************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:46:25 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.200 ******************************************************************* *********** 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: 0.08 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383055 -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 16:46:25 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -106.851722794 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 : 0.029 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.941724653528 @ Nuclear repulsion: 8.437500000000 @ Electronic energy: -115.379224653528 @ Final gradient norm: 0.000000379542 Date and time (Linux) : Wed Oct 9 16:46:25 2019 Host name : nazare076.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 16:46:25 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1019 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4598 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster MP2 energy : -107.1524550008905265 Iter. 1: Coupled cluster CC2 energy : -107.1521739268497413 Iter. 2: Coupled cluster CC2 energy : -107.1556184948746449 Iter. 3: Coupled cluster CC2 energy : -107.1571996595235561 Iter. 4: Coupled cluster CC2 energy : -107.1573680587837600 Iter. 5: Coupled cluster CC2 energy : -107.1573678839074120 Iter. 6: Coupled cluster CC2 energy : -107.1573852508778515 Iter. 7: Coupled cluster CC2 energy : -107.1573939988641939 Iter. 8: Coupled cluster CC2 energy : -107.1573934132022288 Iter. 9: Coupled cluster CC2 energy : -107.1573929056368115 Iter. 10: Coupled cluster CC2 energy : -107.1573926511293706 Iter. 11: Coupled cluster CC2 energy : -107.1573921847344053 Iter. 12: Coupled cluster CC2 energy : -107.1573920328952596 Iter. 13: Coupled cluster CC2 energy : -107.1573920655948484 Iter. 14: Coupled cluster CC2 energy : -107.1573920846187065 Iter. 15: Coupled cluster CC2 energy : -107.1573921092371791 Iter. 16: Coupled cluster CC2 energy : -107.1573921245400669 Iter. 17: Coupled cluster CC2 energy : -107.1573921259800528 CC2 energy converged to within 0.10D-07 is -107.157392125980 Final 2-norm of the CC vector function: 4.96743892D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9417246535 Total MP2 energy: -107.1524550009 Total CC2 energy: -107.1573921260 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1334 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1817259516 4.9450146909 2 0.2350382177 6.3957152450 3 0.2405550552 6.5458360299 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.975666174343857 @@ 1 2 -106.922353908312800 @@ 1 3 -106.916837070808086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4919 % Double Excitation Contribution : 8.5081 % ||T1||/||T2|| : 3.2793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.899114 | | 1 1 | 2 2 | 14 | | -0.280457 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.112018 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.074723 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.082591 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.072861 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.091576 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.061080 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.082591 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.072861 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.091576 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.061080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191303 Printed all double excitations greater than 0.058337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4172 % Double Excitation Contribution : 7.5828 % ||T1||/||T2|| : 3.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.641765 | | 2 2 | 2 1 | 26 | | 0.212834 | | 3 3 | 1 1 | 30 | | -0.641765 | | 3 3 | 2 1 | 31 | | -0.212834 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.064196 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.064196 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.066780 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.073773 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.074199 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062297 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062297 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.066780 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.073773 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.074199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.192268 Printed all double excitations greater than 0.055074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6243 % Double Excitation Contribution : 9.3757 % ||T1||/||T2|| : 3.1090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.650395 | | 3 3 | 1 1 | 30 | | 0.650395 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.063436 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.063436 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.068686 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.071589 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.073527 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.117691 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062738 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062738 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.068686 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.071589 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.073527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.190394 Printed all double excitations greater than 0.061240 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1804204409 4.9094899360 2 0.2304562288 6.2710329852 3 0.2341153607 6.3706030305 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.976971685102740 @@ 1 2 -106.926935897188628 @@ 1 3 -106.923276765240956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6565 % Double Excitation Contribution (+/-): 1.2434 % / 2.1001 % ||T1||/||T2|| : 5.3767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.916639 | | 1 1 | 2 2 | 14 | | -0.298730 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.053590 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.038446 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.037465 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.041560 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.036704 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.043369 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.046586 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.037465 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.041560 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.036704 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.043369 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.046586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196628 Printed all double excitations greater than 0.036570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3651 % Double Excitation Contribution (+/-): 1.1951 % / 1.4398 % ||T1||/||T2|| : 6.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.646846 | | 2 2 | 2 1 | 26 | | 0.237069 | | 3 3 | 1 1 | 30 | | 0.646846 | | 3 3 | 2 1 | 31 | | 0.237069 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035280 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.052165 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.035280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.032465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2002 % Double Excitation Contribution (+/-): 0.7927 % / 2.0070 % ||T1||/||T2|| : 5.8921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | -0.654461 | | 2 2 | 2 1 | 26 | | -0.224703 | | 3 3 | 1 1 | 30 | | 0.654461 | | 3 3 | 2 1 | 31 | | 0.224703 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036343 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.058097 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.033465 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1688297512 4.5940912258 2 0.2488633807 6.7719170677 3 0.2602974781 7.0830546851 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.988562374788188 @@ 2 2 -106.908528745290752 @@ 2 3 -106.897094647892018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2182 % Double Excitation Contribution : 8.7818 % ||T1||/||T2|| : 3.2229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.896248 | | 1 2 | 2 1 | 12 | | -0.284281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.097504 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.087427 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.103510 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.066708 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.082124 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.094136 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.073433 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.090409 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.060060 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.065814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191016 Printed all double excitations greater than 0.059268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8068 % Double Excitation Contribution : 8.1932 % ||T1||/||T2|| : 3.3474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.901720 | | 2 1 | 2 2 | 7 | | 0.309129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.088667 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.069808 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.091158 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060673 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.080766 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.066743 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.089365 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.106197 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.074199 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.191632 Printed all double excitations greater than 0.057247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1845 % Double Excitation Contribution : 7.8155 % ||T1||/||T2|| : 3.4344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.248796 | | 1 2 | 2 1 | 12 | | 0.875046 | | 1 2 | 3 1 | 13 | | 0.264557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.081660 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.064531 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.087646 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.069365 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.098644 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.066038 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.073564 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.059219 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.082544 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.059510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.192025 Printed all double excitations greater than 0.055913 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1685366741 4.5861161920 2 0.2478696519 6.7448763326 3 0.2565396794 6.9807997804 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.988855451893869 @@ 2 2 -106.909522474051442 @@ 2 3 -106.900852446613030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8095 % Double Excitation Contribution (+/-): 1.0120 % / 2.1785 % ||T1||/||T2|| : 5.5085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.917595 | | 1 2 | 2 1 | 12 | | -0.306779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.045564 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.040583 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.052782 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.036979 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.041961 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.047892 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.037534 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.042831 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.046249 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.043778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196784 Printed all double excitations greater than 0.035724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9745 % Double Excitation Contribution (+/-): 0.9972 % / 2.0283 % ||T1||/||T2|| : 5.6615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.919374 | | 2 1 | 2 2 | 7 | | 0.328142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.039093 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.042507 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.045904 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.037542 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.041050 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.042123 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.045458 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.053091 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.038003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1463 % Double Excitation Contribution (+/-): 0.9112 % / 1.9425 % ||T1||/||T2|| : 5.8345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.268817 | | 1 2 | 2 1 | 12 | | 0.882232 | | 1 2 | 3 1 | 13 | | 0.282724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.041078 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.040606 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.034256 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.045874 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.036754 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036384 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.041356 | | 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.037439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197126 Printed all double excitations greater than 0.033786 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1688297512 4.5940912258 2 0.2488633807 6.7719170677 3 0.2602974781 7.0830546851 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.988562374788188 @@ 3 2 -106.908528745290752 @@ 3 3 -106.897094647892018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2182 % Double Excitation Contribution : 8.7818 % ||T1||/||T2|| : 3.2229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.896248 | | 1 3 | 2 1 | 14 | | -0.284281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.082124 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.073433 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.090409 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.060060 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.097504 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.087427 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.103510 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.066708 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.094136 