************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:43:50 2019 Host name : nazare077.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 1.200 ******************************************************************* *********** 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 0.32363627 Isotope 1 3 : 0.00000000 0.00000000 -0.87636373 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 -0.8763637289 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3236362711 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 : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.066131 0.000000 1.000000 0.000000 IC 2.066131 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 244601.66 MHz ( 8.159033 cm-1) @ Nuclear repulsion energy : 22.500000000000 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 0.28363525 0.72092886 2.40475982 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 -26.394731 -3.158043 -1.247899 -0.404883 -0.177688 -0.105956 Huckel EWMO eigenvalues for symmetry : 2 -0.747648 -0.112352 Huckel EWMO eigenvalues for symmetry : 3 -0.747648 -0.112352 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:43:50 2019 Host name : nazare077.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 -103.744242075 3.11D+00 -1.04D+02 4 1 1 0 Virial theorem: -V/T = 1.897490 @ MULPOP Li 0.47; F -0.47; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -104.285707606 1.20D+00 -5.41D-01 4 1 1 0 Virial theorem: -V/T = 1.943534 @ MULPOP Li 0.02; F -0.02; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -104.420937794 4.55D-01 -1.35D-01 4 1 1 0 Virial theorem: -V/T = 1.943794 @ MULPOP Li -0.06; F 0.06; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -104.523201771 8.04D-01 -1.02D-01 4 1 1 0 Info: SCF gradient has been lower than now, therefore 1 old iterations are removed from DIIS. Virial theorem: -V/T = 1.971398 @ MULPOP Li -0.42; F 0.42; 4 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 5 -104.645096864 4.49D-01 -1.22D-01 4 1 1 0 Virial theorem: -V/T = 1.963567 @ MULPOP Li -0.48; F 0.48; 5 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 6 -104.673993981 3.22D-01 -2.89D-02 4 1 1 0 Virial theorem: -V/T = 1.974411 @ MULPOP Li -0.58; F 0.58; 6 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 7 -104.713470871 2.09D-01 -3.95D-02 4 1 1 0 Virial theorem: -V/T = 1.969334 @ MULPOP Li -0.58; F 0.58; 7 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 8 -104.728491684 2.27D-01 -1.50D-02 4 1 1 0 Info: SCF gradient has been lower than now, therefore 1 old iterations are removed from DIIS. Virial theorem: -V/T = 1.966159 @ MULPOP Li -0.55; F 0.55; 8 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 9 -104.730959717 1.52D-01 -2.47D-03 4 1 1 0 Virial theorem: -V/T = 1.966646 @ MULPOP Li -0.55; F 0.55; 9 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 10 -104.732750781 2.72D-02 -1.79D-03 4 1 1 0 Virial theorem: -V/T = 1.968535 @ MULPOP Li -0.56; F 0.56; 10 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 11 -104.732806850 7.20D-03 -5.61D-05 4 1 1 0 Virial theorem: -V/T = 1.967744 @ MULPOP Li -0.55; F 0.55; ----------------------------------------------------------------------------- @ 12 -104.732813234 1.39D-03 -6.38D-06 4 1 1 0 Virial theorem: -V/T = 1.967922 @ MULPOP Li -0.55; F 0.55; ----------------------------------------------------------------------------- @ 13 -104.732813850 7.88D-04 -6.16D-07 4 1 1 0 Virial theorem: -V/T = 1.967899 @ MULPOP Li -0.55; F 0.55; ----------------------------------------------------------------------------- @ 14 -104.732813905 1.43D-04 -5.48D-08 4 1 1 0 Virial theorem: -V/T = 1.967903 @ MULPOP Li -0.55; F 0.55; ----------------------------------------------------------------------------- @ 15 -104.732813907 2.22D-05 -1.47D-09 4 1 1 0 Virial theorem: -V/T = 1.967905 @ MULPOP Li -0.55; F 0.55; ----------------------------------------------------------------------------- @ 16 -104.732813907 1.90D-06 -3.83D-11 4 1 1 0 Virial theorem: -V/T = 1.967905 @ MULPOP Li -0.55; F 0.55; ----------------------------------------------------------------------------- @ 17 -104.732813907 3.20D-07 -2.84D-13 4 1 1 0 @ *** DIIS converged in 17 iterations ! @ Converged SCF energy, gradient: -104.732813906701 3.20D-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 -26.99338578 -3.85144523 -1.77124613 -0.24711381 0.02205656 0.09907234 0.16893858 0.26676040 0.32627667 0.47176789 0.61874109 1.56699726 2.24354266 3.39288458 4.76055198 7.57499945 2 B1 -1.32549680 0.03820628 0.18086421 0.33671370 1.30219556 3.15076499 3 B2 -1.32549680 0.03820628 0.18086421 0.33671370 1.30219556 3.15076499 4 A2 0.32627667 3.39288458 E(LUMO) : 0.02205656 au (symmetry 1) - E(HOMO) : -0.24711381 au (symmetry 1) ------------------------------------------ gap : 0.26917037 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.046 0.011 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -104.732813906701 @ Nuclear repulsion: 22.500000000000 @ Electronic energy: -127.232813906701 @ Final gradient norm: 0.000000319917 Date and time (Linux) : Wed Oct 9 16:43:50 2019 Host name : nazare077.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 -0.0024 -0.8955 0.4017 0.4181 0.0950 -0.3302 -0.2140 2 Li :s -0.0066 -0.1310 0.0164 0.9545 0.5242 -0.6536 0.7035 3 Li :s 0.0004 0.0169 0.0029 0.2799 -0.7690 1.4583 -0.8398 4 Li :pz -0.0000 -0.0168 -0.0140 -0.3208 -0.1367 0.6595 0.7788 5 Li :pz 0.0000 0.0127 0.0067 0.1588 -0.8181 -0.7833 -0.2337 6 Li :dxx 0.0013 0.0210 -0.0082 -0.0860 0.0308 -0.0867 0.2037 7 Li :dyy 0.0013 0.0210 -0.0082 -0.0860 0.0308 -0.0867 0.2037 8 Li :dzz 0.0015 0.0392 0.0005 -0.0630 -0.0302 -0.1197 -0.0329 9 F :s -1.0011 -0.0093 -0.0352 -0.0688 -0.0027 0.0491 0.0311 10 F :s -0.0072 -0.4787 -1.0257 -0.4670 0.0520 0.2377 0.1336 11 F :s 0.0053 0.3802 0.0569 0.2522 0.1473 -0.4762 -0.2972 12 F :pz 0.0059 0.3188 -0.3530 0.3682 0.0320 -0.3132 -0.6964 13 F :pz -0.0048 -0.2507 0.0728 -0.2549 -0.0878 0.2026 -0.1015 14 F :dxx 0.0008 0.0032 -0.0130 -0.0101 0.0008 0.0133 0.0223 15 F :dyy 0.0008 0.0032 -0.0130 -0.0101 0.0008 0.0133 0.0223 16 F :dzz 0.0005 -0.0336 0.0116 -0.0175 -0.0058 0.0072 -0.0072 Orbital 8 9 10 11 12 13 14 1 Li :s 0.6047 -0.0000 -0.6177 1.1925 -0.9384 2.7377 -0.0000 2 Li :s 0.5856 -0.0000 0.1790 3.8421 -2.3902 6.7116 -0.0000 3 Li :s -0.7550 0.0000 0.0272 0.3266 -0.1309 -0.4805 0.0000 4 Li :pz 1.1576 -0.0000 -0.2104 0.8061 0.7564 0.6698 0.0000 5 Li :pz -0.6521 0.0000 0.1873 -0.3238 -0.2158 -0.2589 -0.0000 6 Li :dxx -0.0942 -0.4987 -0.2383 -1.1321 0.5407 -1.3232 0.0539 7 Li :dyy -0.0942 0.4987 -0.2383 -1.1321 0.5407 -1.3232 -0.0539 8 Li :dzz 0.5616 -0.0000 0.4459 -0.8803 0.9533 -1.3644 0.0000 9 F :s -0.0487 -0.0000 0.1244 -0.0676 0.2457 0.7228 0.0000 10 F :s -0.4752 -0.0000 0.6902 -0.4160 1.1163 2.7178 0.0000 11 F :s -0.3776 0.0000 -0.5688 -0.3563 -1.3735 -5.1404 -0.0000 12 F :pz 0.3079 -0.0000 -0.9039 0.2766 1.1584 -0.2966 0.0000 13 F :pz -0.3393 0.0000 0.0180 -0.5645 -2.1479 1.0207 -0.0000 14 F :dxx -0.0150 -0.0134 0.0377 0.0004 0.0784 0.0264 -0.5015 15 F :dyy -0.0150 0.0134 0.0377 0.0004 0.0784 0.0264 0.5015 16 F :dzz 0.0150 -0.0000 0.0038 -0.0228 0.0067 0.2839 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.0009 -0.0875 1.5115 0.2354 -0.9414 0.1403 2 Li :px 0.0027 -0.9497 -0.9404 -0.1287 0.3354 -0.0771 3 Li :dxz 0.0272 -0.0433 0.0945 1.0997 -0.4206 -0.0610 4 F :px -1.0991 0.1237 -0.3024 -0.1036 -1.2648 0.1243 5 F :px 0.1225 -0.0087 -0.2207 -0.2718 2.2153 -0.1190 6 F :dxz 0.0625 -0.0053 0.0103 0.0337 0.0203 1.0022 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.0009 -0.0875 1.5115 0.2354 -0.9414 0.1403 2 Li :py 0.0027 -0.9497 -0.9404 -0.1287 0.3354 -0.0771 3 Li :dyz 0.0272 -0.0433 0.0945 1.0997 -0.4206 -0.0610 4 F :py -1.0991 0.1237 -0.3024 -0.1036 -1.2648 0.1243 5 F :py 0.1225 -0.0087 -0.2207 -0.2718 2.2153 -0.1190 6 F :dyz 0.0625 -0.0053 0.0103 0.0337 0.0203 1.0022 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9975 -0.1078 2 F :dxy -0.0267 1.0029 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:43:50 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 -26.9934 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.8514 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 : -104.8893707460258327 Iter. 1: Coupled cluster CC2 energy : -104.8893276168556099 Iter. 2: Coupled cluster CC2 energy : -104.8949429879802153 Iter. 3: Coupled cluster CC2 energy : -104.9006938642707070 Iter. 4: Coupled cluster CC2 energy : -104.9051407046757873 Iter. 5: Coupled cluster CC2 energy : -104.9047109595798020 Iter. 6: Coupled cluster CC2 energy : -104.9048019077418985 Iter. 7: Coupled cluster CC2 energy : -104.9049014907477897 Iter. 8: Coupled cluster CC2 energy : -104.9048828777364406 Iter. 9: Coupled cluster CC2 energy : -104.9048791182896849 Iter. 10: Coupled cluster CC2 energy : -104.9048824753189137 Iter. 11: Coupled cluster CC2 energy : -104.9048829906056568 Iter. 12: Coupled cluster CC2 energy : -104.9048880394144732 Iter. 13: Coupled cluster CC2 energy : -104.9048889702673790 Iter. 14: Coupled cluster CC2 energy : -104.9048890340786215 Iter. 15: Coupled cluster CC2 energy : -104.9048890365513529 CC2 energy converged to within 0.10D-07 is -104.904889036551 Final 2-norm of the CC vector function: 1.17209584D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.7328139067 Total MP2 energy: -104.8893707460 Total CC2 energy: -104.9048890366 +--------------------------------------------+ ! 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. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1061811664 2.8893365135 2 0.1480893047 4.0297149685 3 0.2260646917 6.1515331813 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.798707870198882 @@ 1 2 -104.756799731817850 @@ 1 3 -104.678824344880994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7716 % Double Excitation Contribution : 8.2284 % ||T1||/||T2|| : 3.3396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.291652 | | 1 1 | 3 2 | 15 | | 0.823269 | | 1 1 | 4 2 | 16 | | -0.233254 | | 1 1 | 6 2 | 18 | | 0.255409 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.074921 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.077328 | | 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.158676 | | 1 1 1 1 | 6 4 2 2 | 18 16 | 169 | -0.096800 | | 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | 0.100344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.191595 Printed all double excitations greater than 0.057370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0753 % Double Excitation Contribution : 3.9247 % ||T1||/||T2|| : 4.9477 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 | | 0.970488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.122640 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.107035 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.049434 | | 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | -0.047803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196036 Printed all double excitations greater than 0.039622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6724 % Double Excitation Contribution : 2.3276 % ||T1||/||T2|| : 6.4779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.942928 | | 1 1 | 3 2 | 15 | | -0.284058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.038898 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.101513 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.039020 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.050916 | | 1 1 1 1 | 7 2 2 2 | 19 14 | 185 | 0.031739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030513 -------------------------- 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. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0769372518 2.0935691185 2 0.1154172283 3.1406625434 3 0.2063292204 5.6145036913 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.827951784762021 @@ 1 2 -104.789471808262093 @@ 1 3 -104.698559816105686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4874 % Double Excitation Contribution (+/-): 0.1680 % / 0.3445 % ||T1||/||T2|| : 13.9317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.409050 | | 1 1 | 3 2 | 15 | | 0.834260 | | 1 1 | 4 2 | 16 | | -0.247767 | | 1 1 | 6 2 | 18 | | 0.256216 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.014570 | | 2 1 2 1 | 4 6 1 2 | 28 18 | (+) 396 | -0.014440 | | 2 1 2 1 | 4 6 1 2 | 28 18 | (-) 396 | -0.016360 | | 3 1 3 1 | 4 6 1 2 | 33 18 | (+) 546 | -0.014440 | | 3 1 3 1 | 4 6 1 2 | 33 18 | (-) 546 | -0.016360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6764 % Double Excitation Contribution (+/-): 0.0324 % / 0.2911 % ||T1||/||T2|| : 17.5511 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 | | 0.956260 | | 1 1 | 2 2 | 14 | | -0.209911 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.033611 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.019346 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.014031 | | 1 1 1 1 | 7 1 2 2 | 19 13 | (-) 184 | 0.017483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199676 Printed all double excitations greater than 0.011377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4740 % Double Excitation Contribution (+/-): 0.0283 % / 0.4977 % ||T1||/||T2|| : 13.7513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.874439 | | 1 1 | 3 2 | 15 | | -0.443773 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.039724 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.030438 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.016283 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.021085 | | 1 1 1 1 | 7 2 2 2 | 19 14 | (-) 185 | 0.027318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014506 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.207 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1569385050 4.2705139573 2 0.2733919321 7.4393729042 3 0.3883472606 10.5674665155 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.747950531536446 @@ 2 2 -104.631497104454141 @@ 2 3 -104.516541775934286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5145 % Double Excitation Contribution : 4.4855 % ||T1||/||T2|| : 4.6146 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 | | 0.962218 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.102746 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.126140 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.072970 | | 1 1 2 1 | 11 8 1 1 | 21 8 | 189 | 0.047586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5214 % Double Excitation Contribution : 3.4786 % ||T1||/||T2|| : 5.2676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 7 | | 0.967968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.045319 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.089409 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.045943 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.065077 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.066098 | | 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.039646 | | 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | 0.045943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196491 Printed all double excitations greater than 0.037302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6782 % Double Excitation Contribution : 5.3218 % ||T1||/||T2|| : 4.2179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 8 | | 0.971258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.109222 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.131624 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.047381 | | 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | -0.055840 | | 1 1 2 1 | 3 11 1 1 | 13 11 | 253 | -0.048614 | | 1 1 2 1 | 6 11 1 1 | 16 11 | 256 | -0.047175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.194605 Printed all double excitations greater than 0.046138 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1185008062 3.2245709660 2 0.2355763880 6.4103596036 3 0.3619573659 9.8493609524 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.786388230376289 @@ 2 2 -104.669312648592211 @@ 2 3 -104.542931670603807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6226 % Double Excitation Contribution (+/-): 0.0267 % / 0.3507 % ||T1||/||T2|| : 16.2470 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 | | 0.880435 | | 2 1 | 2 2 | 7 | | -0.462549 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.031230 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.030731 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.013927 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.012432 | | 1 1 2 1 | 11 8 1 1 | 21 8 | (-) 189 | -0.014517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199622 Printed all double excitations greater than 0.012287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3616 % Double Excitation Contribution (+/-): 0.0255 % / 0.6129 % ||T1||/||T2|| : 12.4753 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 | | 0.460720 | | 2 1 | 2 2 | 7 | | 0.865388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.030708 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.034015 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.028931 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.031045 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.026447 | | 1 1 2 1 | 11 8 1 1 | 21 8 | (-) 189 | -0.016580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6361 % Double Excitation Contribution (+/-): 0.0271 % / 0.3369 % ||T1||/||T2|| : 16.5460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 8 | | -0.980756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.012575 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.012460 | | 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | 0.028464 | | 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | -0.027190 | | 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | -0.020006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199636 Printed all double excitations greater than 0.012066 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.207 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1569385050 4.2705139573 2 0.2733919321 7.4393729042 3 0.3883472606 10.5674665155 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.747950531536446 @@ 3 2 -104.631497104454141 @@ 3 3 -104.516541775934286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5145 % Double Excitation Contribution : 4.4855 % ||T1||/||T2|| : 4.6146 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 | | 0.962218 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.102746 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.126140 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.072970 | | 1 1 3 1 | 9 8 1 1 | 21 8 | 189 | 0.047586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5214 % Double Excitation Contribution : 3.4786 % ||T1||/||T2|| : 5.2676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 7 | | 0.967968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.045319 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.089409 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.045943 | | 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.039646 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.065077 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.066098 | | 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | 0.045943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196491 Printed all double excitations greater than 0.037302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6782 % Double Excitation Contribution : 5.3218 % ||T1||/||T2|| : 4.2179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 8 | | 0.971258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.109222 | | 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | -0.055840 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.131624 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.047381 | | 1 1 3 1 | 1 11 1 1 | 13 11 | 253 | -0.048614 | | 1 1 3 1 | 4 11 1 1 | 16 11 | 256 | -0.047175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.194605 Printed all double excitations greater than 0.046138 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1185008062 3.2245709660 2 0.2355763880 6.4103596036 3 0.3619573659 9.8493609524 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.786388230376289 @@ 3 2 -104.669312648592211 @@ 3 3 -104.542931670603807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6226 % Double Excitation Contribution (+/-): 0.0267 % / 0.3507 % ||T1||/||T2|| : 16.2470 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 | | 0.880435 | | 3 1 | 2 2 | 7 | | -0.462549 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.031230 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.030731 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.013927 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.012432 | | 1 1 3 1 | 9 8 1 1 | 21 8 | (-) 189 | -0.014517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199622 Printed all double excitations greater than 0.012287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3616 % Double Excitation Contribution (+/-): 0.0255 % / 0.6129 % ||T1||/||T2|| : 12.4753 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 | | 0.460720 | | 3 1 | 2 2 | 7 | | 0.865388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.030708 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.034015 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.028931 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.031045 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.026447 | | 1 1 3 1 | 9 8 1 1 | 21 8 | (-) 189 | -0.016580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6361 % Double Excitation Contribution (+/-): 0.0271 % / 0.3369 % ||T1||/||T2|| : 16.5460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 8 | | -0.980756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.012575 | | 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | 0.028464 | | 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | -0.027190 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.012460 | | 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | -0.020006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199636 Printed all double excitations greater than 0.012066 ******************************************************************************* -------------------------- 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.140 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.164 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3602804419 9.8037295290 2 0.5733438356 15.6014793943 3 0.7132862666 19.4095066513 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.544608594608647 @@ 4 2 -104.331545200972812 @@ 4 3 -104.191602769982353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5161 % Double Excitation Contribution : 5.4839 % ||T1||/||T2|| : 4.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.972124 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.108722 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.084599 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.084599 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | 0.098170 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.062250 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.090159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.194439 Printed all double excitations greater than 0.046835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3267 % Double Excitation Contribution : 98.6733 % ||T1||/||T2|| : 0.1160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | -0.114595 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.992199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9988 Printed all single excitations greater than 0.023036 Printed all double excitations greater than 0.198669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0484 % Double Excitation Contribution : 99.9516 % ||T1||/||T2|| : 0.0220 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 | | -0.014820 | | 2 3 | 2 1 | 11 | | -0.004711 | | 3 2 | 1 1 | 5 | | 0.014822 | | 3 2 | 2 1 | 6 | | 0.004717 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.706927 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.706915 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004401 Printed all double excitations greater than 0.199952 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3444641540 9.3733464403 2 0.5706310771 15.5276614812 3 0.7132853097 19.4094806135 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.560424882580804 @@ 4 2 -104.334257959446404 @@ 4 3 -104.191603726855448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7459 % Double Excitation Contribution (+/-): 0.0210 % / 0.2331 % ||T1||/||T2|| : 19.