 9.99874 | 80645.310 | 95.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2626527 | 7.14714 | 57645.598 | 98.51 | | ^3A2 | 2 | 0.2665027 | 7.25191 | 58490.581 | 98.43 | | ^3A2 | 3 | 0.3662073 | 9.96501 | 80373.213 | 98.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9343552815 2 ^1A1 -106.8910712389 3 ^1A1 -106.8718131373 1 ^3A1 -106.9381827291 2 ^3A1 -106.8996182987 3 ^3A1 -106.8941613776 1 ^1B1 -106.9513432404 2 ^1B1 -106.8737432912 3 ^1B1 -106.8650996320 1 ^3B1 -106.9536632704 2 ^3B1 -106.8763035794 3 ^3B1 -106.8701048123 1 ^1B2 -106.9513432404 2 ^1B2 -106.8737432912 3 ^1B2 -106.8650996320 1 ^3B2 -106.9536632704 2 ^3B2 -106.8763035794 3 ^3B2 -106.8701048123 1 ^1A2 -106.8910714562 2 ^1A2 -106.8897825009 3 ^1A2 -106.7893718834 1 ^3A2 -106.8941662818 2 ^3A2 -106.8903162573 3 ^3A2 -106.7906116492 Total SCF energy: -106.9417246535 Total RSTAR energy: -107.1568189549 Total CC3 energy: -107.1608588083 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2181818 | 5.93703 | 47885.380 | 90.36 | | ^1A1 | 2 | 0.2654325 | 7.22279 | 58255.695 | 91.73 | | ^1A1 | 3 | 0.2791278 | 7.59545 | 61261.473 | 89.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2157280 | 5.87026 | 47346.826 | 96.21 | | ^3A1 | 2 | 0.2588690 | 7.04418 | 56815.180 | 97.23 | | ^3A1 | 3 | 0.2634543 | 7.16896 | 57821.529 | 97.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2029459 | 5.52244 | 44541.471 | 90.44 | | ^1B1 | 2 | 0.2815283 | 7.66078 | 61788.324 | 90.93 | | ^1B1 | 3 | 0.2923818 | 7.95611 | 64170.386 | 91.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2015797 | 5.48526 | 44241.625 | 96.53 | | ^3B1 | 2 | 0.2799050 | 7.61660 | 61432.054 | 96.73 | | ^3B1 | 3 | 0.2879632 | 7.83588 | 63200.621 | 96.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2029459 | 5.52244 | 44541.471 | 90.44 | | ^1B2 | 2 | 0.2815283 | 7.66078 | 61788.324 | 90.93 | | ^1B2 | 3 | 0.2923818 | 7.95611 | 64170.386 | 91.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2015797 | 5.48526 | 44241.625 | 96.53 | | ^3B2 | 2 | 0.2799050 | 7.61660 | 61432.054 | 96.73 | | ^3B2 | 3 | 0.2879632 | 7.83588 | 63200.621 | 96.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2654344 | 7.22284 | 58256.119 | 90.92 | | ^1A2 | 2 | 0.2669608 | 7.26437 | 58591.133 | 91.14 | | ^1A2 | 3 | 0.3659507 | 9.95803 | 80316.896 | 90.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2634560 | 7.16900 | 57821.905 | 97.07 | | ^3A2 | 2 | 0.2666544 | 7.25604 | 58523.875 | 96.95 | | ^3A2 | 3 | 0.3651295 | 9.93568 | 80136.663 | 96.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9426769618 2 ^1A1 -106.8954263285 3 ^1A1 -106.8817309968 1 ^3A1 -106.9451307953 2 ^3A1 -106.9019897998 3 ^3A1 -106.8974045360 1 ^1B1 -106.9579129304 2 ^1B1 -106.8793304868 3 ^1B1 -106.8684770137 1 ^3B1 -106.9592791308 2 ^3B1 -106.8809537726 3 ^3B1 -106.8728955868 1 ^1B2 -106.9579129304 2 ^1B2 -106.8793304868 3 ^1B2 -106.8684770137 1 ^3B2 -106.9592791308 2 ^3B2 -106.8809537726 3 ^3B2 -106.8728955868 1 ^1A2 -106.8954243961 2 ^1A2 -106.8938979611 3 ^1A2 -106.7949080990 1 ^3A2 -106.8974028198 2 ^3A2 -106.8942044118 3 ^3A2 -106.7957293035 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 989.729 136.530 Date and time (Linux) : Wed Oct 9 16:44:55 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 30 seconds Total wall time used in DALTON: 2 minutes 17 seconds Date and time (Linux) : Wed Oct 9 16:44:55 2019 Host name : nazare066.cluster