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.065814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191016 Printed all double excitations greater than 0.059268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8068 % Double Excitation Contribution : 8.1932 % ||T1||/||T2|| : 3.3474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.901720 | | 3 1 | 2 2 | 7 | | 0.309129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.080766 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.066743 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.089365 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060665 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.088667 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.069808 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.091158 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060673 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.106197 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.074199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.191632 Printed all double excitations greater than 0.057247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1845 % Double Excitation Contribution : 7.8155 % ||T1||/||T2|| : 3.4344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.248796 | | 1 3 | 2 1 | 14 | | 0.875046 | | 1 3 | 3 1 | 15 | | 0.264557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.081660 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.064531 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.073564 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.059219 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.082544 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.059510 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.087646 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.069365 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.098644 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.066038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.192025 Printed all double excitations greater than 0.055913 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1685366741 4.5861161920 2 0.2478696519 6.7448763326 3 0.2565396794 6.9807997804 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.988855451893869 @@ 3 2 -106.909522474051442 @@ 3 3 -106.900852446613030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8095 % Double Excitation Contribution (+/-): 1.0120 % / 2.1785 % ||T1||/||T2|| : 5.5085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.917595 | | 1 3 | 2 1 | 14 | | -0.306779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.041961 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.037534 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.046249 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.045564 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.040583 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.052782 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.047892 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.043778 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.036979 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.042831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196784 Printed all double excitations greater than 0.035724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9745 % Double Excitation Contribution (+/-): 0.9972 % / 2.0283 % ||T1||/||T2|| : 5.6615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.919374 | | 3 1 | 2 2 | 7 | | 0.328142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.041050 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.045458 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.039093 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.042507 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.045904 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.053091 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.038003 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.037542 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.042123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1463 % Double Excitation Contribution (+/-): 0.9112 % / 1.9425 % ||T1||/||T2|| : 5.8345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.268817 | | 1 3 | 2 1 | 14 | | 0.882232 | | 1 3 | 3 1 | 15 | | 0.282724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.041078 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.036754 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.041356 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.040606 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.034256 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.045874 | | 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.037439 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197126 Printed all double excitations greater than 0.033786 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2350390354 6.3957374966 2 0.2366800448 6.4403916345 3 0.3330458640 9.0626389656 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.922353090579023 @@ 4 2 -106.920712081157603 @@ 4 3 -106.824346261951064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4978 % Double Excitation Contribution : 8.5022 % ||T1||/||T2|| : 3.2805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.638554 | | 2 3 | 2 1 | 11 | | 0.211770 | | 3 2 | 1 1 | 5 | | 0.638575 | | 3 2 | 2 1 | 6 | | 0.211777 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.069774 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.072089 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.063099 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.063882 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.063101 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063740 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.063880 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063738 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.069772 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.072087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191309 Printed all double excitations greater than 0.058317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9128 % Double Excitation Contribution : 8.0872 % ||T1||/||T2|| : 3.3712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.640777 | | 2 3 | 2 1 | 11 | | 0.210171 | | 3 2 | 1 1 | 5 | | -0.640728 | | 3 2 | 2 1 | 6 | | -0.210155 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | 0.061980 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071831 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.061985 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.064171 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | 0.061980 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063974 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.064175 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063978 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.061985 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191742 Printed all double excitations greater than 0.056876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5363 % Double Excitation Contribution : 8.4637 % ||T1||/||T2|| : 3.2886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.210551 | | 2 3 | 2 1 | 11 | | 0.638565 | | 3 2 | 1 1 | 5 | | -0.210575 | | 3 2 | 2 1 | 6 | | 0.638638 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.064352 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.071428 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.063840 | | 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.059978 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.061027 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.063833 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.064345 | | 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.059971 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.061022 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.071421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.191349 Printed all double excitations greater than 0.058185 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2341155714 6.3706087633 2 0.2361512227 6.4260016523 3 0.3325471542 9.0490683796 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.923276554566598 @@ 4 2 -106.921240903289160 @@ 4 3 -106.824844971825300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2003 % Double Excitation Contribution (+/-): 0.7927 % / 2.0070 % ||T1||/||T2|| : 5.8922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.654469 | | 2 3 | 2 1 | 11 | | 0.224702 | | 3 2 | 1 1 | 5 | | 0.654456 | | 3 2 | 2 1 | 6 | | 0.224697 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036507 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.033465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0345 % Double Excitation Contribution (+/-): 0.8181 % / 2.1474 % ||T1||/||T2|| : 5.7202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.657890 | | 2 3 | 2 1 | 11 | | -0.216929 | | 3 2 | 1 1 | 5 | | 0.657934 | | 3 2 | 2 1 | 6 | | 0.216943 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | 0.035240 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.037137 | | 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | -0.035237 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197012 Printed all double excitations greater than 0.034441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8956 % Double Excitation Contribution (+/-): 0.9672 % / 2.1372 % ||T1||/||T2|| : 5.5868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.223713 | | 2 3 | 2 1 | 11 | | 0.653259 | | 3 2 | 1 1 | 5 | | -0.223670 | | 3 2 | 2 1 | 6 | | 0.653123 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.035905 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.035913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.035239 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.1573921259800528 Iter. 1: Coupled cluster CCSD energy : -107.1485132942084562 Iter. 2: Coupled cluster CCSD energy : -107.1508781468961473 Iter. 3: Coupled cluster CCSD energy : -107.1524432669551885 Iter. 4: Coupled cluster CCSD energy : -107.1522803557665640 Iter. 5: Coupled cluster CCSD energy : -107.1521898735197738 Iter. 6: Coupled cluster CCSD energy : -107.1521479742173426 Iter. 7: Coupled cluster CCSD energy : -107.1521300439756317 Iter. 8: Coupled cluster CCSD energy : -107.1521259905006076 Iter. 9: Coupled cluster CCSD energy : -107.1521272312072739 Iter. 10: Coupled cluster CCSD energy : -107.1521275762391099 Iter. 11: Coupled cluster CCSD energy : -107.1521279072787109 Iter. 12: Coupled cluster CCSD energy : -107.1521279064373857 CCSD energy converged to within 0.10D-07 is -107.152127906437 Final 2-norm of the CC vector function: 3.37509533D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9417246535 Total RSTAR energy: -107.1573921260 Total CCSD energy: -107.1521279064 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1334 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2227474204 6.0612656369 2 0.2658999933 7.2355068797 3 0.2851254974 7.7586594585 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.929380486086927 @@ 1 2 -106.886227913116500 @@ 1 3 -106.867002409010539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3609 % Double Excitation Contribution : 4.6391 % ||T1||/||T2|| : 4.5338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.897573 | | 1 1 | 2 2 | 14 | | -0.334686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.076147 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070335 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.064439 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.051192 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.064439 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.051192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195306 Printed all double excitations greater than 0.043077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3217 % Double Excitation Contribution : 4.6783 % ||T1||/||T2|| : 4.5139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.634769 | | 2 2 | 2 1 | 26 | | 0.252956 | | 3 3 | 1 1 | 30 | | -0.634769 | | 3 3 | 2 1 | 31 | | -0.252956 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.051957 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.063592 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.046830 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.051957 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.063592 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.046830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0799 % Double Excitation Contribution : 4.9201 % ||T1||/||T2|| : 4.3960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.663030 | | 3 3 | 1 1 | 30 | | 0.663030 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.047346 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.060571 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.048224 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.061507 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.046239 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.046239 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.047346 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.060571 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.048224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.195018 Printed all double excitations greater than 0.044363 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2188855501 5.9561788008 2 0.2573827650 7.0037413076 3 0.2628200897 7.1516984394 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.933242356371622 @@ 1 2 -106.894745141433063 @@ 1 3 -106.889307816718286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3940 % Double Excitation Contribution (+/-): 0.4924 % / 1.1136 % ||T1||/||T2|| : 7.8272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.895618 | | 1 1 | 2 2 | 14 | | -0.351248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.034232 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.035032 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.027288 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.032311 | | 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025628 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.027288 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.032311 | | 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6009 % Double Excitation Contribution (+/-): 0.5395 % / 0.8596 % ||T1||/||T2|| : 8.3950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.624925 | | 2 2 | 2 1 | 26 | | 0.277906 | | 3 3 | 1 1 | 30 | | 0.624925 | | 3 3 | 2 1 | 31 | | 0.277906 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.024914 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.025898 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.024914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5113 % Double Excitation Contribution (+/-): 0.3344 % / 1.1543 % ||T1||/||T2|| : 8.1346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | -0.638542 | | 2 2 | 2 1 | 26 | | -0.267143 | | 3 3 | 1 1 | 30 | | 0.638542 | | 3 3 | 2 1 | 31 | | 0.267143 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.026053 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.030451 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.025297 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.025297 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.026053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024403 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2055861700 5.5942842607 2 0.2833764019 7.7110641492 3 0.2917795702 7.9397259892 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.946541736417075 @@ 2 2 -106.868751504499372 @@ 2 3 -106.860348336243348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0760 % Double Excitation Contribution : 4.9240 % ||T1||/||T2|| : 4.3941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.897601 | | 1 2 | 2 1 | 12 | | -0.331589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.053060 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.055099 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.082507 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.066320 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.060375 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.064919 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.050881 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.053910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3223 % Double Excitation Contribution : 4.6777 % ||T1||/||T2|| : 4.5142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.892142 | | 2 1 | 2 2 | 7 | | 0.371772 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.047720 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.044069 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.065742 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051076 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.063205 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.071505 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068882 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3569 % Double Excitation Contribution : 4.6431 % ||T1||/||T2|| : 4.5318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.296023 | | 1 2 | 2 1 | 12 | | 0.857738 | | 1 2 | 3 1 | 13 | | 0.315783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.051400 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.052229 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.049899 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.047345 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.078336 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.065184 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.058698 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.049975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043096 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2032512662 5.5307482951 2 0.2808140841 7.6413399338 3 0.2867768535 7.8035951424 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.948876640260934 @@ 2 2 -106.871313822344320 @@ 2 3 -106.865351052965352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3858 % Double Excitation Contribution (+/-): 0.4094 % / 1.2048 % ||T1||/||T2|| : 7.8071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.899704 | | 1 2 | 2 1 | 12 | | -0.362514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.025932 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.040635 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.033133 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.029931 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.027211 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.032760 | | 1 1 2 1 | 3 4 1 2 | 13 16 | (-) 373 | -0.025588 | | 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | 0.027048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4684 % Double Excitation Contribution (+/-): 0.4065 % / 1.1251 % ||T1||/||T2|| : 8.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.889528 | | 2 1 | 2 2 | 7 | | 0.392524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.031861 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025221 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.026581 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.031706 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.034941 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.034523 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4871 % Double Excitation Contribution (+/-): 0.3779 % / 1.1351 % ||T1||/||T2|| : 8.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.327867 | | 1 2 | 2 1 | 12 | | 0.843284 | | 1 2 | 3 1 | 13 | | 0.330202 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.025672 | | 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | 0.025789 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.035775 | | 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.031497 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.029227 | | 4 1 3 1 | 1 5 1 2 | 23 17 | (-) 407 | -0.024726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024600 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2055861700 5.5942842607 2 0.2833764019 7.7110641492 3 0.2917795702 7.9397259892 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.946541736417089 @@ 3 2 -106.868751504499386 @@ 3 3 -106.860348336243348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0760 % Double Excitation Contribution : 4.9240 % ||T1||/||T2|| : 4.3941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.897601 | | 1 3 | 2 1 | 14 | | -0.331589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.064919 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.050881 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.053060 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.055099 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.082507 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.066320 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.060375 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.053910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3223 % Double Excitation Contribution : 4.6777 % ||T1||/||T2|| : 4.5142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.892142 | | 3 1 | 2 2 | 7 | | 0.371772 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.063205 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050385 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.047720 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.044069 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.065742 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051076 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.071505 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3569 % Double Excitation Contribution : 4.6431 % ||T1||/||T2|| : 4.5318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.296023 | | 1 3 | 2 1 | 14 | | 0.857738 | | 1 3 | 3 1 | 15 | | 0.315783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.051400 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.052229 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.058698 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.049975 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.049899 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.047345 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.078336 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.065184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043096 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2032512662 5.5307482951 2 0.2808140841 7.6413399338 3 0.2867768535 7.8035951424 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.948876640260934 @@ 3 2 -106.871313822344320 @@ 3 3 -106.865351052965352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3858 % Double Excitation Contribution (+/-): 0.4094 % / 1.2048 % ||T1||/||T2|| : 7.8071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.899704 | | 1 3 | 2 1 | 14 | | -0.362514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.032760 | | 3 1 1 1 | 4 7 1 2 | 4 19 | (-) 436 | -0.025588 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.025932 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.040635 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.033133 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.029931 | | 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | 0.027048 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.027211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4684 % Double Excitation Contribution (+/-): 0.4065 % / 1.1251 % ||T1||/||T2|| : 8.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.889528 | | 3 1 | 2 2 | 7 | | 0.392524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.031706 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025181 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.031861 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025221 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.034941 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.034523 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.026581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4871 % Double Excitation Contribution (+/-): 0.3779 % / 1.1351 % ||T1||/||T2|| : 8.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.327867 | | 1 3 | 2 1 | 14 | | 0.843284 | | 1 3 | 3 1 | 15 | | 0.330202 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.025672 | | 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | 0.025789 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.029227 | | 1 1 3 1 | 2 8 1 2 | 14 20 | (-) 470 | -0.024726 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.035775 | | 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.031497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024600 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2658997498 7.2355002537 2 0.2671892367 7.2705889764 3 0.3676374430 10.0039237111 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.886228156618117 @@ 4 2 -106.884938669745821 @@ 4 3 -106.784490463450524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9778 % Double Excitation Contribution : 5.0222 % ||T1||/||T2|| : 4.3488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.633627 | | 2 3 | 2 1 | 11 | | 0.252492 | | 3 2 | 1 1 | 5 | | 0.633626 | | 3 2 | 2 1 | 6 | | 0.252492 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.057744 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.046406 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.046940 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.046940 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.057744 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.046406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194913 Printed all double excitations greater than 0.044820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2568 % Double Excitation Contribution : 4.7432 % ||T1||/||T2|| : 4.4814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.634933 | | 2 3 | 2 1 | 11 | | 0.252108 | | 3 2 | 1 1 | 5 | | -0.634932 | | 3 2 | 2 1 | 6 | | -0.252107 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.056893 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | -0.046228 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.046716 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.046716 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.056893 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.046228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195199 Printed all double excitations greater than 0.043558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1177 % Double Excitation Contribution : 4.8823 % ||T1||/||T2|| : 4.4139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.265748 | | 2 3 | 2 1 | 11 | | 0.629635 | | 3 2 | 1 1 | 5 | | -0.265760 | | 3 2 | 2 1 | 6 | | 0.629662 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.057787 | | 4 1 1 1 | 2 3 1 2 | 2 15 | 774 | 0.045580 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.047357 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.047354 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.057785 | | 3 2 2 2 | 5 3 1 1 | 9 27 | 949 | 0.045578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195057 Printed all double excitations greater than 0.044192 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2628150962 7.1515625593 2 0.2666619228 7.2562400366 3 0.3663965842 9.9701582248 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.889312810222066 @@ 4 2 -106.885465983597982 @@ 4 3 -106.785731322277385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5112 % Double Excitation Contribution (+/-): 0.3344 % / 1.1544 % ||T1||/||T2|| : 8.1343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.638538 | | 2 3 | 2 1 | 11 | | 0.267146 | | 3 2 | 1 1 | 5 | | 0.638538 | | 3 2 | 2 1 | 6 | | 0.267146 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.028487 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.028487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4306 % Double Excitation Contribution (+/-): 0.3446 % / 1.2248 % ||T1||/||T2|| : 7.9195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.644785 | | 2 3 | 2 1 | 11 | | -0.257219 | | 3 2 | 1 1 | 5 | | 0.644785 | | 3 2 | 2 1 | 6 | | 0.257219 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.029248 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3946 % Double Excitation Contribution (+/-): 0.3977 % / 1.2078 % ||T1||/||T2|| : 7.8287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.283241 | | 2 3 | 2 1 | 11 | | 0.633014 | | 3 2 | 1 1 | 5 | | -0.283239 | | 3 2 | 2 1 | 6 | | 0.633010 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.028334 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.028334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025341 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.1521279064373857 Iter. 1: Coupled cluster CC3 energy : -107.1564721821144275 Iter. 2: Coupled cluster CC3 energy : -107.1558923718050949 Iter. 3: Coupled cluster CC3 energy : -107.1560485430699998 Iter. 4: Coupled cluster CC3 energy : -107.1561131079229483 Iter. 5: Coupled cluster CC3 energy : -107.1561314599286163 Iter. 6: Coupled cluster CC3 energy : -107.1561303572986219 Iter. 7: Coupled cluster CC3 energy : -107.1561299180430638 Iter. 8: Coupled cluster CC3 energy : -107.1561299374577771 Iter. 9: Coupled cluster CC3 energy : -107.1561298821407888 Iter. 10: Coupled cluster CC3 energy : -107.1561299606565854 Iter. 11: Coupled cluster CC3 energy : -107.1561299699514791 CC3 energy converged to within 0.10D-07 is -107.156129969951 Final 2-norm of the CC vector function: 1.39980794D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9417246535 Total RSTAR energy: -107.1521279064 Total CC3 energy: -107.1561299700 