************************************************************************ *************** 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 16:43:45 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.000 ******************************************************************* *********** 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 0.26969689 Isotope 1 3 : 0.00000000 0.00000000 -0.73030311 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 -0.7303031074 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2696968926 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 : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.434813 0.000000 1.000000 0.000000 IC 1.434813 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 352226.39 MHz ( 11.749008 cm-1) @ Nuclear repulsion energy : 27.000000000000 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 0.23636271 0.60077405 2.00396652 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.412946 -3.312766 -1.172966 -0.311519 -0.173064 -0.105938 Huckel EWMO eigenvalues for symmetry : 2 -0.749063 -0.110937 Huckel EWMO eigenvalues for symmetry : 3 -0.749063 -0.110937 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:43:45 2019 Host name : nazare062.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -101.551466671 5.04D+00 -1.02D+02 4 1 1 0 Virial theorem: -V/T = 1.868398 @ MULPOP Li 0.34; F -0.34; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -103.462731296 2.38D+00 -1.91D+00 4 1 1 0 Virial theorem: -V/T = 1.976352 @ MULPOP Li -0.69; F 0.69; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -103.790360371 6.92D-01 -3.28D-01 4 1 1 0 Virial theorem: -V/T = 1.943969 @ MULPOP Li -0.42; F 0.42; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -103.822247016 1.68D-01 -3.19D-02 4 1 1 0 Virial theorem: -V/T = 1.950974 @ MULPOP Li -0.44; F 0.44; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -103.829356637 4.74D-02 -7.11D-03 4 1 1 0 Virial theorem: -V/T = 1.951544 @ MULPOP Li -0.45; F 0.45; ----------------------------------------------------------------------------- @ 6 -103.830457013 1.51D-02 -1.10D-03 4 1 1 0 Virial theorem: -V/T = 1.951523 @ MULPOP Li -0.45; F 0.45; ----------------------------------------------------------------------------- @ 7 -103.830600398 4.44D-03 -1.43D-04 4 1 1 0 Virial theorem: -V/T = 1.951555 @ MULPOP Li -0.46; F 0.46; ----------------------------------------------------------------------------- @ 8 -103.830605751 6.33D-04 -5.35D-06 4 1 1 0 Virial theorem: -V/T = 1.951504 @ MULPOP Li -0.46; F 0.46; ----------------------------------------------------------------------------- @ 9 -103.830605847 6.08D-05 -9.58D-08 4 1 1 0 Virial theorem: -V/T = 1.951500 @ MULPOP Li -0.46; F 0.46; ----------------------------------------------------------------------------- @ 10 -103.830605848 7.27D-06 -1.00D-09 4 1 1 0 Virial theorem: -V/T = 1.951500 @ MULPOP Li -0.46; F 0.46; ----------------------------------------------------------------------------- @ 11 -103.830605848 1.24D-06 -2.30D-11 4 1 1 0 Virial theorem: -V/T = 1.951500 @ MULPOP Li -0.46; F 0.46; ----------------------------------------------------------------------------- @ 12 -103.830605848 3.05D-07 -3.13D-13 4 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -103.830605847639 3.05D-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 -27.10618030 -4.35479830 -1.75405152 -0.24829444 0.02068896 0.10024857 0.20911475 0.30801445 0.33320162 0.58236549 1.02879216 1.48100075 2.24215073 3.33786367 5.55986601 7.64626306 2 B1 -1.42366020 0.04122185 0.18581954 0.33324658 1.25060952 3.03091864 3 B2 -1.42366020 0.04122185 0.18581954 0.33324658 1.25060952 3.03091864 4 A2 0.33320162 3.33786367 E(LUMO) : 0.02068896 au (symmetry 1) - E(HOMO) : -0.24829444 au (symmetry 1) ------------------------------------------ gap : 0.26898340 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.036 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -103.830605847639 @ Nuclear repulsion: 27.000000000000 @ Electronic energy: -130.830605847639 @ Final gradient norm: 0.000000304938 Date and time (Linux) : Wed Oct 9 16:43:45 2019 Host name : nazare062.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0035 -0.9924 0.3374 -0.2353 -0.0964 -0.1680 -0.2154 2 Li :s -0.0122 -0.3784 0.0512 -0.9482 -0.4669 -0.6445 -0.7383 3 Li :s 0.0006 0.0266 -0.0006 -0.1766 0.8921 1.4731 0.9623 4 Li :pz 0.0003 -0.0092 -0.0031 0.2742 0.1380 0.5188 -1.4349 5 Li :pz -0.0001 0.0103 0.0022 -0.0835 0.7719 -0.8149 0.7306 6 Li :dxx 0.0024 0.0709 -0.0149 0.0551 -0.0394 -0.1245 -0.1297 7 Li :dyy 0.0024 0.0709 -0.0149 0.0551 -0.0394 -0.1245 -0.1297 8 Li :dzz 0.0029 0.0990 -0.0083 0.0553 0.0124 -0.1062 -0.2256 9 F :s -1.0019 -0.0036 -0.0350 0.0590 0.0040 0.0318 0.0143 10 F :s -0.0114 -0.5450 -0.9668 0.4030 -0.0347 0.1592 0.2056 11 F :s 0.0095 0.5598 0.0025 -0.2799 -0.1854 -0.4197 0.3863 12 F :pz 0.0107 0.3769 -0.4892 -0.1130 -0.0606 -0.0724 0.2594 13 F :pz -0.0084 -0.3498 0.1358 0.3102 0.1091 0.1933 0.2891 14 F :dxx 0.0011 0.0064 -0.0145 0.0021 -0.0005 0.0049 -0.0069 15 F :dyy 0.0011 0.0064 -0.0145 0.0021 -0.0005 0.0049 -0.0069 16 F :dzz -0.0001 -0.0300 0.0185 0.0124 0.0050 0.0074 -0.0075 Orbital 8 9 10 11 12 13 14 1 Li :s 0.2451 0.0000 0.8438 1.1642 -1.1378 2.8406 -0.0000 2 Li :s 0.1260 0.0000 3.2928 0.5373 -3.2297 7.3373 -0.0000 3 Li :s -0.2889 -0.0000 0.3843 0.0268 -0.1008 -0.5023 -0.0000 4 Li :pz 0.1786 -0.0000 0.8577 0.1407 0.7124 0.6376 -0.0000 5 Li :pz -0.1205 0.0000 -0.3283 -0.1199 -0.2217 -0.2368 0.0000 6 Li :dxx -0.2181 -0.4985 -1.0469 -0.0886 0.7399 -1.4626 -0.0572 7 Li :dyy -0.2181 0.4985 -1.0469 -0.0886 0.7399 -1.4626 0.0572 8 Li :dzz 0.6727 -0.0000 -0.7087 -0.3315 1.0617 -1.4765 0.0000 9 F :s -0.0191 0.0000 -0.0369 -0.2770 0.1347 0.7883 -0.0000 10 F :s -0.1921 0.0000 -0.2617 -1.4381 0.6966 2.9471 -0.0000 11 F :s -0.1680 -0.0000 -0.3681 0.9357 -0.6544 -5.5032 0.0000 12 F :pz 0.1778 -0.0000 0.0601 1.2339 1.2256 -0.1778 0.0000 13 F :pz -0.2217 0.0000 -0.7228 -0.2535 -2.1596 0.7247 -0.0000 14 F :dxx -0.0133 -0.0146 0.0154 -0.0914 0.0598 0.0267 0.5016 15 F :dyy -0.0133 0.0146 0.0154 -0.0914 0.0598 0.0267 -0.5016 16 F :dzz 0.0245 0.0000 -0.0105 0.0640 0.0197 0.2680 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px 0.0065 -0.0611 1.5525 -0.1608 -0.9679 0.1329 2 Li :px -0.0001 -0.9648 -0.9450 0.0907 0.3456 -0.0719 3 Li :dxz 0.0277 -0.0419 0.1307 -1.0712 -0.3566 -0.0823 4 F :px -1.1332 0.1181 -0.3097 0.0546 -1.2231 0.1665 5 F :px 0.1689 -0.0217 -0.2504 0.2440 2.1953 -0.1434 6 F :dxz 0.0862 -0.0070 0.0239 -0.0402 0.0300 1.0004 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py 0.0065 -0.0611 1.5525 -0.1608 -0.9679 0.1329 2 Li :py -0.0001 -0.9648 -0.9450 0.0907 0.3456 -0.0719 3 Li :dyz 0.0277 -0.0419 0.1307 -1.0712 -0.3566 -0.0823 4 F :py -1.1332 0.1181 -0.3097 0.0546 -1.2231 0.1665 5 F :py 0.1689 -0.0217 -0.2504 0.2440 2.1953 -0.1434 6 F :dyz 0.0862 -0.0070 0.0239 -0.0402 0.0300 1.0004 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9971 -0.1144 2 F :dxy -0.0291 1.0032 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:43:45 2019 Host name : nazare062.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 -27.1062 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -4.3548 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 : -103.9678846152773701 Iter. 1: Coupled cluster CC2 energy : -103.9678718966952289 Iter. 2: Coupled cluster CC2 energy : -103.9685473586346376 Iter. 3: Coupled cluster CC2 energy : -103.9685881906354439 Iter. 4: Coupled cluster CC2 energy : -103.9685754866148528 Iter. 5: Coupled cluster CC2 energy : -103.9685761524518455 Iter. 6: Coupled cluster CC2 energy : -103.9685771018794327 Iter. 7: Coupled cluster CC2 energy : -103.9685768460623478 Iter. 8: Coupled cluster CC2 energy : -103.9685768176168352 Iter. 9: Coupled cluster CC2 energy : -103.9685768119858409 CC2 energy converged to within 0.10D-07 is -103.968576811986 Final 2-norm of the CC vector function: 5.65163187D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -103.8306058476 Total MP2 energy: -103.9678846153 Total CC2 energy: -103.9685768120 +--------------------------------------------+ ! 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 0.1322348863 3.5982942975 2 0.2163718181 5.8877766748 3 0.2771447252 7.5414916003 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.836341925668691 @@ 1 2 -103.752204993876759 @@ 1 3 -103.691432086743973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4250 % Double Excitation Contribution : 2.5750 % ||T1||/||T2|| : 6.1510 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 | | 0.970538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.107902 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.075731 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.040587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197408 Printed all double excitations greater than 0.032094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6782 % Double Excitation Contribution : 1.3218 % ||T1||/||T2|| : 8.6402 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 | | 0.991970 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.037552 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.084127 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.028218 | | 2 2 1 1 | 1 1 2 2 | 6 6 | 616 | 0.027829 | | 3 3 1 1 | 1 1 2 2 | 6 6 | 916 | 0.027829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6326 % Double Excitation Contribution : 2.3674 % ||T1||/||T2|| : 6.4219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 15 | | 0.962962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.043727 