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.998604 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 2 1 | 3 7 | (-) 663 | -0.010579 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.023130 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.026088 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.019108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.199746 Printed all double excitations greater than 0.010082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0533 % Double Excitation Contribution (+/-): 0.0006 % / 99.9461 % ||T1||/||T2|| : 0.0231 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 | | 0.016228 | | 3 2 | 1 1 | 5 | | -0.016229 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.999726 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004618 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2546 % Double Excitation Contribution (+/-): 0.0031 % / 99.7422 % ||T1||/||T2|| : 0.0505 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 | | -0.045474 | | 3 2 | 2 1 | 6 | | -0.020030 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.998686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.010092 Printed all double excitations greater than 0.199745 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 : -104.9048890365513529 Iter. 1: Coupled cluster CCSD energy : -104.9127174295560678 Iter. 2: Coupled cluster CCSD energy : -104.9160538849806983 Iter. 3: Coupled cluster CCSD energy : -104.9167811031561968 Iter. 4: Coupled cluster CCSD energy : -104.9161940792112233 Iter. 5: Coupled cluster CCSD energy : -104.9157595901642424 Iter. 6: Coupled cluster CCSD energy : -104.9155829788367669 Iter. 7: Coupled cluster CCSD energy : -104.9155389374883782 Iter. 8: Coupled cluster CCSD energy : -104.9155335482310392 Iter. 9: Coupled cluster CCSD energy : -104.9155348393865665 Iter. 10: Coupled cluster CCSD energy : -104.9155346918247886 Iter. 11: Coupled cluster CCSD energy : -104.9155350001459226 Iter. 12: Coupled cluster CCSD energy : -104.9155348140787680 Iter. 13: Coupled cluster CCSD energy : -104.9155347405989858 Iter. 14: Coupled cluster CCSD energy : -104.9155345574852163 Iter. 15: Coupled cluster CCSD energy : -104.9155344929652642 Iter. 16: Coupled cluster CCSD energy : -104.9155344996097909 CCSD energy converged to within 0.10D-07 is -104.915534499610 Final 2-norm of the CC vector function: 1.48210319D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.7328139067 Total RSTAR energy: -104.9048890366 Total CCSD energy: -104.9155344996 +--------------------------------------------+ ! 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 0.1112043491 3.0260242695 2 0.1430984901 3.8939079929 3 0.2213019834 6.0219332980 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.804330150498203 @@ 1 2 -104.772436009550290 @@ 1 3 -104.694232516162216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8034 % Double Excitation Contribution : 9.1966 % ||T1||/||T2|| : 3.1422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.283271 | | 1 1 | 3 2 | 15 | | 0.824349 | | 1 1 | 4 2 | 16 | | -0.234930 | | 1 1 | 6 2 | 18 | | 0.242675 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.099563 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.072874 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.074458 | | 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.145165 | | 1 1 1 1 | 6 4 2 2 | 18 16 | 169 | -0.085241 | | 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | 0.084159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.190582 Printed all double excitations greater than 0.060652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0042 % Double Excitation Contribution : 6.9958 % ||T1||/||T2|| : 3.6461 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 | | 0.951702 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.153577 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.153960 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.080323 | | 1 1 1 1 | 7 1 2 2 | 19 13 | 184 | 0.056284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.192877 Printed all double excitations greater than 0.052899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4689 % Double Excitation Contribution : 6.5311 % ||T1||/||T2|| : 3.7830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.923165 | | 1 1 | 3 2 | 15 | | -0.274405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.051490 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.163486 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.101348 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.058249 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.072413 | | 1 1 1 1 | 7 2 2 2 | 19 14 | 185 | 0.058249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.193359 Printed all double excitations greater than 0.051112 -------------------------- 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 0.0711638485 1.9364668225 2 0.1156035900 3.1457337034 3 0.2048731324 5.5748815206 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.844370651143905 @@ 1 2 -104.799930909613352 @@ 1 3 -104.710661367189246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9040 % Double Excitation Contribution (+/-): 0.2041 % / 0.8919 % ||T1||/||T2|| : 9.4997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.399428 | | 1 1 | 3 2 | 15 | | 0.828613 | | 1 1 | 4 2 | 16 | | -0.254495 | | 1 1 | 6 2 | 18 | | 0.272995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.042714 | | 1 1 1 1 | 6 3 2 2 | 18 15 | (-) 168 | 0.035958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4110 % Double Excitation Contribution (+/-): 0.0299 % / 0.5591 % ||T1||/||T2|| : 12.9917 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 | | 0.956356 | | 1 1 | 2 2 | 14 | | -0.199658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.046329 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.028578 | | 1 1 1 1 | 7 1 2 2 | 19 13 | (-) 184 | 0.022513 | | 1 1 1 1 | 6 4 2 2 | 18 16 | (-) 169 | -0.018501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7338 % Double Excitation Contribution (+/-): 0.0183 % / 1.2479 % ||T1||/||T2|| : 8.8303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.875989 | | 1 1 | 3 2 | 15 | | -0.435686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.060484 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.065644 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.024416 | | 1 1 1 1 | 7 2 2 2 | 19 14 | (-) 185 | 0.036088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022505 ******************************************************************************* -------------------------- 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 0.1512094195 4.1146176093 2 0.2667733957 7.2592733672 3 0.3056062376 8.3159687471 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.764325080142370 @@ 2 2 -104.648761103918133 @@ 2 3 -104.609928262055334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1523 % Double Excitation Contribution : 9.8477 % ||T1||/||T2|| : 3.0257 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 | | 0.931358 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.129672 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.181223 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.155554 | | 1 1 2 1 | 11 8 1 1 | 21 8 | 189 | 0.063457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.189897 Printed all double excitations greater than 0.062762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5242 % Double Excitation Contribution : 10.4758 % ||T1||/||T2|| : 2.9233 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 | | 0.193821 | | 2 1 | 2 2 | 7 | | 0.924920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.190420 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.106519 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.079379 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.115747 | | 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.068973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.189234 Printed all double excitations greater than 0.064733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2199 % Double Excitation Contribution : 94.7801 % ||T1||/||T2|| : 0.2347 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 | | 0.140864 | | 2 1 | 2 2 | 7 | | -0.164039 | | 2 1 | 3 2 | 8 | | -0.072143 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.220416 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.784825 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.300803 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.293915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.045694 Printed all double excitations greater than 0.194710 ******************************************************************************* -------------------------- 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 0.1177390298 3.2038419764 2 0.2306304568 6.2757739700 3 0.2902425512 7.8979015757 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.797795469809941 @@ 2 2 -104.684904042826474 @@ 2 3 -104.625291948374937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2339 % Double Excitation Contribution (+/-): 0.0234 % / 0.7428 % ||T1||/||T2|| : 11.3808 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 | | 0.877253 | | 2 1 | 2 2 | 7 | | -0.465010 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.047379 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.044825 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.018773 | | 1 1 2 1 | 11 8 1 1 | 21 8 | (-) 189 | -0.020860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6627 % Double Excitation Contribution (+/-): 0.0163 % / 3.3210 % ||T1||/||T2|| : 5.3818 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 | | 0.433243 | | 2 1 | 2 2 | 7 | | 0.866923 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.054030 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.041090 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.071772 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.128423 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.042512 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.036714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196634 Printed all double excitations greater than 0.036537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3422 % Double Excitation Contribution (+/-): 0.1718 % / 77.4860 % ||T1||/||T2|| : 0.5364 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 | | 0.311801 | | 2 1 | 2 2 | 7 | | 0.281644 | | 2 1 | 3 2 | 8 | | -0.213687 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.270581 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.240006 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.693368 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.242743 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.211934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.094535 Printed all double excitations greater than 0.176247 ******************************************************************************* -------------------------- 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 0.1512094195 4.1146176093 2 0.2667733957 7.2592733672 3 0.3056062376 8.3159687471 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.764325080142370 @@ 3 2 -104.648761103918133 @@ 3 3 -104.609928262055334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1523 % Double Excitation Contribution : 9.8477 % ||T1||/||T2|| : 3.0257 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 | | 0.931358 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.129672 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.181223 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.155554 | | 1 1 3 1 | 9 8 1 1 | 21 8 | 189 | 0.063457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.189897 Printed all double excitations greater than 0.062762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5242 % Double Excitation Contribution : 10.4758 % ||T1||/||T2|| : 2.9233 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 | | 0.193821 | | 3 1 | 2 2 | 7 | | 0.924920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.190420 | | 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.068973 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.106519 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.079379 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.115747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.189234 Printed all double excitations greater than 0.064733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2199 % Double Excitation Contribution : 94.7801 % ||T1||/||T2|| : 0.2347 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 | | 0.140864 | | 3 1 | 2 2 | 7 | | -0.164039 | | 3 1 | 3 2 | 8 | | -0.072143 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.220416 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.784825 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.300803 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.293915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.045694 Printed all double excitations greater than 0.194710 ******************************************************************************* -------------------------- 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 0.1177390298 3.2038419764 2 0.2306304568 6.2757739700 3 0.2902425512 7.8979015757 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.797795469809941 @@ 3 2 -104.684904042826474 @@ 3 3 -104.625291948374937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2339 % Double Excitation Contribution (+/-): 0.0234 % / 0.7428 % ||T1||/||T2|| : 11.3808 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 | | 0.877253 | | 3 1 | 2 2 | 7 | | -0.465010 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.047379 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.044825 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.018773 | | 1 1 3 1 | 9 8 1 1 | 21 8 | (-) 189 | -0.020860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6627 % Double Excitation Contribution (+/-): 0.0163 % / 3.3210 % ||T1||/||T2|| : 5.3818 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 | | 0.433243 | | 3 1 | 2 2 | 7 | | 0.866923 