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1334 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.285125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2180545869 5.9335671417 2 0.2655394115 7.2256949494 3 0.2792138953 7.5977965831 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.938075383095267 @@ 1 2 -106.890590558444785 @@ 1 3 -106.876916074602420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9986 % Double Excitation Contribution : 10.0014 % ||T1||/||T2|| : 2.9998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.875353 | | 1 1 | 2 2 | 14 | | -0.314663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.119937 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069743 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.088963 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.083466 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.103166 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.088963 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.083466 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.103166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.189735 Printed all double excitations greater than 0.063250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6731 % Double Excitation Contribution : 8.3269 % ||T1||/||T2|| : 3.3180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.620841 | | 2 2 | 2 1 | 26 | | 0.252220 | | 3 3 | 1 1 | 30 | | -0.620841 | | 3 3 | 2 1 | 31 | | -0.252220 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.065758 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.065758 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.061442 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.082050 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.085370 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062509 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062509 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.061442 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.082050 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.085370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191492 Printed all double excitations greater than 0.057713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1529 % Double Excitation Contribution : 10.8471 % ||T1||/||T2|| : 2.8669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.638175 | | 3 3 | 1 1 | 30 | | 0.638175 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.065993 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081131 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084596 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.124408 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074445 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.072289 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074445 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.072289 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.065993 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081131 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.188842 Printed all double excitations greater than 0.065870 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= 0.279214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218093 5.934606 2 0.265552 7.226045 3 0.279259 7.599017 Converged root to diff. -0.000045 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.876871234679072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0341 % Double Excitation Contribution : 9.9659 % ||T1||/||T2|| : 3.0057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.875526 | | 1 1 | 2 2 | 14 | | -0.314717 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.119723 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069764 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.088660 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.083242 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102992 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.088660 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.083242 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.189773 Printed all double excitations greater than 0.063138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6916 % Double Excitation Contribution : 8.3084 % ||T1||/||T2|| : 3.3220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.620904 | | 2 2 | 2 1 | 26 | | 0.252255 | | 3 3 | 1 1 | 30 | | -0.620904 | | 3 3 | 2 1 | 31 | | -0.252255 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.065635 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.065635 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.061318 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081915 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.085286 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062420 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062420 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.061318 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.081915 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.085286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191511 Printed all double excitations greater than 0.057649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1918 % Double Excitation Contribution : 10.8082 % ||T1||/||T2|| : 2.8727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.638315 | | 3 3 | 1 1 | 30 | | 0.638315 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.065833 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.080959 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084494 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.124022 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074242 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.072173 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074242 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.072173 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.065833 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.080959 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.188883 Printed all double excitations greater than 0.065752 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= 0.265552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218190 5.937242 2 0.265588 7.227014 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 -106.890542081256115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1139 % Double Excitation Contribution : 9.8861 % ||T1||/||T2|| : 3.0191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.875906 | | 1 1 | 2 2 | 14 | | -0.314909 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.119247 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069822 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.087982 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.082723 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102591 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.087982 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.082723 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.189857 Printed all double excitations greater than 0.062884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7343 % Double Excitation Contribution : 8.2657 % ||T1||/||T2|| : 3.3314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.621059 | | 2 2 | 2 1 | 26 | | 0.252296 | | 3 3 | 1 1 | 30 | | -0.621059 | | 3 3 | 2 1 | 31 | | -0.252296 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.065377 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.065377 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.061036 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081607 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.085100 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062221 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062221 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.061036 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.081607 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.085100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191556 Printed all double excitations greater than 0.057500 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218495 5.945545 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218494 5.945522 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 -106.937636050672509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3746 % Double Excitation Contribution : 9.6254 % ||T1||/||T2|| : 3.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.876924 | | 1 1 | 2 2 | 14 | | -0.316082 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.117643 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069965 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.085730 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.081007 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.101245 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.085730 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.081007 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.101245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190131 Printed all double excitations greater than 0.062050 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.262820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2157561947 5.8710247093 2 0.2590355119 7.0487148383 3 0.2636101924 7.1731982261 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.940373775266309 @@ 1 2 -106.897094458053303 @@ 1 3 -106.892519777585861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1035 % Double Excitation Contribution (+/-): 1.4839 % / 2.4126 % ||T1||/||T2|| : 4.9663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.892771 | | 1 1 | 2 2 | 14 | | -0.335789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.054583 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.043045 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.044207 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040127 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.041558 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047310 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052106 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.043045 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.044207 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040127 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.041558 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047310 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196065 Printed all double excitations greater than 0.039479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2290 % Double Excitation Contribution (+/-): 1.3362 % / 1.4348 % ||T1||/||T2|| : 5.9235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.623004 | | 2 2 | 2 1 | 26 | | 0.277062 | | 3 3 | 1 1 | 30 | | 0.623004 | | 3 3 | 2 1 | 31 | | 0.277062 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034959 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.053715 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035302 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035302 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0701 % Double Excitation Contribution (+/-): 0.6911 % / 2.2389 % ||T1||/||T2|| : 5.7559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | -0.633489 | | 2 2 | 2 1 | 26 | | -0.266829 | | 3 3 | 1 1 | 30 | | 0.633489 | | 3 3 | 2 1 | 31 | | 0.266829 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036435 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.057878 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038081 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.037367 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038081 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.037367 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034234 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= 0.263610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215764 5.871241 2 0.259042 7.048885 3 0.263616 7.173367 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.892513572576888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1035 % Double Excitation Contribution (+/-): 1.4839 % / 2.4126 % ||T1||/||T2|| : 4.9663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.892771 | | 1 1 | 2 2 | 14 | | -0.335789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.054583 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.043045 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.044207 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040127 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.041558 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047310 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052106 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.043045 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.044207 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040127 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.041558 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047310 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196065 Printed all double excitations greater than 0.039479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2290 % Double Excitation Contribution (+/-): 1.3362 % / 1.4348 % ||T1||/||T2|| : 5.9235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.623004 | | 2 2 | 2 1 | 26 | | 0.277062 | | 3 3 | 1 1 | 30 | | 0.623004 | | 3 3 | 2 1 | 31 | | 0.277062 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034959 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.053715 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035302 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035302 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0701 % Double Excitation Contribution (+/-): 0.6911 % / 2.2389 % ||T1||/||T2|| : 5.7559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | -0.633489 | | 2 2 | 2 1 | 26 | | -0.266829 | | 3 3 | 1 1 | 30 | | 0.633489 | | 3 3 | 2 1 | 31 | | 0.266829 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036435 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.057878 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038081 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.037367 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038081 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.037367 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034234 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= 0.259042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215785 5.871811 2 0.259044 7.048950 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.897085804707217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1132 % Double Excitation Contribution (+/-): 1.4798 % / 2.4070 % ||T1||/||T2|| : 4.9727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.892824 | | 1 1 | 2 2 | 14 | | -0.335786 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.054508 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.042956 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.044116 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040060 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.041490 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047256 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052050 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.042956 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.044116 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040060 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.041490 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047256 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196075 Printed all double excitations greater than 0.039430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2338 % Double Excitation Contribution (+/-): 1.3335 % / 1.4328 % ||T1||/||T2|| : 5.