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.035650 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.071545 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.034877 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.037444 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.038371 | | 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | 0.036763 | | 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | 0.036763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.197618 Printed all double excitations greater than 0.030773 -------------------------- 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 0.1043667175 2.8399628483 2 0.1904773528 5.1831524303 3 0.2353000786 6.4028408429 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.864210094498617 @@ 1 2 -103.778099459185896 @@ 1 3 -103.733276733405660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7801 % Double Excitation Contribution (+/-): 0.0187 % / 0.2013 % ||T1||/||T2|| : 21.3005 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 | | 0.925285 | | 1 1 | 2 2 | 14 | | 0.207897 | | 1 1 | 3 2 | 15 | | -0.301006 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.024758 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.011306 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.017890 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.014468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199780 Printed all double excitations greater than 0.009379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7263 % Double Excitation Contribution (+/-): 0.0106 % / 0.2631 % ||T1||/||T2|| : 19.0893 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 | | 0.969062 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.038538 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.024126 | | 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.012044 | | 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.012044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199726 Printed all double excitations greater than 0.010463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6836 % Double Excitation Contribution (+/-): 0.0330 % / 0.2834 % ||T1||/||T2|| : 17.7507 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 | | 0.302157 | | 1 1 | 3 2 | 15 | | 0.812650 | | 1 1 | 4 2 | 16 | | 0.489326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.019900 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.030729 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.018220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199683 Printed all double excitations greater than 0.011249 ******************************************************************************* -------------------------- 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 0.1542175630 4.1964733577 2 0.2764044064 7.5213464986 3 0.3764190903 10.2428844908 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.814359249024207 @@ 2 2 -103.692172405634196 @@ 2 3 -103.592157721659632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7322 % Double Excitation Contribution : 3.2678 % ||T1||/||T2|| : 5.4408 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 | | 0.970053 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.103610 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.097475 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.039073 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.045833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196705 Printed all double excitations greater than 0.036154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1406 % Double Excitation Contribution : 2.8594 % ||T1||/||T2|| : 5.8286 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 | | 0.969426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.049005 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.056529 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.044555 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.054857 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.041542 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.065526 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.034934 | | 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.036007 | | 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.054857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2744 % Double Excitation Contribution : 3.7256 % ||T1||/||T2|| : 5.0834 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 | | -0.974732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.093410 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.067613 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.105938 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.063184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196239 Printed all double excitations greater than 0.038604 ******************************************************************************* -------------------------- 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 0.1086960339 2.9577695401 2 0.2301548197 6.2628312272 3 0.3432274213 9.3396932313 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.859880778102848 @@ 2 2 -103.738421992263326 @@ 2 3 -103.625349390725006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7900 % Double Excitation Contribution (+/-): 0.0131 % / 0.1969 % ||T1||/||T2|| : 21.8006 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 | | 0.861106 | | 2 1 | 2 2 | 7 | | -0.494996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 221 | 0.009631 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.024539 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.022500 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.011234 | | 2 3 3 1 | 4 4 1 1 | 13 4 | (-) 871 | -0.009631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199790 Printed all double excitations greater than 0.009164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6080 % Double Excitation Contribution (+/-): 0.0112 % / 0.3808 % ||T1||/||T2|| : 15.9403 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 | | 0.500442 | | 2 1 | 2 2 | 7 | | 0.836723 | | 2 1 | 3 2 | 8 | | 0.210577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.028847 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.030184 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.025560 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.022274 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.016889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.199608 Printed all double excitations greater than 0.012522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7896 % Double Excitation Contribution (+/-): 0.0142 % / 0.1962 % ||T1||/||T2|| : 21.7800 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 | | -0.230735 | | 2 1 | 3 2 | 8 | | 0.971522 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.011683 | | 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.025408 | | 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | -0.017597 | | 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | 0.013562 | | 1 1 2 1 | 4 11 1 1 | 14 11 | (-) 254 | 0.010325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.199790 Printed all double excitations greater than 0.009173 ******************************************************************************* -------------------------- 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 0.1542175630 4.1964733577 2 0.2764044064 7.5213464986 3 0.3764190903 10.2428844908 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.814359249024193 @@ 3 2 -103.692172405634196 @@ 3 3 -103.592157721659632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7322 % Double Excitation Contribution : 3.2678 % ||T1||/||T2|| : 5.4408 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 | | 0.970053 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.103610 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.097475 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.039073 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.045833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196705 Printed all double excitations greater than 0.036154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1406 % Double Excitation Contribution : 2.8594 % ||T1||/||T2|| : 5.8286 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 | | 0.969426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.049005 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.056529 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.044555 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.054857 | | 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.036007 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.041542 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.065526 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.034934 | | 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.054857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2744 % Double Excitation Contribution : 3.7256 % ||T1||/||T2|| : 5.0834 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 | | -0.974732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.093410 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.067613 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.105938 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.063184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196239 Printed all double excitations greater than 0.038604 ******************************************************************************* -------------------------- 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 