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.054030 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.041090 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.071772 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.128423 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.042512 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.036714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196634 Printed all double excitations greater than 0.036537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3422 % Double Excitation Contribution (+/-): 0.1718 % / 77.4860 % ||T1||/||T2|| : 0.5364 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 | | 0.311801 | | 3 1 | 2 2 | 7 | | 0.281644 | | 3 1 | 3 2 | 8 | | -0.213687 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.270581 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.240006 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.693368 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.242743 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.211934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.094535 Printed all double excitations greater than 0.176247 ******************************************************************************* -------------------------- 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 0.3126361514 8.5072624345 2 0.3963129609 10.7842242459 3 0.4444596013 12.0943609779 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.602898348180901 @@ 4 2 -104.519221538729056 @@ 4 3 -104.471074898268725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.4328 % Double Excitation Contribution : 50.5672 % ||T1||/||T2|| : 0.9887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.703023 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.400226 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.347461 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.347461 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | 0.272320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.140617 Printed all double excitations greater than 0.142221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.6495 % Double Excitation Contribution : 64.3505 % ||T1||/||T2|| : 0.7443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | -0.596884 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.546924 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.286806 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.286806 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.211733 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.314128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.119414 Printed all double excitations greater than 0.160438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0083 % Double Excitation Contribution : 99.9917 % ||T1||/||T2|| : 0.0091 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 | | -0.005890 | | 2 3 | 2 1 | 11 | | -0.002330 | | 3 2 | 1 1 | 5 | | 0.005890 | | 3 2 | 2 1 | 6 | | 0.002330 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.675706 | | 3 2 1 1 | 3 1 2 2 | 8 6 | 128 | 0.202610 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.675706 | | 3 2 1 1 | 1 3 2 2 | 6 8 | 174 | -0.202610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 ******************************************************************************* -------------------------- 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 0.3428128327 9.3284117029 2 0.3432838242 9.3412280337 3 0.4484035412 12.2016810409 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.572721666904073 @@ 4 2 -104.572250675399005 @@ 4 3 -104.467130958400901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0489 % Double Excitation Contribution (+/-): 0.1066 % / 99.8446 % ||T1||/||T2|| : 0.0221 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 | | 0.013033 | | 2 3 | 2 1 | 11 | | -0.008546 | | 3 2 | 1 1 | 5 | | -0.013041 | | 3 2 | 2 1 | 6 | | 0.008541 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.654662 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.480028 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.480033 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.263157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.004421 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1169 % Double Excitation Contribution (+/-): 0.0190 % / 0.8641 % ||T1||/||T2|| : 10.5943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.995446 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.051235 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.051574 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.039834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9989 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9584 % Double Excitation Contribution (+/-): 0.0770 % / 98.9646 % ||T1||/||T2|| : 0.0984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.096205 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.665076 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.665062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.019580 Printed all double excitations greater than 0.199039 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 : -104.9155344996097909 Iter. 1: Coupled cluster CC3 energy : -104.9192082878777654 Iter. 2: Coupled cluster CC3 energy : -104.9187273834492942 Iter. 3: Coupled cluster CC3 energy : -104.9191414670405464 Iter. 4: Coupled cluster CC3 energy : -104.9192039497659721 Iter. 5: Coupled cluster CC3 energy : -104.9191870600119216 Iter. 6: Coupled cluster CC3 energy : -104.9191894968826091 Iter. 7: Coupled cluster CC3 energy : -104.9191936338198303 Iter. 8: Coupled cluster CC3 energy : -104.9191963537571866 Iter. 9: Coupled cluster CC3 energy : -104.9191963281762838 Iter. 10: Coupled cluster CC3 energy : -104.9191973815836008 Iter. 11: Coupled cluster CC3 energy : -104.9191982957013920 Iter. 12: Coupled cluster CC3 energy : -104.9191985826195577 Iter. 13: Coupled cluster CC3 energy : -104.9191986621456607 Iter. 14: Coupled cluster CC3 energy : -104.9191986874051707 Iter. 15: Coupled cluster CC3 energy : -104.9191986917372219 CC3 energy converged to within 0.10D-07 is -104.919198691737 Final 2-norm of the CC vector function: 7.87850148D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.7328139067 Total RSTAR energy: -104.9155344996 Total CC3 energy: -104.9191986917 +--------------------------------------------+ ! 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= 0.221302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1111580892 3.0247654738 2 0.1400479482 3.8108985276 3 0.2121438882 5.7727288500 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.808040602515817 @@ 1 2 -104.779150743489581 @@ 1 3 -104.707054803524485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2597 % Double Excitation Contribution : 14.7403 % ||T1||/||T2|| : 2.4050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.274345 | | 1 1 | 3 2 | 15 | | 0.810924 | | 1 1 | 4 2 | 16 | | -0.219540 | | 1 1 | 6 2 | 18 | | 0.247024 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.142357 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.079892 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.094586 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.107605 | | 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.184715 | | 1 1 1 1 | 6 4 2 2 | 18 16 | 169 | -0.096684 | | 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | 0.097205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.184672 Printed all double excitations greater than 0.076786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2080 % Double Excitation Contribution : 8.7920 % ||T1||/||T2|| : 3.2209 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 | | 0.944661 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.157574 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.174625 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.121201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.191006 Printed all double excitations greater than 0.059303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9935 % Double Excitation Contribution : 13.0065 % ||T1||/||T2|| : 2.5862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.893778 | | 1 1 | 3 2 | 15 | | -0.253398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.200145 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.206788 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.095542 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.123870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.186541 Printed all double excitations greater than 0.072129 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= 0.212144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111165 3.024951 2 0.140061 3.811254 3 0.212178 5.773646 Converged root to diff. -0.000034 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.707021094178174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2809 % Double Excitation Contribution : 14.7191 % ||T1||/||T2|| : 2.4071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.274412 | | 1 1 | 3 2 | 15 | | 0.810999 | | 1 1 | 4 2 | 16 | | -0.219584 | | 1 1 | 6 2 | 18 | | 0.247002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.142237 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.079769 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.094502 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.107512 | | 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.184557 | | 1 1 1 1 | 6 4 2 2 | 18 16 | 169 | -0.096645 | | 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | 0.097143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.184695 Printed all double excitations greater than 0.076731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2076 % Double Excitation Contribution : 8.7924 % ||T1||/||T2|| : 3.2208 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 | | 0.944659 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.157573 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.174632 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.121214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.191005 Printed all double excitations greater than 0.059304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9954 % Double Excitation Contribution : 13.0046 % ||T1||/||T2|| : 2.5864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.893787 | | 1 1 | 3 2 | 15 | | -0.253406 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.200140 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.206756 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.095529 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.123853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.186543 Printed all double excitations greater than 0.072124 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= 0.140061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111206 3.026064 2 0.140203 3.815105 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= 0.140203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111205 3.026051 2 0.140202 3.815100 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.778996338114325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4714 % Double Excitation Contribution : 14.5286 % ||T1||/||T2|| : 2.4255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.274761 | | 1 1 | 3 2 | 15 | | 0.811760 | | 1 1 | 4 2 | 16 | | -0.220055 | | 1 1 | 6 2 | 18 | | 0.246829 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.140921 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.078370 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.093897 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.106455 | | 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.183512 | | 1 1 1 1 | 6 4 2 2 | 18 16 | 169 | -0.096426 | | 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | 0.096973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.184901 Printed all double excitations greater than 0.076233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2644 % Double Excitation Contribution : 8.7356 % ||T1||/||T2|| : 3.2323 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 | | 0.944937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.157344 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.174162 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.120153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.191065 Printed all double excitations greater than 0.059112 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111223 3.026529 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.807975810857840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5436 % Double Excitation Contribution : 14.4564 % ||T1||/||T2|| : 2.4326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.275017 | | 1 1 | 3 2 | 15 | | 0.812055 | | 1 1 | 4 2 | 16 | | -0.220148 | | 1 1 | 6 2 | 18 | | 0.246773 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.140478 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.077750 