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.623027 | | 2 2 | 2 1 | 26 | | 0.277050 | | 3 3 | 1 1 | 30 | | 0.623027 | | 3 3 | 2 1 | 31 | | 0.277050 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034929 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.053627 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035256 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035256 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197214 Printed all double excitations greater than 0.033264 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215999 5.877640 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216001 5.877696 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 -106.940128599485078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2238 % Double Excitation Contribution (+/-): 1.4274 % / 2.3488 % ||T1||/||T2|| : 5.0479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.893095 | | 1 1 | 2 2 | 14 | | -0.336448 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.053815 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.041804 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.043099 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.039161 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.040709 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046573 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051411 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.041804 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.043099 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.039161 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.040709 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046573 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038865 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.291780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2026298799 5.5138395135 2 0.2818075432 7.6683733308 3 0.2924202506 7.9571597909 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.953500090082599 @@ 2 2 -106.874322426768430 @@ 2 3 -106.863709719313533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0301 % Double Excitation Contribution : 9.9699 % ||T1||/||T2|| : 3.0050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.874543 | | 1 2 | 2 1 | 12 | | -0.316514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.093170 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.090310 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116905 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065195 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.087483 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.101207 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.082870 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.101676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.189768 Printed all double excitations greater than 0.063150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9019 % Double Excitation Contribution : 9.0981 % ||T1||/||T2|| : 3.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.868939 | | 2 1 | 2 2 | 7 | | 0.368971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.086345 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.078142 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.098398 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.082511 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.075930 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096372 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.106632 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.190685 Printed all double excitations greater than 0.060326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2229 % Double Excitation Contribution : 8.7771 % ||T1||/||T2|| : 3.2239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.279339 | | 1 2 | 2 1 | 12 | | 0.842211 | | 1 2 | 3 1 | 13 | | 0.305762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.082983 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.084597 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.077135 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.106689 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064603 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.075693 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.068251 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.087734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.191021 Printed all double excitations greater than 0.059252 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= 0.292420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202627 5.513760 2 0.281806 7.668329 3 0.292419 7.957134 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 -106.863710665794812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0301 % Double Excitation Contribution : 9.9699 % ||T1||/||T2|| : 3.0050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.874544 | | 1 2 | 2 1 | 12 | | -0.316509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.093170 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.090310 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116905 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065195 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.087483 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.101207 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.082870 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.101676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.189768 Printed all double excitations greater than 0.063150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9019 % Double Excitation Contribution : 9.0981 % ||T1||/||T2|| : 3.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.868939 | | 2 1 | 2 2 | 7 | | 0.368971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.086345 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.078142 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.098398 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.082511 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.075930 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096372 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.106632 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.190685 Printed all double excitations greater than 0.060326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2229 % Double Excitation Contribution : 8.7771 % ||T1||/||T2|| : 3.2239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.279335 | | 1 2 | 2 1 | 12 | | 0.842213 | | 1 2 | 3 1 | 13 | | 0.305761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.082983 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.084597 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.077135 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.106690 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064603 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.075693 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.068251 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.087735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.191021 Printed all double excitations greater than 0.059252 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= 0.281806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202681 5.515230 2 0.281842 7.669318 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.874287716245632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0816 % Double Excitation Contribution : 9.9184 % ||T1||/||T2|| : 3.0137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.874801 | | 1 2 | 2 1 | 12 | | -0.316597 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.092795 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.090016 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116662 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065230 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.087029 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.100871 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.082522 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.101410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.189823 Printed all double excitations greater than 0.062987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9439 % Double Excitation Contribution : 9.0561 % ||T1||/||T2|| : 3.1690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.869171 | | 2 1 | 2 2 | 7 | | 0.368992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.085994 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.077857 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.098175 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.082123 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.075631 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096145 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.106374 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.190729 Printed all double excitations greater than 0.060187 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203069 5.525801 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203068 5.525766 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 -106.953061789931752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4558 % Double Excitation Contribution : 9.5442 % ||T1||/||T2|| : 3.0786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.876493 | | 1 2 | 2 1 | 12 | | -0.317694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.090037 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.087879 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.114894 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065447 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.083627 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.098394 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.079900 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.099356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.190217 Printed all double excitations greater than 0.061787 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.286777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2013284573 5.4784260028 2 0.2801787608 7.6240519065 3 0.2879898240 7.8366017505 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.954801512694772 @@ 2 2 -106.875951209190518 @@ 2 3 -106.868140145913429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3600 % Double Excitation Contribution (+/-): 1.0813 % / 2.5587 % ||T1||/||T2|| : 5.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.895013 | | 1 2 | 2 1 | 12 | | -0.346709 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.046321 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.044909 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058946 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.041999 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.044696 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.051328 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039242 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042397 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.046597 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051977 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.045349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7225 % Double Excitation Contribution (+/-): 0.9972 % / 2.2803 % ||T1||/||T2|| : 5.4324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.884805 | | 2 1 | 2 2 | 7 | | 0.392225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.039958 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.037659 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041067 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048961 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.039763 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.041801 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.036569 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.038500 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.044073 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048976 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.053762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196695 Printed all double excitations greater than 0.036208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8644 % Double Excitation Contribution (+/-): 0.9213 % / 2.2144 % ||T1||/||T2|| : 5.5580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.307904 | | 1 2 | 2 1 | 12 | | 0.845241 | | 1 2 | 3 1 | 13 | | 0.324402 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.041920 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.039497 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.037853 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.050230 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.038069 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036898 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.044267 | | 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.036959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196839 Printed all double excitations greater than 0.035415 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= 0.287990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201314 5.478044 2 0.280189 7.624341 3 0.288000 7.836876 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.868130072453766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3572 % Double Excitation Contribution (+/-): 1.0821 % / 2.5607 % ||T1||/||T2|| : 5.1431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.895015 | | 1 2 | 2 1 | 12 | | -0.346668 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.046353 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.044925 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058956 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.042031 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.044728 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.051343 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039266 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042423 