0.1086960339 2.9577695401 2 0.2301548197 6.2628312272 3 0.3432274213 9.3396932313 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.859880778102848 @@ 3 2 -103.738421992263326 @@ 3 3 -103.625349390725006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7900 % Double Excitation Contribution (+/-): 0.0131 % / 0.1969 % ||T1||/||T2|| : 21.8006 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 | | 0.861106 | | 3 1 | 2 2 | 7 | | -0.494996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 221 | -0.009631 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.024539 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.022500 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.011234 | | 2 2 3 1 | 4 4 1 1 | 13 4 | (-) 871 | -0.009631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199790 Printed all double excitations greater than 0.009164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6080 % Double Excitation Contribution (+/-): 0.0112 % / 0.3808 % ||T1||/||T2|| : 15.9403 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 | | 0.500442 | | 3 1 | 2 2 | 7 | | 0.836723 | | 3 1 | 3 2 | 8 | | 0.210577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.028847 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.030184 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.025560 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.022274 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.016889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.199608 Printed all double excitations greater than 0.012522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7896 % Double Excitation Contribution (+/-): 0.0142 % / 0.1962 % ||T1||/||T2|| : 21.7800 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 | | -0.230735 | | 3 1 | 3 2 | 8 | | 0.971522 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.011683 | | 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.025408 | | 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | -0.017597 | | 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | 0.013562 | | 1 1 3 1 | 2 11 1 1 | 14 11 | (-) 254 | 0.010325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.199790 Printed all double excitations greater than 0.009173 ******************************************************************************* -------------------------- 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.141 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3593055235 9.7772006489 2 0.5815374669 15.8244394444 3 0.7233985737 19.6846765251 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.609271288479249 @@ 4 2 -103.387039345081817 @@ 4 3 -103.245178238313656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4652 % Double Excitation Contribution : 5.5348 % ||T1||/||T2|| : 4.1313 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 | | 0.971902 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.109890 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.094589 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.094589 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.115777 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.048537 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.050265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.194386 Printed all double excitations greater than 0.047052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0729 % Double Excitation Contribution : 98.9271 % ||T1||/||T2|| : 0.1041 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 | | 0.103056 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.993593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9989 Printed all single excitations greater than 0.020717 Printed all double excitations greater than 0.198924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0436 % Double Excitation Contribution : 99.9564 % ||T1||/||T2|| : 0.0209 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 | | 0.014065 | | 2 3 | 2 1 | 11 | | 0.004476 | | 3 2 | 1 1 | 5 | | -0.014066 | | 3 2 | 2 1 | 6 | | -0.004479 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.706952 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.706945 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004176 Printed all double excitations greater than 0.199956 ******************************************************************************* -------------------------- 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 0.3338878745 9.0855512366 2 0.5789634781 15.7543976457 3 0.7233753570 19.6840447665 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.634688937466322 @@ 4 2 -103.389613333901622 @@ 4 3 -103.245201455015362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8713 % Double Excitation Contribution (+/-): 0.0093 % / 0.1194 % ||T1||/||T2|| : 27.8569 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 | | 0.999246 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.020489 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.016822 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.010083 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.008523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.199871 Printed all double excitations greater than 0.007175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0444 % Double Excitation Contribution (+/-): 0.0001 % / 99.9555 % ||T1||/||T2|| : 0.0211 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 | | 0.014826 | | 3 2 | 1 1 | 5 | | -0.014829 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.999776 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004214 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2115 % Double Excitation Contribution (+/-): 0.0007 % / 99.7878 % ||T1||/||T2|| : 0.0460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 11 | | 0.017643 | | 3 2 | 1 1 | 5 | | 0.042045 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | 0.998930 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.009197 Printed all double excitations greater than 0.199788 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 : -103.9685768119858409 Iter. 1: Coupled cluster CCSD energy : -103.9821692946726301 Iter. 2: Coupled cluster CCSD energy : -103.9864658421272168 Iter. 3: Coupled cluster CCSD energy : -103.9863806002576183 Iter. 4: Coupled cluster CCSD energy : -103.9863738576774352 Iter. 5: Coupled cluster CCSD energy : -103.9863719043950141 Iter. 6: Coupled cluster CCSD energy : -103.9863720626390204 Iter. 7: Coupled cluster CCSD energy : -103.9863721806288055 Iter. 8: Coupled cluster CCSD energy : -103.9863721564159960 Iter. 9: Coupled cluster CCSD energy : -103.9863721550324414 CCSD energy converged to within 0.10D-07 is -103.986372155032 Final 2-norm of the CC vector function: 1.21083857D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -103.8306058476 Total RSTAR energy: -103.9685768120 Total CCSD energy: -103.9863721550 +--------------------------------------------+ ! 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 0.1296026335 3.5266670545 2 0.2159339925 5.8758628352 3 0.2759612915 7.5092887307 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.856769521541835 @@ 1 2 -103.770438162485050 @@ 1 3 -103.710410863510774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4255 % Double Excitation Contribution : 6.5745 % ||T1||/||T2|| : 3.7697 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 | | 0.948636 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.151534 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.127354 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.104863 | | 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | -0.059926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.193314 Printed all double excitations greater than 0.051282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7904 % Double Excitation Contribution : 4.2096 % ||T1||/||T2|| : 4.7702 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 | | 0.975990 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.087920 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.136954 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.074967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7898 % Double Excitation Contribution : 6.2102 % ||T1||/||T2|| : 3.8862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 15 | | 0.941326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.063319 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.075374 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.078330 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.054939 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.071990 | | 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | 0.084865 | | 2 2 1 1 | 2 2 2 2 | 7 7 | 623 | -0.053885 | | 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | 0.084865 | | 3 3 1 1 | 2 2 2 2 | 7 7 | 923 | -0.053885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193690 Printed all double excitations greater than 0.049841 -------------------------- 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 0.1082524201 2.9456981954 2 0.1934223417 5.2632896561 3 0.2374582731 6.4615683045 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.878119734919323 @@ 1 2 -103.792949813284821 @@ 1 3 -103.748913881882686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3911 % Double Excitation Contribution (+/-): 0.0204 % / 0.5885 % ||T1||/||T2|| : 12.7759 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 | | 0.927435 | | 1 1 | 3 2 | 15 | | -0.297163 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.040914 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.024272 