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.093629 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.106052 | | 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.183145 | | 1 1 1 1 | 6 4 2 2 | 18 16 | 169 | -0.096319 | | 1 1 1 1 | 6 6 2 2 | 18 18 | 171 | 0.096915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.184980 Printed all double excitations greater than 0.076043 -------------------------- 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= 0.204873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0718577519 1.9553488955 2 0.1151958655 3.1346389564 3 0.2003627602 5.4521480490 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.847340939835775 @@ 1 2 -104.804002826203714 @@ 1 3 -104.718835931542898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6338 % Double Excitation Contribution (+/-): 0.2117 % / 1.1545 % ||T1||/||T2|| : 8.4967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.395492 | | 1 1 | 3 2 | 15 | | 0.820367 | | 1 1 | 4 2 | 16 | | -0.263360 | | 1 1 | 6 2 | 18 | | 0.281591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.024336 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.055588 | | 1 1 1 1 | 6 3 2 2 | 18 15 | (-) 168 | 0.041202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1981 % Double Excitation Contribution (+/-): 0.0304 % / 0.7715 % ||T1||/||T2|| : 11.1219 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 | | 0.955278 | | 1 1 | 2 2 | 14 | | -0.199843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.054790 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.042669 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.019722 | | 1 1 1 1 | 7 1 2 2 | 19 13 | (-) 184 | 0.023484 | | 1 1 1 1 | 6 4 2 2 | 18 16 | (-) 169 | -0.020302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7987 % Double Excitation Contribution (+/-): 0.0168 % / 2.1844 % ||T1||/||T2|| : 6.6654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.870410 | | 1 1 | 3 2 | 15 | | -0.442266 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.064128 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.103205 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.030963 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.041467 | | 1 1 1 1 | 7 2 2 2 | 19 14 | (-) 185 | 0.036268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029673 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= 0.200363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.071859 1.955390 2 0.115198 3.134706 3 0.200369 5.452328 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.718829336079835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6338 % Double Excitation Contribution (+/-): 0.2117 % / 1.1545 % ||T1||/||T2|| : 8.4969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.395495 | | 1 1 | 3 2 | 15 | | 0.820376 | | 1 1 | 4 2 | 16 | | -0.263351 | | 1 1 | 6 2 | 18 | | 0.281585 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.024332 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.055585 | | 1 1 1 1 | 6 3 2 2 | 18 15 | (-) 168 | 0.041202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1981 % Double Excitation Contribution (+/-): 0.0304 % / 0.7715 % ||T1||/||T2|| : 11.1220 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 | | 0.955278 | | 1 1 | 2 2 | 14 | | -0.199849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.054790 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.042670 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.019722 | | 1 1 1 1 | 7 1 2 2 | 19 13 | (-) 184 | 0.023484 | | 1 1 1 1 | 6 4 2 2 | 18 16 | (-) 169 | -0.020302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7987 % Double Excitation Contribution (+/-): 0.0168 % / 2.1845 % ||T1||/||T2|| : 6.6654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.870408 | | 1 1 | 3 2 | 15 | | -0.442264 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.064129 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.103206 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.030963 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.041467 | | 1 1 1 1 | 7 2 2 2 | 19 14 | (-) 185 | 0.036268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029674 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= 0.115198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.071925 1.957189 2 0.115286 3.137100 Converged root to diff. -0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.803912402391504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6428 % Double Excitation Contribution (+/-): 0.2114 % / 1.1458 % ||T1||/||T2|| : 8.5253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.395704 | | 1 1 | 3 2 | 15 | | 0.820652 | | 1 1 | 4 2 | 16 | | -0.263121 | | 1 1 | 6 2 | 18 | | 0.281294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.024096 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.055181 | | 1 1 1 1 | 6 3 2 2 | 18 15 | (-) 168 | 0.041103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2042 % Double Excitation Contribution (+/-): 0.0304 % / 0.7653 % ||T1||/||T2|| : 11.1654 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 | | 0.955345 | | 1 1 | 2 2 | 14 | | -0.199736 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.054585 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.042292 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.019583 | | 1 1 1 1 | 7 1 2 2 | 19 13 | (-) 184 | 0.023468 | | 1 1 1 1 | 6 4 2 2 | 18 16 | (-) 169 | -0.020267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.017841 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.071925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.071938 1.957521 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.847261112020718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6428 % Double Excitation Contribution (+/-): 0.2114 % / 1.1458 % ||T1||/||T2|| : 8.5253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.395704 | | 1 1 | 3 2 | 15 | | 0.820652 | | 1 1 | 4 2 | 16 | | -0.263121 | | 1 1 | 6 2 | 18 | | 0.281294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.024096 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.055181 | | 1 1 1 1 | 6 3 2 2 | 18 15 | (-) 168 | 0.041103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023300 ******************************************************************************* -------------------------- 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= 0.305606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1439715375 3.9176648215 2 0.2574818353 7.0064371474 3 0.2666800992 7.2567346393 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.775227154264883 @@ 2 2 -104.661716856439725 @@ 2 3 -104.652518592580464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4402 % Double Excitation Contribution : 14.5598 % ||T1||/||T2|| : 2.4224 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 | | 0.906112 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.123420 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.208683 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.229980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.184868 Printed all double excitations greater than 0.076315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.7135 % Double Excitation Contribution : 51.2865 % ||T1||/||T2|| : 0.9746 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 | | 0.375472 | | 2 1 | 2 2 | 7 | | 0.584520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.252220 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.214092 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.521601 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.192453 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.208753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.139590 Printed all double excitations greater than 0.143229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.2935 % Double Excitation Contribution : 57.7065 % ||T1||/||T2|| : 0.8561 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 | | 0.169281 | | 2 1 | 2 2 | 7 | | -0.623423 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.195693 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.581799 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.231418 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.287234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.130067 Printed all double excitations greater than 0.151930 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= 0.266680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144114 3.921539 2 0.257738 7.013402 3 0.266998 7.265382 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= 0.266998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144113 3.921509 2 0.257736 7.013350 3 0.266995 7.265314 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.652203294153821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5114 % Double Excitation Contribution : 14.4886 % ||T1||/||T2|| : 2.4294 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 | | 0.906496 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.123503 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.208386 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.228998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.184945 Printed all double excitations greater than 0.076128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.0622 % Double Excitation Contribution : 49.9378 % ||T1||/||T2|| : 1.0012 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 | | 0.371319 | | 2 1 | 2 2 | 7 | | 0.598653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.253572 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.212114 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.512463 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.188683 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.203629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.141509 Printed all double excitations greater than 0.141333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1018 % Double Excitation Contribution : 58.8982 % ||T1||/||T2|| : 0.8354 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 | | 0.172799 | | 2 1 | 2 2 | 7 | | -0.612740 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.196343 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.589356 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.234128 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.289568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.128221 Printed all double excitations greater than 0.153490 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= 0.257736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144146 3.922404 2 0.257796 7.014986 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.661402677486095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5259 % Double Excitation Contribution : 14.4741 % ||T1||/||T2|| : 2.4308 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 | | 0.906574 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.123576 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.208329 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.228765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.184960 Printed all double excitations greater than 0.076090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.3691 % Double Excitation Contribution : 49.6309 % ||T1||/||T2|| : 1.0074 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 | | 0.370388 | | 2 1 | 2 2 | 7 | | 0.601819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.253785 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.211561 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.510482 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.187859 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.202453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.141942 Printed all double excitations greater than 0.140898 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144534 3.932962 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144533 3.932933 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 -104.774666061567672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7322 % Double Excitation Contribution : 14.2678 % ||T1||/||T2|| : 2.4513 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 | | 0.907684 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.123629 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.207424 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.225981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.185183 Printed all double excitations greater than 0.075545 ******************************************************************************* -------------------------- 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= 0.290243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1174600194 3.1962497171 2 0.2194961308 5.9727935480 3 0.2524877783 6.8705419443 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.801738672340434 @@ 2 2 -104.699702560928756 @@ 2 3 -104.666710913414832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0177 % Double Excitation Contribution (+/-): 0.0234 % / 0.9589 % ||T1||/||T2|| : 10.0399 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 | | 0.883127 | | 2 1 | 2 2 | 7 | | -0.451403 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.049304 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.053819 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.034677 | | 1 1 2 1 | 11 8 1 1 | 21 8 | (-) 189 | -0.021925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2780 % Double Excitation Contribution (+/-): 0.0448 % / 16.6772 % ||T1||/||T2|| : 2.2316 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 | | 0.221360 | | 2 1 | 2 2 | 7 | | 0.874819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.089950 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.131842 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.322695 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.112906 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.120542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.182514 Printed all double excitations greater than 0.081785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8278 % Double Excitation Contribution (+/-): 0.1141 % / 28.0581 % ||T1||/||T2|| : 1.5967 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 | | 0.569367 | | 2 1 | 2 2 | 7 | | 0.592902 | | 2 1 | 3 2 | 8 | | -0.204549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.131920 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.187291 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.106664 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.386886 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.141149 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.150562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.169503 Printed all double excitations greater than 0.106155 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= 0.252488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117494 3.197183 2 0.219744 5.979536 3 0.252797 6.878951 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= 0.252797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117494 3.197175 2 0.219742 5.979484 3 0.252794 6.878886 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.666404282694913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0201 % Double Excitation Contribution (+/-): 0.0234 % / 0.9565 % ||T1||/||T2|| : 10.0524 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 | | 0.883044 | | 2 1 | 2 2 | 7 | | -0.451591 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.049302 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.053731 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.034458 | | 1 1 2 1 | 11 8 1 1 | 21 8 | (-) 189 | -0.021919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5948 % Double Excitation Contribution (+/-): 0.0438 % / 16.3615 % ||T1||/||T2|| : 2.2573 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 | | 0.226330 | | 2 1 | 2 2 | 7 | | 0.875257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.088610 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.130998 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.319598 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.111769 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.119162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.182860 Printed all double excitations greater than 0.081007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2926 % Double Excitation Contribution (+/-): 0.1152 % / 28.5922 % ||T1||/||T2|| : 1.5759 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 | | 0.568039 | | 2 1 | 2 2 | 7 | | 0.589589 | | 2 1 | 3 2 | 8 | | -0.204729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.132311 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.188607 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.108364 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.391168 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.142652 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.151900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.168870 Printed all double excitations greater than 0.107159 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= 0.219742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117524 3.197986 2 0.219966 5.985591 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= 0.219966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117524 3.197982 2 0.219966 5.985572 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.699232975799902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0221 % Double Excitation Contribution (+/-): 0.0235 % / 0.9545 % ||T1||/||T2|| : 10.0626 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 | | 0.882975 | | 2 1 | 2 2 | 7 | | -0.451744 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.049319 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.053659 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.034268 | | 1 1 2 1 | 11 8 1 1 | 21 8 | (-) 189 | -0.021912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8359 % Double Excitation Contribution (+/-): 0.0431 % / 16.1211 % ||T1||/||T2|| : 2.2774 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 | | 0.230262 | | 2 1 | 2 2 | 7 | | 0.875550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.088090 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.130369 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.317117 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.110774 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.117968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.183124 Printed all double excitations greater than 0.080409 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117627 3.200784 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117627 3.200782 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.801572101338579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0333 % Double Excitation Contribution (+/-): 0.0235 % / 0.9432 % ||T1||/||T2|| : 10.1215 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 | | 0.882848 | | 2 1 | 2 2 | 7 | | -0.452117 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.049020 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.053375 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.033814 | | 1 1 2 1 | 11 8 1 1 | 21 8 | (-) 189 | -0.021881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019664 ******************************************************************************* -------------------------- 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= 0.305606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1439715375 3.9176648215 2 0.2574818353 7.0064371474 3 0.2666800992 7.2567346393 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.775227154264883 @@ 3 2 -104.661716856439725 @@ 3 3 -104.652518592580464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4402 % Double Excitation Contribution : 14.5598 % ||T1||/||T2|| : 2.4224 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 | | 0.906112 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.123420 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.208683 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.229980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.184868 Printed all double excitations greater than 0.076315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.7135 % Double Excitation Contribution : 51.2865 % ||T1||/||T2|| : 0.9746 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 | | 0.375472 | | 3 1 | 2 2 | 7 | | 0.584520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.252220 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.214092 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.521601 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.192453 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.208753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.139590 Printed all double excitations greater than 0.143229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.2935 % Double Excitation Contribution : 57.7065 % ||T1||/||T2|| : 0.8561 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 | | 0.169281 | | 3 1 | 2 2 | 7 | | -0.623423 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.195693 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.581799 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.231418 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.287234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.130067 Printed all double excitations greater than 0.151930 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= 0.266680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144114 3.921539 2 0.257738 7.013402 3 0.266998 7.265382 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= 0.266998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144113 3.921509 2 0.257736 7.013350 3 0.266995 7.265314 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.652203294153821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5114 % Double Excitation Contribution : 14.4886 % ||T1||/||T2|| : 2.4294 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 | | 0.906496 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.123503 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.208386 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.228998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.184945 Printed all double excitations greater than 0.076128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.0622 % Double Excitation Contribution : 49.9378 % ||T1||/||T2|| : 1.0012 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 | | 0.371319 | | 3 1 | 2 2 | 7 | | 0.598653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.253572 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.212114 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.512463 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.188683 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.203629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.141509 Printed all double excitations greater than 0.141333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1018 % Double Excitation Contribution : 58.8982 % ||T1||/||T2|| : 0.8354 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 | | 0.172799 | | 3 1 | 2 2 | 7 | | -0.612740 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.196343 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.589356 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.234128 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.289568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.128221 Printed all double excitations greater than 0.153490 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= 0.257736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144146 3.922404 2 0.257796 7.014986 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.661402677486095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5259 % Double Excitation Contribution : 14.4741 % ||T1||/||T2|| : 2.4308 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 | | 0.906574 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.123576 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.208329 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.228765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.184960 Printed all double excitations greater than 0.076090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.3691 % Double Excitation Contribution : 49.6309 % ||T1||/||T2|| : 1.0074 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 | | 0.370388 | | 3 1 | 2 2 | 7 | | 0.601819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.253785 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.211561 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.510482 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.187859 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.202453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.141942 Printed all double excitations greater than 0.140898 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144534 3.932962 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144533 3.932933 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 -104.774666061567686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7322 % Double Excitation Contribution : 14.2678 % ||T1||/||T2|| : 2.4513 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 | | 0.907684 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.123629 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.207424 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.225981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.185183 Printed all double excitations greater than 0.075545 ******************************************************************************* -------------------------- 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= 