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.046607 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051996 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.045364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.038172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7225 % Double Excitation Contribution (+/-): 0.9972 % / 2.2803 % ||T1||/||T2|| : 5.4324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.884803 | | 2 1 | 2 2 | 7 | | 0.392225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.039958 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.037659 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041066 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048961 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.039763 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.041801 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.036569 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.038500 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.044073 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048976 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.053762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196695 Printed all double excitations greater than 0.036208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8644 % Double Excitation Contribution (+/-): 0.9213 % / 2.2144 % ||T1||/||T2|| : 5.5580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.307883 | | 1 2 | 2 1 | 12 | | 0.845246 | | 1 2 | 3 1 | 13 | | 0.324399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.041920 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.039496 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.037853 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.050229 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.038069 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036898 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.044266 | | 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.036958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196839 Printed all double excitations greater than 0.035415 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= 0.280189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201351 5.479044 2 0.280211 7.624916 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.875919450207803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3746 % Double Excitation Contribution (+/-): 1.0760 % / 2.5494 % ||T1||/||T2|| : 5.1559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.895082 | | 1 2 | 2 1 | 12 | | -0.346720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.046189 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.044797 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058856 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.041828 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.044543 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.051200 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039111 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042281 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.046489 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051884 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.045220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196341 Printed all double excitations greater than 0.038081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7339 % Double Excitation Contribution (+/-): 0.9934 % / 2.2728 % ||T1||/||T2|| : 5.4422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.884882 | | 2 1 | 2 2 | 7 | | 0.392199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.039836 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.037574 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040987 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048889 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.039638 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.041675 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.036471 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.038410 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043998 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048900 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.053654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196707 Printed all double excitations greater than 0.036145 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201682 5.488055 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201685 5.488134 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 -106.954444742489017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5382 % Double Excitation Contribution (+/-): 1.0177 % / 2.4441 % ||T1||/||T2|| : 5.2808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.895532 | | 1 2 | 2 1 | 12 | | -0.347755 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.044649 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.043572 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.057870 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.039872 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.042807 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.049853 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.037592 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.040935 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.045323 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.050796 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.043885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196508 Printed all double excitations greater than 0.037212 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.291780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2026298799 5.5138395135 2 0.2818075432 7.6683733308 3 0.2924202506 7.9571597909 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.953500090082599 @@ 3 2 -106.874322426768430 @@ 3 3 -106.863709719313547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0301 % Double Excitation Contribution : 9.9699 % ||T1||/||T2|| : 3.0050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.874543 | | 1 3 | 2 1 | 14 | | -0.316514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.087483 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.082870 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.101676 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.093170 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.090310 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116905 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065195 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.101207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.189768 Printed all double excitations greater than 0.063150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9019 % Double Excitation Contribution : 9.0981 % ||T1||/||T2|| : 3.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.868939 | | 3 1 | 2 2 | 7 | | 0.368971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.082511 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.075930 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096372 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.086345 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.078142 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.098398 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.106632 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.190685 Printed all double excitations greater than 0.060326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2229 % Double Excitation Contribution : 8.7771 % ||T1||/||T2|| : 3.2239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.279339 | | 1 3 | 2 1 | 14 | | 0.842211 | | 1 3 | 3 1 | 15 | | 0.305762 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.082983 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.075693 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.068251 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.087734 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.084597 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.077135 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.106689 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.191021 Printed all double excitations greater than 0.059252 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= 0.292420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202627 5.513760 2 0.281806 7.668329 3 0.292419 7.957134 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 -106.863710665794812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0301 % Double Excitation Contribution : 9.9699 % ||T1||/||T2|| : 3.0050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.874544 | | 1 3 | 2 1 | 14 | | -0.316509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.087483 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.082870 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.101676 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.093170 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.090310 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116905 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065195 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.101207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.189768 Printed all double excitations greater than 0.063150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9019 % Double Excitation Contribution : 9.0981 % ||T1||/||T2|| : 3.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.868939 | | 3 1 | 2 2 | 7 | | 0.368971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.082511 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.075930 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096372 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.086345 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.078142 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.098398 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.106632 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.190685 Printed all double excitations greater than 0.060326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2229 % Double Excitation Contribution : 8.7771 % ||T1||/||T2|| : 3.2239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.279335 | | 1 3 | 2 1 | 14 | | 0.842213 | | 1 3 | 3 1 | 15 | | 0.305761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.082983 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.075693 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.068251 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.087735 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.084597 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.077135 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.106690 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.191021 Printed all double excitations greater than 0.059252 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= 0.281806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202681 5.515230 2 0.281842 7.669318 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.874287716245632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0816 % Double Excitation Contribution : 9.9184 % ||T1||/||T2|| : 3.0137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.874801 | | 1 3 | 2 1 | 14 | | -0.316597 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.087029 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.082522 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.101410 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.092795 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.090016 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116662 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065230 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.100871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.189823 Printed all double excitations greater than 0.062987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9439 % Double Excitation Contribution : 9.0561 % ||T1||/||T2|| : 3.1690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.869171 | | 3 1 | 2 2 | 7 | | 0.368992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.082123 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.075631 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096145 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.085994 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.077857 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.098175 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.106374 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.190729 Printed all double excitations greater than 0.060187 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203069 5.525801 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203068 5.525766 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 -106.953061789931752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4558 % Double Excitation Contribution : 9.5442 % ||T1||/||T2|| : 3.0786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.876493 | | 1 3 | 2 1 | 14 | | -0.317694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.083627 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.079900 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.099356 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.090037 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.087879 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.114894 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065447 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.098394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.190217 Printed all double excitations greater than 0.061787 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.286777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2013284573 5.4784260028 2 0.2801787608 7.6240519065 3 0.2879898240 7.8366017505 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.954801512694772 @@ 3 2 -106.875951209190518 @@ 3 3 -106.868140145913429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3600 % Double Excitation Contribution (+/-): 1.0813 % / 2.5587 % ||T1||/||T2|| : 5.