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.035685 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.025431 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.016693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0863 % Double Excitation Contribution (+/-): 0.0101 % / 0.9036 % ||T1||/||T2|| : 10.4136 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 | | 0.970014 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.071544 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.020714 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.041525 | | 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.022637 | | 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.022637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9645 % Double Excitation Contribution (+/-): 0.0362 % / 0.9994 % ||T1||/||T2|| : 9.7760 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 | | 0.285930 | | 1 1 | 3 2 | 15 | | 0.820588 | | 1 1 | 4 2 | 16 | | 0.478499 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.032128 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.063224 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.030174 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.032756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020352 ******************************************************************************* -------------------------- 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 0.1505249399 4.0959919726 2 0.2721142804 7.4046062333 3 0.3334741291 9.0742926520 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.835847215140291 @@ 2 2 -103.714257874619108 @@ 2 3 -103.652898025897898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3739 % Double Excitation Contribution : 8.6261 % ||T1||/||T2|| : 3.2546 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 | | 0.938780 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.162484 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.150052 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.085595 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.073290 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.081107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191179 Printed all double excitations greater than 0.058741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5711 % Double Excitation Contribution : 8.4289 % ||T1||/||T2|| : 3.2960 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 | | 0.934456 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.096324 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.119336 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.093017 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.084005 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.113844 | | 1 1 2 1 | 9 8 1 1 | 19 8 | 187 | 0.058734 | | 2 3 3 1 | 3 4 1 1 | 12 4 | 870 | 0.058734 | | 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191386 Printed all double excitations greater than 0.058065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7180 % Double Excitation Contribution : 62.2820 % ||T1||/||T2|| : 0.7782 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 | | 0.155950 | | 2 1 | 3 2 | 8 | | -0.581810 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.474309 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.180767 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.489551 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.229153 | | 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.175436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.122830 Printed all double excitations greater than 0.157838 ******************************************************************************* -------------------------- 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 0.1123906992 3.0583064967 2 0.2311760090 6.2906192010 3 0.3341233968 9.0919601238 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.873981455863756 @@ 2 2 -103.755196146033811 @@ 2 3 -103.652248758236283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3014 % Double Excitation Contribution (+/-): 0.0144 % / 0.6842 % ||T1||/||T2|| : 11.9222 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 | | 0.862772 | | 2 1 | 2 2 | 7 | | -0.487995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 221 | 0.016887 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.046016 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.040778 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.022937 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.023108 | | 2 3 3 1 | 4 4 1 1 | 13 4 | (-) 871 | -0.016887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6667 % Double Excitation Contribution (+/-): 0.0105 % / 1.3229 % ||T1||/||T2|| : 8.6023 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 | | 0.484890 | | 2 1 | 2 2 | 7 | | 0.841257 | | 2 1 | 3 2 | 8 | | 0.206502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.054918 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.056464 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.040776 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.036617 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.028915 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.031872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.9377 % Double Excitation Contribution (+/-): 0.0286 % / 58.0337 % ||T1||/||T2|| : 0.8499 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 | | 0.143037 | | 2 1 | 2 2 | 7 | | -0.201396 | | 2 1 | 3 2 | 8 | | 0.598155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.400908 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.520756 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.228683 | | 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.187351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.129519 Printed all double excitations greater than 0.152397 ******************************************************************************* -------------------------- 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 0.1505249399 4.0959919726 2 0.2721142804 7.4046062333 3 0.3334741291 9.0742926520 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.835847215140291 @@ 3 2 -103.714257874619108 @@ 3 3 -103.652898025897898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3739 % Double Excitation Contribution : 8.6261 % ||T1||/||T2|| : 3.2546 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 | | 0.938780 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.162484 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.150052 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.085595 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.073290 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.081107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191179 Printed all double excitations greater than 0.058741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5711 % Double Excitation Contribution : 8.4289 % ||T1||/||T2|| : 3.2960 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 | | 0.934456 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.096324 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.119336 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.093017 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.084005 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.113844 | | 1 1 3 1 | 7 8 1 1 | 19 8 | 187 | -0.058734 | | 2 2 3 1 | 3 4 1 1 | 12 4 | 870 | 0.058734 | | 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191386 Printed all double excitations greater than 0.058065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7180 % Double Excitation Contribution : 62.2820 % ||T1||/||T2|| : 0.7782 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 | | 0.155950 | | 3 1 | 3 2 | 8 | | -0.581810 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.474309 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.180767 | | 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.175436 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.489551 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.229153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.122830 Printed all double excitations greater than 0.157838 ******************************************************************************* -------------------------- 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 0.1123906992 3.0583064967 2 0.2311760090 6.2906192010 3 0.3341233968 9.0919601238 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.873981455863756 @@ 3 2 -103.755196146033811 @@ 3 3 -103.652248758236283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3014 % Double Excitation Contribution (+/-): 0.0144 % / 0.6842 % ||T1||/||T2|| : 11.9222 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 | | 0.862772 | | 3 1 | 2 2 | 7 | | -0.487995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 221 | -0.016887 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.046016 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.040778 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.022937 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.023108 | | 2 2 3 1 | 4 4 1 1 | 13 4 | (-) 871 | -0.016887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6667 % Double Excitation Contribution (+/-): 0.0105 % / 1.3229 % ||T1||/||T2|| : 8.6023 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 | | 0.484890 | | 3 1 | 2 2 | 7 | | 0.841257 | | 3 1 | 3 2 | 8 | | 0.206502 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.054918 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.056464 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.040776 