0.290243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1174600194 3.1962497171 2 0.2194961308 5.9727935480 3 0.2524877783 6.8705419443 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.801738672340434 @@ 3 2 -104.699702560928756 @@ 3 3 -104.666710913414846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0177 % Double Excitation Contribution (+/-): 0.0234 % / 0.9589 % ||T1||/||T2|| : 10.0399 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 | | 0.883127 | | 3 1 | 2 2 | 7 | | -0.451403 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.049304 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.053819 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.034677 | | 1 1 3 1 | 9 8 1 1 | 21 8 | (-) 189 | -0.021925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2780 % Double Excitation Contribution (+/-): 0.0448 % / 16.6772 % ||T1||/||T2|| : 2.2316 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 | | 0.221360 | | 3 1 | 2 2 | 7 | | 0.874819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.089950 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.131842 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.322695 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.112906 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.120542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.182514 Printed all double excitations greater than 0.081785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8278 % Double Excitation Contribution (+/-): 0.1141 % / 28.0581 % ||T1||/||T2|| : 1.5967 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 | | 0.569367 | | 3 1 | 2 2 | 7 | | 0.592902 | | 3 1 | 3 2 | 8 | | -0.204549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.131920 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.187291 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.106664 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.386886 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.141149 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.150562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.169503 Printed all double excitations greater than 0.106155 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= 0.252488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117494 3.197183 2 0.219744 5.979536 3 0.252797 6.878951 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= 0.252797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117494 3.197175 2 0.219742 5.979484 3 0.252794 6.878886 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.666404282694913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0201 % Double Excitation Contribution (+/-): 0.0234 % / 0.9565 % ||T1||/||T2|| : 10.0524 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 | | 0.883044 | | 3 1 | 2 2 | 7 | | -0.451591 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.049302 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.053731 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.034458 | | 1 1 3 1 | 9 8 1 1 | 21 8 | (-) 189 | -0.021919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5948 % Double Excitation Contribution (+/-): 0.0438 % / 16.3615 % ||T1||/||T2|| : 2.2573 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 | | 0.226330 | | 3 1 | 2 2 | 7 | | 0.875257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.088610 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.130998 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.319598 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.111769 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.119162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.182860 Printed all double excitations greater than 0.081007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2926 % Double Excitation Contribution (+/-): 0.1152 % / 28.5922 % ||T1||/||T2|| : 1.5759 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 | | 0.568039 | | 3 1 | 2 2 | 7 | | 0.589589 | | 3 1 | 3 2 | 8 | | -0.204729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.132311 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.188607 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.108364 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.391168 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.142652 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.151900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.168870 Printed all double excitations greater than 0.107159 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= 0.219742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117524 3.197986 2 0.219966 5.985591 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= 0.219966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117524 3.197982 2 0.219966 5.985572 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.699232975799916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0221 % Double Excitation Contribution (+/-): 0.0235 % / 0.9545 % ||T1||/||T2|| : 10.0626 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 | | 0.882975 | | 3 1 | 2 2 | 7 | | -0.451744 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.049319 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.053659 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.034268 | | 1 1 3 1 | 9 8 1 1 | 21 8 | (-) 189 | -0.021912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8359 % Double Excitation Contribution (+/-): 0.0431 % / 16.1211 % ||T1||/||T2|| : 2.2774 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 | | 0.230262 | | 3 1 | 2 2 | 7 | | 0.875550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.088090 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.130369 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.317117 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.110774 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.117968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.183124 Printed all double excitations greater than 0.080409 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117627 3.200784 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117627 3.200782 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.801572101338579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0333 % Double Excitation Contribution (+/-): 0.0235 % / 0.9432 % ||T1||/||T2|| : 10.1215 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 | | 0.882848 | | 3 1 | 2 2 | 7 | | -0.452117 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.049020 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.053375 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.033814 | | 1 1 3 1 | 9 8 1 1 | 21 8 | (-) 189 | -0.021881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019664 ******************************************************************************* -------------------------- 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= 0.444460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3054860917 8.3126994133 2 0.3780290070 10.2866925517 3 0.4303328950 11.7099537440 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.613712599990507 @@ 4 2 -104.541169684748809 @@ 4 3 -104.488865796737358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.7735 % Double Excitation Contribution : 59.2265 % ||T1||/||T2|| : 0.8297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.638484 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.452063 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.376237 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.376237 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | 0.275874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.127708 Printed all double excitations greater than 0.153918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3836 % Double Excitation Contribution : 65.6164 % ||T1||/||T2|| : 0.7239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | -0.586195 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.511218 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.268509 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.268509 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.237148 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.390829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.117275 Printed all double excitations greater than 0.162008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0057 % Double Excitation Contribution : 99.9943 % ||T1||/||T2|| : 0.0076 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 | | -0.004889 | | 3 2 | 1 1 | 5 | | 0.004889 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.678425 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.678425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 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= 0.430333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305531 8.313908 2 0.378128 10.289380 3 0.430410 11.712041 Converged root to diff. -0.000077 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.488789076505299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.8170 % Double Excitation Contribution : 59.1830 % ||T1||/||T2|| : 0.8305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.638825 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.451797 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.376108 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.376108 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | 0.275896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.127776 Printed all double excitations greater than 0.153861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3899 % Double Excitation Contribution : 65.6101 % ||T1||/||T2|| : 0.7240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | -0.586249 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.511264 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.268611 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.268611 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.237101 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.390634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.117286 Printed all double excitations greater than 0.162000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0057 % Double Excitation Contribution : 99.9943 % ||T1||/||T2|| : 0.0076 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 | | -0.004889 | | 3 2 | 1 1 | 5 | | 0.004889 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.678425 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.678425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 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= 0.378128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305694 8.318358 2 0.378483 10.299036 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= 0.378483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305693 8.318329 2 0.378480 10.298974 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.540718360117339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.9715 % Double Excitation Contribution : 59.0285 % ||T1||/||T2|| : 0.8331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.640033 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.450818 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.375652 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.375652 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | 0.275942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.128018 Printed all double excitations greater than 0.153660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4280 % Double Excitation Contribution : 65.5720 % ||T1||/||T2|| : 0.7246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | -0.586574 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.511612 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.268969 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.268969 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.236748 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.389613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.117351 Printed all double excitations greater than 0.161953 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.305693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305913 8.324326 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.305913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305913 8.324309 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.613285965017511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1673 % Double Excitation Contribution : 58.8327 % ||T1||/||T2|| : 0.8365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.641560 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.449497 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.375065 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.375065 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | 0.276116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.128323 Printed all double excitations greater than 0.153405 ******************************************************************************* -------------------------- 