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.895013 | | 1 3 | 2 1 | 14 | | -0.346709 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.044696 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042397 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051977 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.046321 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.044909 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058946 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.051328 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.045349 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.041999 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.046597 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7225 % Double Excitation Contribution (+/-): 0.9972 % / 2.2803 % ||T1||/||T2|| : 5.4324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.884805 | | 3 1 | 2 2 | 7 | | 0.392225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.041801 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.038500 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048976 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.039958 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.037659 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041067 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048961 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.053762 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.039763 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.036569 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.044073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196695 Printed all double excitations greater than 0.036208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8644 % Double Excitation Contribution (+/-): 0.9213 % / 2.2144 % ||T1||/||T2|| : 5.5580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.307904 | | 1 3 | 2 1 | 14 | | 0.845241 | | 1 3 | 3 1 | 15 | | 0.324402 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.041920 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.038069 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.044267 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.039497 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.037853 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.050230 | | 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.036959 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196839 Printed all double excitations greater than 0.035415 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= 0.287990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201314 5.478044 2 0.280189 7.624341 3 0.288000 7.836876 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.868130072453766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3572 % Double Excitation Contribution (+/-): 1.0821 % / 2.5607 % ||T1||/||T2|| : 5.1431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.895015 | | 1 3 | 2 1 | 14 | | -0.346668 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.044728 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042423 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051996 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.046353 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.044925 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058956 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.051343 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.045364 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.042031 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.046607 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.038172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7225 % Double Excitation Contribution (+/-): 0.9972 % / 2.2803 % ||T1||/||T2|| : 5.4324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.884803 | | 3 1 | 2 2 | 7 | | 0.392225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.041801 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.038500 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048976 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.039958 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.037659 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041066 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048961 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.053762 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.039763 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.036569 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.044073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196695 Printed all double excitations greater than 0.036208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8644 % Double Excitation Contribution (+/-): 0.9213 % / 2.2144 % ||T1||/||T2|| : 5.5580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.307883 | | 1 3 | 2 1 | 14 | | 0.845246 | | 1 3 | 3 1 | 15 | | 0.324399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.041920 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.038069 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.044266 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.039496 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.037853 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.050229 | | 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.036958 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196839 Printed all double excitations greater than 0.035415 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= 0.280189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201351 5.479044 2 0.280211 7.624916 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.875919450207803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3746 % Double Excitation Contribution (+/-): 1.0760 % / 2.5494 % ||T1||/||T2|| : 5.1559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.895082 | | 1 3 | 2 1 | 14 | | -0.346720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.044543 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042281 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051884 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.046189 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.044797 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058856 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.051200 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.045220 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.041828 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.046489 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196341 Printed all double excitations greater than 0.038081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7339 % Double Excitation Contribution (+/-): 0.9934 % / 2.2728 % ||T1||/||T2|| : 5.4422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.884882 | | 3 1 | 2 2 | 7 | | 0.392199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.041675 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.038410 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048900 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.039836 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.037574 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040987 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048889 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.053654 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.039638 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.036471 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196707 Printed all double excitations greater than 0.036145 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201682 5.488055 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201685 5.488134 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 -106.954444742489017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5382 % Double Excitation Contribution (+/-): 1.0177 % / 2.4441 % ||T1||/||T2|| : 5.2808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.895532 | | 1 3 | 2 1 | 14 | | -0.347755 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.042807 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.040935 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.050796 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.044649 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.043572 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.057870 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.049853 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.043885 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.039872 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.045323 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.037592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196508 Printed all double excitations greater than 0.037212 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.367637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2652921248 7.2189659353 2 0.2668423589 7.2611499513 3 0.3661531462 9.9635339416 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.890837845169941 @@ 4 2 -106.889287611060155 @@ 4 3 -106.789976823728693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5263 % Double Excitation Contribution : 9.4737 % ||T1||/||T2|| : 3.0912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.616882 | | 2 3 | 2 1 | 11 | | 0.250831 | | 3 2 | 1 1 | 5 | | 0.616882 | | 3 2 | 2 1 | 6 | | 0.250831 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.064017 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079636 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.062029 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.067134 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.062029 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070039 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.067134 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070039 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.064017 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.190291 Printed all double excitations greater than 0.061559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7388 % Double Excitation Contribution : 9.2612 % ||T1||/||T2|| : 3.1301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.618364 | | 2 3 | 2 1 | 11 | | 0.249656 | | 3 2 | 1 1 | 5 | | -0.618364 | | 3 2 | 2 1 | 6 | | -0.249656 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | 0.062114 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.079130 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.062114 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.067168 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | 0.062114 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.070174 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.067168 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070174 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.062114 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190514 Printed all double excitations greater than 0.060865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6064 % Double Excitation Contribution : 9.3936 % ||T1||/||T2|| : 3.1057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.259710 | | 2 3 | 2 1 | 11 | | 0.614518 | | 3 2 | 1 1 | 5 | | -0.259721 | | 3 2 | 2 1 | 6 | | 0.614544 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.067339 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078800 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.069532 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.061407 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.069529 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.067336 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.061404 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.190375 Printed all double excitations greater than 0.061298 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= 0.366153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265298 7.219117 2 0.266851 7.261373 3 0.366162 9.963779 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 -106.789967802212985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5325 % Double Excitation Contribution : 9.4675 % ||T1||/||T2|| : 3.0923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.616907 | | 2 3 | 2 1 | 11 | | 0.250834 | | 3 2 | 1 1 | 5 | | 0.616907 | | 3 2 | 2 1 | 6 | | 0.250834 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.063982 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079612 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.061993 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.067105 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.061993 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070017 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.067105 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070017 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.063982 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.190297 Printed all double excitations greater than 0.061539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7454 % Double Excitation Contribution : 9.2546 % ||T1||/||T2|| : 3.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.618399 | | 2 3 | 2 1 | 11 | | 0.249643 | | 3 2 | 1 1 | 5 | | -0.618399 | | 3 2 | 2 1 | 6 | | -0.249643 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | 0.062080 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.079108 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.062080 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.067135 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | 0.062080 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.070154 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.067135 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070154 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.062080 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190521 Printed all double excitations greater than 0.060843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6128 % Double Excitation Contribution : 9.3872 % ||T1||/||T2|| : 3.1069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.259724 | | 2 3 | 2 1 | 11 | | 0.614539 | | 3 2 | 1 1 | 5 | | -0.259735 | | 3 2 | 2 1 | 6 | | 0.614564 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.067312 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078783 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.069511 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.061383 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.069508 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.067309 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.061380 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.190382 Printed all double excitations greater than 0.061277 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= 0.266851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265589 7.227033 2 0.267118 7.268654 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= 0.267118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265588 7.227014 2 0.267117 7.268636 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 -106.889012506838867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9214 % Double Excitation Contribution : 9.0786 % ||T1||/||T2|| : 3.1646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.618332 | | 2 3 | 2 1 | 11 | | 0.251110 | | 3 2 | 1 1 | 5 | | 0.618332 | | 3 2 | 2 1 | 6 | | 0.251110 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.061939 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078228 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.065116 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068485 