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.036617 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.028915 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.031872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.9377 % Double Excitation Contribution (+/-): 0.0286 % / 58.0337 % ||T1||/||T2|| : 0.8499 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 | | 0.143037 | | 3 1 | 2 2 | 7 | | -0.201396 | | 3 1 | 3 2 | 8 | | 0.598155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.400908 | | 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.187351 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.520756 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.228683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.129519 Printed all double excitations greater than 0.152397 ******************************************************************************* -------------------------- 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 0.3034617135 8.2576132780 2 0.3973312499 10.8119332998 3 0.4366096384 11.8807526193 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.682910441572062 @@ 4 2 -103.589040905126339 @@ 4 3 -103.549762516667357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.8040 % Double Excitation Contribution : 55.1960 % ||T1||/||T2|| : 0.9010 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 | | 0.669248 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.416204 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.357973 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.357973 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.281968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.133872 Printed all double excitations greater than 0.148588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8382 % Double Excitation Contribution : 65.1618 % ||T1||/||T2|| : 0.7312 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 | | 0.590060 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.614411 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.261498 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.261498 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.196844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.118048 Printed all double excitations greater than 0.161446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0280 % Double Excitation Contribution : 99.9720 % ||T1||/||T2|| : 0.0167 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 | | 0.011224 | | 3 2 | 1 1 | 5 | | -0.011224 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.656847 | | 3 2 1 1 | 3 1 2 2 | 8 6 | 128 | 0.256711 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.656847 | | 3 2 1 1 | 1 3 2 2 | 6 8 | 174 | -0.256710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.003347 Printed all double excitations greater than 0.199972 ******************************************************************************* -------------------------- 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 0.3324121710 9.0453953002 2 0.3367166861 9.1625271157 3 0.4406780162 11.9914588127 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.653959984068251 @@ 4 2 -103.649655468922063 @@ 4 3 -103.545694138796478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1358 % Double Excitation Contribution (+/-): 0.0531 % / 99.8111 % ||T1||/||T2|| : 0.0369 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 | | 0.022227 | | 2 3 | 2 1 | 11 | | -0.013349 | | 3 2 | 1 1 | 5 | | -0.022223 | | 3 2 | 2 1 | 6 | | 0.013349 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.656803 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.471029 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.471030 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.256035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.007369 Printed all double excitations greater than 0.199864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0627 % Double Excitation Contribution (+/-): 0.0110 % / 0.9263 % ||T1||/||T2|| : 10.2805 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 | | 0.995195 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.058109 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.042912 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.035564 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.026130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9988 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4413 % Double Excitation Contribution (+/-): 0.0392 % / 97.5196 % ||T1||/||T2|| : 0.1582 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 | | 0.152638 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | 0.641856 | | 3 2 1 1 | 3 1 2 2 | 8 6 | (-) 128 | 0.248713 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.641903 | | 3 2 1 1 | 1 3 2 2 | 6 8 | (-) 174 | -0.248547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.031249 Printed all double excitations greater than 0.197544 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 : -103.9863721550324414 Iter. 1: Coupled cluster CC3 energy : -103.9876978793439264 Iter. 2: Coupled cluster CC3 energy : -103.9878132980000487 Iter. 3: Coupled cluster CC3 energy : -103.9878762542200974 Iter. 4: Coupled cluster CC3 energy : -103.9878785899747271 Iter. 5: Coupled cluster CC3 energy : -103.9878772584226994 Iter. 6: Coupled cluster CC3 energy : -103.9878773114204051 Iter. 7: Coupled cluster CC3 energy : -103.9878773653302204 Iter. 8: Coupled cluster CC3 energy : -103.9878773618675183 CC3 energy converged to within 0.10D-07 is -103.987877361868 Final 2-norm of the CC vector function: 8.09053851D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -103.8306058476 Total RSTAR energy: -103.9863721550 Total CC3 energy: -103.9878773619 +--------------------------------------------+ ! 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= 0.275961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1294548254 3.5226449921 2 0.2156292678 5.8675708530 3 0.2756522586 7.5008795171 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.858422536457240 @@ 1 2 -103.772248094067407 @@ 1 3 -103.712225103269546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8380 % Double Excitation Contribution : 7.1620 % ||T1||/||T2|| : 3.6004 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 | | 0.945510 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.158733 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.131762 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.113436 | | 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | -0.060503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192705 Printed all double excitations greater than 0.053524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5771 % Double Excitation Contribution : 4.4229 % ||T1||/||T2|| : 4.6486 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 | | 0.974742 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.090801 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.140099 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.076442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.195527 Printed all double excitations greater than 0.042062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9513 % Double Excitation Contribution : 7.0487 % ||T1||/||T2|| : 3.6314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 15 | | 0.936615 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.065815 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.079341 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.083571 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.055913 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.077331 | | 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | 0.094502 | | 2 2 1 1 | 2 2 2 2 | 7 7 | 623 | -0.057134 | | 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | 0.094502 | | 3 3 1 1 | 2 2 2 2 | 7 7 | 923 | -0.057134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.192822 Printed all double excitations greater than 0.053099 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= 0.275652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129455 3.522646 2 0.215629 5.867572 3 0.275652 7.500881 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -103.712225048072128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8380 % Double Excitation Contribution : 7.1620 % ||T1||/||T2|| : 3.6004 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 | | 0.945510 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.158733 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.131762 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.113436 | | 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | -0.060503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192705 Printed all double excitations greater than 0.053524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5771 % Double Excitation Contribution : 4.4229 % ||T1||/||T2|| : 4.6486 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 | | 0.974742 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.090801 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.140099 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.076442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.195527 Printed all double excitations greater than 0.042062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9513 % Double Excitation Contribution : 7.0487 % ||T1||/||T2|| : 3.6314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 15 | | 0.936615 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.065815 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.079341 