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= 0.448404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3275568527 8.9132753682 2 0.3415175418 9.2931650430 3 0.4343486503 11.8192280043 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.591641839083437 @@ 4 2 -104.577681149985679 @@ 4 3 -104.484850041441121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0346 % Double Excitation Contribution (+/-): 0.1057 % / 99.8596 % ||T1||/||T2|| : 0.0186 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 | | 0.010878 | | 2 3 | 2 1 | 11 | | -0.007320 | | 3 2 | 1 1 | 5 | | -0.010878 | | 3 2 | 2 1 | 6 | | 0.007320 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.664858 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.477498 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.477498 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.256788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.003723 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7238 % Double Excitation Contribution (+/-): 0.0186 % / 1.2576 % ||T1||/||T2|| : 8.7954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.993471 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.052389 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.062677 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.061501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5011 % Double Excitation Contribution (+/-): 0.0796 % / 99.4193 % ||T1||/||T2|| : 0.0710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.069149 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.668344 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.668342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.014157 Printed all double excitations greater than 0.199498 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= 0.434349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327639 8.915502 2 0.341529 9.293488 3 0.434425 11.821295 Converged root to diff. -0.000076 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.484774069044889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0348 % Double Excitation Contribution (+/-): 0.1058 % / 99.8595 % ||T1||/||T2|| : 0.0186 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 | | 0.010899 | | 2 3 | 2 1 | 11 | | -0.007326 | | 3 2 | 1 1 | 5 | | -0.010900 | | 3 2 | 2 1 | 6 | | 0.007326 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.664850 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.477499 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.477499 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.256791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.003729 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7238 % Double Excitation Contribution (+/-): 0.0186 % / 1.2576 % ||T1||/||T2|| : 8.7955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.993471 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.052388 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.062677 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.061501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5019 % Double Excitation Contribution (+/-): 0.0796 % / 99.4185 % ||T1||/||T2|| : 0.0710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.069209 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.668341 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.668340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.014169 Printed all double excitations greater than 0.199497 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= 0.341529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328158 8.929622 2 0.341679 9.297555 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= 0.341679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328157 8.929601 2 0.341679 9.297552 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.577519940339542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0353 % Double Excitation Contribution (+/-): 0.1061 % / 99.8585 % ||T1||/||T2|| : 0.0188 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 | | 0.010998 | | 2 3 | 2 1 | 11 | | -0.007377 | | 3 2 | 1 1 | 5 | | -0.010998 | | 3 2 | 2 1 | 6 | | 0.007377 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.664304 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.477689 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.477689 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.257148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.003760 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7411 % Double Excitation Contribution (+/-): 0.0186 % / 1.2403 % ||T1||/||T2|| : 8.8564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.993558 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.052206 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.062351 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.060716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022440 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328229 8.931567 Converged root to diff. -0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.590969630968388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0353 % Double Excitation Contribution (+/-): 0.1061 % / 99.8585 % ||T1||/||T2|| : 0.0188 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 | | 0.010998 | | 2 3 | 2 1 | 11 | | -0.007377 | | 3 2 | 1 1 | 5 | | -0.010998 | | 3 2 | 2 1 | 6 | | 0.007377 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.664304 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.477689 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.477689 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.257148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.003760 Printed all double excitations greater than 0.199965 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.7328139067 Total MP2 energy: -104.8893707460 Total CC2 energy: -104.9048890366 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1061812 | 2.88934 | 23304.072 | 91.77 | | ^1A1 | 2 | 0.1480893 | 4.02971 | 32501.845 | 96.08 | | ^1A1 | 3 | 0.2260647 | 6.15153 | 49615.464 | 97.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0769373 | 2.09357 | 16885.775 | 99.49 | | ^3A1 | 2 | 0.1154172 | 3.14066 | 25331.153 | 99.68 | | ^3A1 | 3 | 0.2063292 | 5.61450 | 45284.029 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1569385 | 4.27051 | 34444.020 | 95.51 | | ^1B1 | 2 | 0.2733919 | 7.43937 | 60002.593 | 96.52 | | ^1B1 | 3 | 0.3883473 | 10.56747 | 85232.371 | 94.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1185008 | 3.22457 | 26007.921 | 99.62 | | ^3B1 | 2 | 0.2355764 | 6.41036 | 51703.040 | 99.36 | | ^3B1 | 3 | 0.3619574 | 9.84936 | 79440.459 | 99.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1569385 | 4.27051 | 34444.020 | 95.51 | | ^1B2 | 2 | 0.2733919 | 7.43937 | 60002.593 | 96.52 | | ^1B2 | 3 | 0.3883473 | 10.56747 | 85232.371 | 94.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1185008 | 3.22457 | 26007.921 | 99.62 | | ^3B2 | 2 | 0.2355764 | 6.41036 | 51703.040 | 99.36 | | ^3B2 | 3 | 0.3619574 | 9.84936 | 79440.459 | 99.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3602804 | 9.80373 | 79072.416 | 94.52 | | ^1A2 | 2 | 0.5733438 | 15.60148 | 125834.426 | 1.33 | | ^1A2 | 3 | 0.7132863 | 19.40951 | 156548.239 | 0.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3444642 | 9.37335 | 75601.143 | 99.75 | | ^3A2 | 2 | 0.5706311 | 15.52766 | 125239.044 | 0.05 | | ^3A2 | 3 | 0.7132853 | 19.40948 | 156548.029 | 0.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.7987078702 2 ^1A1 -104.7567997318 3 ^1A1 -104.6788243449 1 ^3A1 -104.8279517848 2 ^3A1 -104.7894718083 3 ^3A1 -104.6985598161 1 ^1B1 -104.7479505315 2 ^1B1 -104.6314971045 3 ^1B1 -104.5165417759 1 ^3B1 -104.7863882304 2 ^3B1 -104.6693126486 3 ^3B1 -104.5429316706 1 ^1B2 -104.7479505315 2 ^1B2 -104.6314971045 3 ^1B2 -104.5165417759 1 ^3B2 -104.7863882304 2 ^3B2 -104.6693126486 3 ^3B2 -104.5429316706 1 ^1A2 -104.5446085946 2 ^1A2 -104.3315452010 3 ^1A2 -104.1916027700 1 ^3A2 -104.5604248826 2 ^3A2 -104.3342579594 3 ^3A2 -104.1916037269 Total SCF energy: -104.7328139067 Total RSTAR energy: -104.9048890366 Total CCSD energy: -104.9155344996 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1112043 | 3.02602 | 24406.533 | 90.80 | | ^1A1 | 2 | 0.1430985 | 3.89391 | 31406.488 | 93.00 | | ^1A1 | 3 | 0.2213020 | 6.02193 | 48570.171 | 93.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0711638 | 1.93647 | 15618.659 | 98.90 | | ^3A1 | 2 | 0.1156036 | 3.14573 | 25372.055 | 99.41 | | ^3A1 | 3 | 0.2048731 | 5.57488 | 44964.455 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1512094 | 4.11462 | 33186.631 | 90.15 | | ^1B1 | 2 | 0.2667734 | 7.25927 | 58549.992 | 89.52 | | ^1B1 | 3 | 0.3056062 | 8.31597 | 67072.816 | 5.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1177390 | 3.20384 | 25840.730 | 99.23 | | ^3B1 | 2 | 0.2306305 | 6.27577 | 50617.534 | 96.66 | | ^3B1 | 3 | 0.2902426 | 7.89790 | 63700.876 | 22.34 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1512094 | 4.11462 | 33186.631 | 90.15 | | ^1B2 | 2 | 0.2667734 | 7.25927 | 58549.992 | 89.52 | | ^1B2 | 3 | 0.3056062 | 8.31597 | 67072.816 | 5.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1177390 | 3.20384 | 25840.730 | 99.23 | | ^3B2 | 2 | 0.2306305 | 6.27577 | 50617.534 | 96.66 | | ^3B2 | 3 | 0.2902426 | 7.89790 | 63700.876 | 22.34 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3126362 | 8.50726 | 68615.703 | 49.43 | | ^1A2 | 2 | 0.3963130 | 10.78422 | 86980.640 | 35.65 | | ^1A2 | 3 | 0.4444596 | 12.09436 | 97547.606 | 0.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3428128 | 9.32841 | 75238.719 | 0.05 | | ^3A2 | 2 | 0.3432838 | 9.34123 | 75342.090 | 99.12 | | ^3A2 | 3 | 0.4484035 | 12.20168 | 98413.201 | 0.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.8043301505 2 ^1A1 -104.7724360096 3 ^1A1 -104.6942325162 1 ^3A1 -104.8443706511 2 ^3A1 -104.7999309096 3 ^3A1 -104.7106613672 1 ^1B1 -104.7643250801 2 ^1B1 -104.6487611039 3 ^1B1 -104.6099282621 1 ^3B1 -104.7977954698 2 ^3B1 -104.6849040428 3 ^3B1 -104.6252919484 1 ^1B2 -104.7643250801 2 ^1B2 -104.6487611039 3 ^1B2 -104.6099282621 1 ^3B2 -104.7977954698 2 ^3B2 -104.6849040428 3 ^3B2 -104.6252919484 1 ^1A2 -104.6028983482 2 ^1A2 -104.5192215387 3 ^1A2 -104.4710748983 1 ^3A2 -104.5727216669 2 ^3A2 -104.5722506754 3 ^3A2 -104.4671309584 Total SCF energy: -104.7328139067 Total RSTAR energy: -104.9155344996 Total CC3 energy: -104.9191986917 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1112229 | 3.02653 | 24410.601 | 85.54 | | ^1A1 | 2 | 0.1402024 | 3.81510 | 30770.860 | 91.26 | | ^1A1 | 3 | 0.2121776 | 5.77365 | 46567.600 | 87.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0719376 | 1.95752 | 15788.474 | 98.64 | | ^3A1 | 2 | 0.1152863 | 3.13710 | 25302.416 | 99.20 | | ^3A1 | 3 | 0.2003694 | 5.45233 | 43975.990 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1445326 | 3.93293 | 31721.245 | 85.73 | | ^1B1 | 2 | 0.2577960 | 7.01499 | 56579.685 | 50.37 | | ^1B1 | 3 | 0.2669954 | 7.26531 | 58598.716 | 41.10 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1176266 | 3.20078 | 25816.052 | 99.03 | | ^3B1 | 2 | 0.2199657 | 5.98557 | 48276.894 | 83.84 | | ^3B1 | 3 | 0.2527944 | 6.87889 | 55481.959 | 71.29 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1445326 | 3.93293 | 31721.245 | 85.73 | | ^1B2 | 2 | 0.2577960 | 7.01499 | 56579.685 | 50.37 | | ^1B2 | 3 | 0.2669954 | 7.26531 | 58598.716 | 41.10 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1176266 | 3.20078 | 25816.052 | 99.03 | | ^3B2 | 2 | 0.2199657 | 5.98557 | 48276.894 | 83.84 | | ^3B2 | 3 | 0.2527944 | 6.87889 | 55481.959 | 71.29 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3059127 | 8.32431 | 67140.082 | 41.17 | | ^1A2 | 2 | 0.3784803 | 10.29897 | 83066.830 | 34.43 | | ^1A2 | 3 | 0.4304096 | 11.71204 | 94463.991 | 0.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3282291 | 8.93157 | 72037.951 | 0.04 | | ^3A2 | 2 | 0.3416788 | 9.29755 | 74989.817 | 98.74 | | ^3A2 | 3 | 0.4344246 | 11.82130 | 95345.183 | 0.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.8079758109 2 ^1A1 -104.7789963381 3 ^1A1 -104.7070210942 1 ^3A1 -104.8472611120 2 ^3A1 -104.8039124024 3 ^3A1 -104.7188293361 1 ^1B1 -104.7746660616 2 ^1B1 -104.6614026775 3 ^1B1 -104.6522032942 1 ^3B1 -104.8015721013 2 ^3B1 -104.6992329758 3 ^3B1 -104.6664042827 1 ^1B2 -104.7746660616 2 ^1B2 -104.6614026775 3 ^1B2 -104.6522032942 1 ^3B2 -104.8015721013 2 ^3B2 -104.6992329758 3 ^3B2 -104.6664042827 1 ^1A2 -104.6132859650 2 ^1A2 -104.5407183601 3 ^1A2 -104.4887890765 1 ^3A2 -104.5909696310 2 ^3A2 -104.5775199403 3 ^3A2 -104.4847740690 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 562.718 92.195 Date and time (Linux) : Wed Oct 9 16:45:22 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 23 seconds Total wall time used in DALTON: 1 minute 32 seconds Date and time (Linux) : Wed Oct 9 16:45:22 2019 Host name : nazare077.cluster