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.065116 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068485 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.061939 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.190705 Printed all double excitations greater than 0.060261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1475 % Double Excitation Contribution : 8.8525 % ||T1||/||T2|| : 3.2088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.619876 | | 2 3 | 2 1 | 11 | | 0.249896 | | 3 2 | 1 1 | 5 | | -0.619876 | | 3 2 | 2 1 | 6 | | -0.249896 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | 0.059686 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077716 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.059686 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.065167 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | 0.059686 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068605 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.065167 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068605 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.059686 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.190942 Printed all double excitations greater than 0.059506 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265590 7.227065 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 -106.890540202987367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9257 % Double Excitation Contribution : 9.0743 % ||T1||/||T2|| : 3.1655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.618337 | | 2 3 | 2 1 | 11 | | 0.251132 | | 3 2 | 1 1 | 5 | | 0.618337 | | 3 2 | 2 1 | 6 | | 0.251132 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.061895 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078212 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.065090 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068469 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.065090 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068469 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.061895 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.190710 Printed all double excitations greater than 0.060247 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.366397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2634014590 7.1675183036 2 0.2665523185 7.2532575515 3 0.3653524181 9.9417450212 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.892728510904561 @@ 4 2 -106.889577651423906 @@ 4 3 -106.790777551843149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9112 % Double Excitation Contribution (+/-): 0.7316 % / 2.3571 % ||T1||/||T2|| : 5.6014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.633104 | | 2 3 | 2 1 | 11 | | 0.266392 | | 3 2 | 1 1 | 5 | | 0.633104 | | 3 2 | 2 1 | 6 | | 0.266392 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040386 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7944 % Double Excitation Contribution (+/-): 0.7635 % / 2.4421 % ||T1||/||T2|| : 5.4951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.638319 | | 2 3 | 2 1 | 11 | | -0.258185 | | 3 2 | 1 1 | 5 | | 0.638319 | | 3 2 | 2 1 | 6 | | 0.258185 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.041208 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.041208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5368 % Double Excitation Contribution (+/-): 1.0210 % / 2.4423 % ||T1||/||T2|| : 5.2796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.276534 | | 2 3 | 2 1 | 11 | | 0.629085 | | 3 2 | 1 1 | 5 | | -0.276532 | | 3 2 | 2 1 | 6 | | 0.629081 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.039720 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.039490 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.039490 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.039720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037220 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= 0.365352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263392 7.167272 2 0.266543 7.253017 3 0.365353 9.941759 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.790777041667994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9112 % Double Excitation Contribution (+/-): 0.7316 % / 2.3572 % ||T1||/||T2|| : 5.6013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.633109 | | 2 3 | 2 1 | 11 | | 0.266381 | | 3 2 | 1 1 | 5 | | 0.633109 | | 3 2 | 2 1 | 6 | | 0.266381 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040387 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7944 % Double Excitation Contribution (+/-): 0.7635 % / 2.4421 % ||T1||/||T2|| : 5.4951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.638319 | | 2 3 | 2 1 | 11 | | -0.258185 | | 3 2 | 1 1 | 5 | | 0.638319 | | 3 2 | 2 1 | 6 | | 0.258185 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.041208 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.041208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5385 % Double Excitation Contribution (+/-): 1.0202 % / 2.4413 % ||T1||/||T2|| : 5.2810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.276538 | | 2 3 | 2 1 | 11 | | 0.629091 | | 3 2 | 1 1 | 5 | | -0.276536 | | 3 2 | 2 1 | 6 | | 0.629087 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.039712 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.039476 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.039476 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.039712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196508 Printed all double excitations greater than 0.037210 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= 0.266543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263614 7.173303 2 0.266811 7.260287 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= 0.266811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263616 7.173360 2 0.266813 7.260344 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 -106.889317222606977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0648 % Double Excitation Contribution (+/-): 0.6925 % / 2.2427 % ||T1||/||T2|| : 5.7506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.633606 | | 2 3 | 2 1 | 11 | | 0.266525 | | 3 2 | 1 1 | 5 | | 0.633606 | | 3 2 | 2 1 | 6 | | 0.266525 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039605 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034280 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034280 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197043 Printed all double excitations greater than 0.034265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9493 % Double Excitation Contribution (+/-): 0.7221 % / 2.3286 % ||T1||/||T2|| : 5.6373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.638904 | | 2 3 | 2 1 | 11 | | -0.258176 | | 3 2 | 1 1 | 5 | | 0.638904 | | 3 2 | 2 1 | 6 | | 0.258176 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040420 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196926 Printed all double excitations greater than 0.034933 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263617 7.173371 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.892513423913741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0685 % Double Excitation Contribution (+/-): 0.6915 % / 2.2400 % ||T1||/||T2|| : 5.7544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.633619 | | 2 3 | 2 1 | 11 | | 0.266531 | | 3 2 | 1 1 | 5 | | 0.633619 | | 3 2 | 2 1 | 6 | | 0.266531 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039579 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034259 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034259 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197047 Printed all double excitations greater than 0.034243 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9417246535 Total MP2 energy: -107.1524550009 Total CC2 energy: -107.1573921260 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1817260 | 4.94501 | 39884.236 | 91.49 | | ^1A1 | 2 | 0.2350382 | 6.39572 | 51584.926 | 92.42 | | ^1A1 | 3 | 0.2405551 | 6.54584 | 52795.732 | 90.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1804204 | 4.90949 | 39597.709 | 96.66 | | ^3A1 | 2 | 0.2304562 | 6.27103 | 50579.295 | 97.37 | | ^3A1 | 3 | 0.2341154 | 6.37060 | 51382.382 | 97.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1688298 | 4.59409 | 37053.847 | 91.22 | | ^1B1 | 2 | 0.2488634 | 6.77192 | 54619.198 | 91.81 | | ^1B1 | 3 | 0.2602975 | 7.08305 | 57128.693 | 92.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1685367 | 4.58612 | 36989.524 | 96.81 | | ^3B1 | 2 | 0.2478697 | 6.74488 | 54401.100 | 96.97 | | ^3B1 | 3 | 0.2565397 | 6.98080 | 56303.951 | 97.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1688298 | 4.59409 | 37053.847 | 91.22 | | ^1B2 | 2 | 0.2488634 | 6.77192 | 54619.198 | 91.81 | | ^1B2 | 3 | 0.2602975 | 7.08305 | 57128.693 | 92.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1685367 | 4.58612 | 36989.524 | 96.81 | | ^3B2 | 2 | 0.2478697 | 6.74488 | 54401.100 | 96.97 | | ^3B2 | 3 | 0.2565397 | 6.98080 | 56303.951 | 97.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2350390 | 6.39574 | 51585.105 | 91.50 | | ^1A2 | 2 | 0.2366800 | 6.44039 | 51945.265 | 91.91 | | ^1A2 | 3 | 0.3330459 | 9.06264 | 73095.118 | 91.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2341156 | 6.37061 | 51382.428 | 97.20 | | ^3A2 | 2 | 0.2361512 | 6.42600 | 51829.202 | 97.03 | | ^3A2 | 3 | 0.3325472 | 9.04907 | 72985.663 | 96.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9756661743 2 ^1A1 -106.9223539083 3 ^1A1 -106.9168370708 1 ^3A1 -106.9769716851 2 ^3A1 -106.9269358972 3 ^3A1 -106.9232767652 1 ^1B1 -106.9885623748 2 ^1B1 -106.9085287453 3 ^1B1 -106.8970946479 1 ^3B1 -106.9888554519 2 ^3B1 -106.9095224741 3 ^3B1 -106.9008524466 1 ^1B2 -106.9885623748 2 ^1B2 -106.9085287453 3 ^1B2 -106.8970946479 1 ^3B2 -106.9888554519 2 ^3B2 -106.9095224741 3 ^3B2 -106.9008524466 1 ^1A2 -106.9223530906 2 ^1A2 -106.9207120812 3 ^1A2 -106.8243462620 1 ^3A2 -106.9232765546 2 ^3A2 -106.9212409033 3 ^3A2 -106.8248449718 Total SCF energy: -106.9417246535 Total RSTAR energy: -107.1573921260 Total CCSD energy: -107.1521279064 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2227474 | 6.06127 | 48887.408 | 95.36 | | ^1A1 | 2 | 0.2659000 | 7.23551 | 58358.302 | 95.32 | | ^1A1 | 3 | 0.2851255 | 7.75866 | 62577.813 | 95.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2188856 | 5.95618 | 48039.825 | 98.39 | | ^3A1 | 2 | 0.2573828 | 7.00374 | 56488.987 | 98.60 | | ^3A1 | 3 | 0.2628201 | 7.15170 | 57682.342 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2055862 | 5.59428 | 45120.948 | 95.08 | | ^1B1 | 2 | 0.2833764 | 7.71106 | 62193.931 | 95.32 | | ^1B1 | 3 | 0.2917796 | 7.93973 | 64038.213 | 95.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2032513 | 5.53075 | 44608.496 | 98.39 | | ^3B1 | 2 | 0.2808141 | 7.64134 | 61631.567 | 98.47 | | ^3B1 | 3 | 0.2867769 | 7.80360 | 62940.244 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2055862 | 5.59428 | 45120.948 | 95.08 | | ^1B2 | 2 | 0.2833764 | 7.71106 | 62193.931 | 95.32 | | ^1B2 | 3 | 0.2917796 | 7.93973 | 64038.213 | 95.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2032513 | 5.53075 | 44608.496 | 98.39 | | ^3B2 | 2 | 0.2808141 | 7.64134 | 61631.567 | 98.47 | | ^3B2 | 3 | 0.2867769 | 7.80360 | 62940.244 | 98.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2658997 | 7.23550 | 58358.249 | 94.98 | | ^1A2 | 2 | 0.2671892 | 7.27059 | 58641.259 | 95.26 | | ^1A2 | 3 | 0.3676374 | 10.00392 | 80687.092 | 95.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2628151 | 7.15156 | 57681.246 | 98.51 | | ^3A2 | 2 | 0.2666619 | 7.25624 | 58525.527 | 98.43 | | ^3A2 | 3 | 0.3663966 | 9.97016 | 80414.755 | 98.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9293804861 2 ^1A1 -106.8862279131 3 ^1A1 -106.8670024090 1 ^3A1 -106.9332423564 2 ^3A1 -106.8947451414 3 ^3A1 -106.8893078167 1 ^1B1 -106.9465417364 2 ^1B1 -106.8687515045 3 ^1B1 -106.8603483362 1 ^3B1 -106.9488766403 2 ^3B1 -106.8713138223 3 ^3B1 -106.8653510530 1 ^1B2 -106.9465417364 2 ^1B2 -106.8687515045 3 ^1B2 -106.8603483362 1 ^3B2 -106.9488766403 2 ^3B2 -106.8713138223 3 ^3B2 -106.8653510530 1 ^1A2 -106.8862281566 2 ^1A2 -106.8849386697 3 ^1A2 -106.7844904635 1 ^3A2 -106.8893128102 2 ^3A2 -106.8854659836 3 ^3A2 -106.7857313223 Total SCF energy: -106.9417246535 Total RSTAR energy: -107.1521279064 Total CC3 energy: -107.1561299700 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2184939 | 5.94552 | 47953.872 | 90.37 | | ^1A1 | 2 | 0.2655879 | 7.22701 | 58289.803 | 91.73 | | ^1A1 | 3 | 0.2792587 | 7.59902 | 61290.207 | 89.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2160014 | 5.87770 | 47406.821 | 96.22 | | ^3A1 | 2 | 0.2590442 | 7.04895 | 56853.622 | 97.23 | | ^3A1 | 3 | 0.2636164 | 7.17337 | 57857.111 | 97.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2030682 | 5.52577 | 44568.314 | 90.46 | | ^1B1 | 2 | 0.2818423 | 7.66932 | 61857.224 | 90.94 | | ^1B1 | 3 | 0.2924193 | 7.95713 | 64178.618 | 91.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2016852 | 5.48813 | 44264.791 | 96.54 | | ^3B1 | 2 | 0.2802105 | 7.62492 | 61499.100 | 96.73 | | ^3B1 | 3 | 0.2879999 | 7.83688 | 63208.671 | 96.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2030682 | 5.52577 | 44568.314 | 90.46 | | ^1B2 | 2 | 0.2818423 | 7.66932 | 61857.224 | 90.94 | | ^1B2 | 3 | 0.2924193 | 7.95713 | 64178.618 | 91.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2016852 | 5.48813 | 44264.791 | 96.54 | | ^3B2 | 2 | 0.2802105 | 7.62492 | 61499.100 | 96.73 | | ^3B2 | 3 | 0.2879999 | 7.83688 | 63208.671 | 96.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2655898 | 7.22707 | 58290.216 | 90.93 | | ^1A2 | 2 | 0.2671175 | 7.26864 | 58625.506 | 91.15 | | ^1A2 | 3 | 0.3661622 | 9.96378 | 80363.306 | 90.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2636165 | 7.17337 | 57857.144 | 97.07 | | ^3A2 | 2 | 0.2668127 | 7.26034 | 58558.629 | 96.95 | | ^3A2 | 3 | 0.3653529 | 9.94176 | 80185.699 | 96.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9376360507 2 ^1A1 -106.8905420813 3 ^1A1 -106.8768712347 1 ^3A1 -106.9401285995 2 ^3A1 -106.8970858047 3 ^3A1 -106.8925135726 1 ^1B1 -106.9530617899 2 ^1B1 -106.8742877162 3 ^1B1 -106.8637106658 1 ^3B1 -106.9544447425 2 ^3B1 -106.8759194502 3 ^3B1 -106.8681300725 1 ^1B2 -106.9530617899 2 ^1B2 -106.8742877162 3 ^1B2 -106.8637106658 1 ^3B2 -106.9544447425 2 ^3B2 -106.8759194502 3 ^3B2 -106.8681300725 1 ^1A2 -106.8905402030 2 ^1A2 -106.8890125068 3 ^1A2 -106.7899678022 1 ^3A2 -106.8925134239 2 ^3A2 -106.8893172226 3 ^3A2 -106.7907770417 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 581.869 97.962 Date and time (Linux) : Wed Oct 9 16:48:03 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 42 seconds Total wall time used in DALTON: 1 minute 38 seconds Date and time (Linux) : Wed Oct 9 16:48:03 2019 Host name : nazare076.cluster