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.083571 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.055913 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.077331 | | 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | 0.094502 | | 2 2 1 1 | 2 2 2 2 | 7 7 | 623 | -0.057134 | | 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | 0.094502 | | 3 3 1 1 | 2 2 2 2 | 7 7 | 923 | -0.057134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.192822 Printed all double excitations greater than 0.053099 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= 0.215629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129467 3.522983 2 0.215635 5.867736 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -103.772242012009286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8471 % Double Excitation Contribution : 7.1529 % ||T1||/||T2|| : 3.6028 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 | | 0.945558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.158609 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.131695 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.113340 | | 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | -0.060494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192714 Printed all double excitations greater than 0.053490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5770 % Double Excitation Contribution : 4.4230 % ||T1||/||T2|| : 4.6486 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 | | 0.974745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.090802 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.140098 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.076442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.195527 Printed all double excitations greater than 0.042062 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129484 3.523432 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -103.858393602218896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8618 % Double Excitation Contribution : 7.1382 % ||T1||/||T2|| : 3.6068 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 | | 0.945637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.158407 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.131593 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.113153 | | 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | -0.060491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192730 Printed all double excitations greater than 0.053435 -------------------------- 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= 0.237458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1087411568 2.9589973983 2 0.1936402775 5.2692199894 3 0.2375598090 6.4643312362 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.879136205023812 @@ 1 2 -103.794237084373947 @@ 1 3 -103.750317552842603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3536 % Double Excitation Contribution (+/-): 0.0216 % / 0.6248 % ||T1||/||T2|| : 12.3976 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 | | 0.927213 | | 1 1 | 3 2 | 15 | | -0.297015 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.042283 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.025348 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.036860 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.025752 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.017441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0247 % Double Excitation Contribution (+/-): 0.0109 % / 0.9645 % ||T1||/||T2|| : 10.0762 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 | | 0.970282 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.074225 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.022234 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.042020 | | 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.023396 | | 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.023396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8547 % Double Excitation Contribution (+/-): 0.0373 % / 1.1079 % ||T1||/||T2|| : 9.2906 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 | | 0.284984 | | 1 1 | 3 2 | 15 | | 0.820832 | | 1 1 | 4 2 | 16 | | 0.477606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.033290 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.067929 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.032439 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.034109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021403 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= 0.237560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108741 2.958998 2 0.193640 5.269220 3 0.237560 6.464331 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -103.750317553386608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3536 % Double Excitation Contribution (+/-): 0.0216 % / 0.6248 % ||T1||/||T2|| : 12.3976 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 | | 0.927213 | | 1 1 | 3 2 | 15 | | -0.297015 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.042283 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.025348 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.036860 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.025752 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.017441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0247 % Double Excitation Contribution (+/-): 0.0109 % / 0.9645 % ||T1||/||T2|| : 10.0762 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 | | 0.970282 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.074225 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.022234 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.042020 | | 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.023396 | | 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.023396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8547 % Double Excitation Contribution (+/-): 0.0373 % / 1.1079 % ||T1||/||T2|| : 9.2906 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 | | 0.284984 | | 1 1 | 3 2 | 15 | | 0.820832 | | 1 1 | 4 2 | 16 | | 0.477606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.033290 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.067929 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.032439 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.034109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021403 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= 0.193640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108739 2.958937 2 0.193639 5.269179 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -103.794238583434819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3536 % Double Excitation Contribution (+/-): 0.0216 % / 0.6248 % ||T1||/||T2|| : 12.3975 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 | | 0.927215 | | 1 1 | 3 2 | 15 | | -0.297016 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.042284 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.025348 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.036860 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.025752 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.017441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0247 % Double Excitation Contribution (+/-): 0.0109 % / 0.9645 % ||T1||/||T2|| : 10.0761 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 | | 0.970279 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.074226 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.022234 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.042020 | | 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.023396 | | 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.023396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019752 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.108739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108735 2.958824 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -103.879142571247144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3536 % Double Excitation Contribution (+/-): 0.0216 % / 0.6248 % ||T1||/||T2|| : 12.3975 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 | | 0.927215 | | 1 1 | 3 2 | 15 | | -0.297016 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.042284 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.025348 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.036860 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.025752 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.017441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016080 ******************************************************************************* -------------------------- 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= 0.333474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1501992607 4.0871297920 2 0.2717614875 7.3950062504 3 0.3257496740 8.8640995346 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.837678101129271 @@ 2 2 -103.716115874345562 @@ 2 3 -103.662127687900480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7718 % Double Excitation Contribution : 9.2282 % ||T1||/||T2|| : 3.1363 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 | | 0.935243 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.169890 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.153851 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.091334 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.074806 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.081601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190548 Printed all double excitations greater than 0.060756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9689 % Double Excitation Contribution : 9.0311 % ||T1||/||T2|| : 3.1738 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 | | 0.930570 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.104572 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.127845 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095961 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.084131 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.117917 | | 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190755 Printed all double excitations greater than 0.060103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9008 % Double Excitation Contribution : 68.0992 % ||T1||/||T2|| : 0.6844 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 | | 0.163224 | | 2 1 | 2 2 | 7 | | -0.120486 | | 2 1 | 3 2 | 8 | | -0.526909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.490677 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.187791 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.517681 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.249401 | | 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.181580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.112962 Printed all double excitations greater than 0.165044 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= 0.325750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150201 4.087171 2 0.271763 7.395055 3 0.325768 8.864597 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -103.662109417914962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7724 % Double Excitation Contribution : 9.2276 % ||T1||/||T2|| : 3.1364 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 | | 0.935248 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.169879 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.153850 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.091328 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.074805 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.081602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190549 Printed all double excitations greater than 0.060754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9691 % Double Excitation Contribution : 9.0309 % ||T1||/||T2|| : 3.1738 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 | | 0.930573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.104563 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.127842 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095960 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.084132 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.117917 | | 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190755 Printed all double excitations greater than 0.060103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9005 % Double Excitation Contribution : 68.0995 % ||T1||/||T2|| : 0.6844 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 | | 0.163217 | | 2 1 | 2 2 | 7 | | -0.120479 | | 2 1 | 3 2 | 8 | | -0.526911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.490678 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.187792 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.517682 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.249402 | | 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.181580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.112961 Printed all double excitations greater than 0.165045 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= 0.271763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150212 4.087486 2 0.271776 7.395398 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -103.716101473102654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7806 % Double Excitation Contribution : 9.2194 % ||T1||/||T2|| : 3.1379 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 | | 0.935298 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.169778 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.153798 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.091266 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.074791 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.081593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190558 Printed all double excitations greater than 0.060727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9756 % Double Excitation Contribution : 9.0244 % ||T1||/||T2|| : 3.1751 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 | | 0.930612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.104511 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.127753 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095941 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.084117 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.117890 | | 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190762 Printed all double excitations greater than 0.060081 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150236 4.088133 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -103.837641232119424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8002 % Double Excitation Contribution : 9.1998 % ||T1||/||T2|| : 3.1416 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 | | 0.935405 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.169518 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.153665 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.091112 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.074751 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.081584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190578 Printed all double excitations greater than 0.060662 ******************************************************************************* -------------------------- 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= 0.334123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1127894691 3.0691575781 2 0.2312324263 6.2921543939 3 0.3238476816 8.8123436885 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.875087892783000 @@ 2 2 -103.756644935566669 @@ 2 3 -103.664029680303912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2485 % Double Excitation Contribution (+/-): 0.0153 % / 0.7362 % ||T1||/||T2|| : 11.4921 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 | | 0.862425 | | 2 1 | 2 2 | 7 | | -0.488051 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.048256 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.042065 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.024515 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.023418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5699 % Double Excitation Contribution (+/-): 0.0113 % / 1.4188 % ||T1||/||T2|| : 8.3021 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 | | 0.484137 | | 2 1 | 2 2 | 7 | | 0.841276 | | 2 1 | 3 2 | 8 | | 0.205793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.056892 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.057921 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.043104 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.037905 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.031120 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.032261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5782 % Double Excitation Contribution (+/-): 0.0391 % / 84.3827 % ||T1||/||T2|| : 0.4296 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 | | 0.191657 | | 2 1 | 2 2 | 7 | | -0.146935 | | 2 1 | 3 2 | 8 | | 0.311233 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.484568 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.630989 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.294358 | | 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.187179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.078939 Printed all double excitations greater than 0.183763 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= 0.323848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112789 3.069152 2 0.231232 6.292149 3 0.323877 8.813144 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -103.664000263728397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2486 % Double Excitation Contribution (+/-): 0.0153 % / 0.7361 % ||T1||/||T2|| : 11.4928 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 | | 0.862427 | | 2 1 | 2 2 | 7 | | -0.488049 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.048250 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.042063 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.024512 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.023418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5699 % Double Excitation Contribution (+/-): 0.0113 % / 1.4188 % ||T1||/||T2|| : 8.3022 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 | | 0.484135 | | 2 1 | 2 2 | 7 | | 0.841277 | | 2 1 | 3 2 | 8 | | 0.205796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.056895 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.057922 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.043099 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.037904 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.031118 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.032261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5778 % Double Excitation Contribution (+/-): 0.0391 % / 84.3831 % ||T1||/||T2|| : 0.4296 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 | | 0.191642 | | 2 1 | 2 2 | 7 | | -0.146940 | | 2 1 | 3 2 | 8 | | 0.311232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.484568 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.630992 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.294359 | | 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.187179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.078937 Printed all double excitations greater than 0.183763 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= 0.231232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112785 3.069037 2 0.231230 6.292102 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -103.756646871280878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2486 % Double Excitation Contribution (+/-): 0.0153 % / 0.7361 % ||T1||/||T2|| : 11.4927 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 | | 0.862441 | | 2 1 | 2 2 | 7 | | -0.488025 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.048251 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.042064 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.024513 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.023419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5699 % Double Excitation Contribution (+/-): 0.0113 % / 1.4188 % ||T1||/||T2|| : 8.3023 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 | | 0.484098 | | 2 1 | 2 2 | 7 | | 0.841298 | | 2 1 | 3 2 | 8 | | 0.205800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.056896 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.057922 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.043097 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.037902 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.031117 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.032260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023917 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112792 3.069237 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -103.875084966401005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2508 % Double Excitation Contribution (+/-): 0.0152 % / 0.7340 % ||T1||/||T2|| : 11.5095 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 | | 0.862467 | | 2 1 | 2 2 | 7 | | -0.488002 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.048144 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.042014 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.024469 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.023413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017312 ******************************************************************************* -------------------------- 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= 0.333474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1501992607 4.0871297920 2 0.2717614875 7.3950062504 3 0.3257496740 8.8640995346 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.837678101129271 @@ 3 2 -103.716115874345562 @@ 3 3 -103.662127687900480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7718 % Double Excitation Contribution : 9.2282 % ||T1||/||T2|| : 3.1363 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 | | 0.935243 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.169890 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.153851 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.091334 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.074806 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.081601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190548 Printed all double excitations greater than 0.060756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9689 % Double Excitation Contribution : 9.0311 % ||T1||/||T2|| : 3.1738 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 | | 0.930570 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.104572 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.127845 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095961 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.084131 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.117917 | | 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190755 Printed all double excitations greater than 0.060103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9008 % Double Excitation Contribution : 68.0992 % ||T1||/||T2|| : 0.6844 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 | | 0.163224 | | 3 1 | 2 2 | 7 | | -0.120486 | | 3 1 | 3 2 | 8 | | -0.526909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.490677 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.187791 | | 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.181580 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.517681 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.249401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.112962 Printed all double excitations greater than 0.165044 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= 0.325750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150201 4.087171 2 0.271763 7.395055 3 0.325768 8.864597 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -103.662109417914962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7724 % Double Excitation Contribution : 9.2276 % ||T1||/||T2|| : 3.1364 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 | | 0.935248 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.169879 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.153850 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.091328 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.074805 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.081602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190549 Printed all double excitations greater than 0.060754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9691 % Double Excitation Contribution : 9.0309 % ||T1||/||T2|| : 3.1738 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 | | 0.930573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.104563 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.127842 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095960 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.084132 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.117917 | | 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190755 Printed all double excitations greater than 0.060103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9005 % Double Excitation Contribution : 68.0995 % ||T1||/||T2|| : 0.6844 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 | | 0.163217 | | 3 1 | 2 2 | 7 | | -0.120479 | | 3 1 | 3 2 | 8 | | -0.526911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.490678 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.187792 | | 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.181580 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.517682 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.249402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.112961 Printed all double excitations greater than 0.165045 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= 0.271763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150212 4.087486 2 0.271776 7.395398 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -103.716101473102668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7806 % Double Excitation Contribution : 9.2194 % ||T1||/||T2|| : 3.1379 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 | | 0.935298 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.169778 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.153798 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.091266 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.074791 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.081593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190558 Printed all double excitations greater than 0.060727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9756 % Double Excitation Contribution : 9.0244 % ||T1||/||T2|| : 3.1751 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 | | 0.930612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.104511 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.127753 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095941 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.084117 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.117890 | | 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190762 Printed all double excitations greater than 0.060081 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150236 4.088133 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -103.837641232119424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8002 % Double Excitation Contribution : 9.1998 % ||T1||/||T2|| : 3.1416 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 | | 0.935405 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.169518 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.153665 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.091112 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.074751 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.081584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190578 Printed all double excitations greater than 0.060662 ******************************************************************************* -------------------------- 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= 0.334123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1127894691 3.0691575781 2 0.2312324263 6.2921543939 3 0.3238476816 8.8123436885 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.875087892783000 @@ 3 2 -103.756644935566683 @@ 3 3 -103.664029680303912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2485 % Double Excitation Contribution (+/-): 0.0153 % / 0.7362 % ||T1||/||T2|| : 11.4921 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 | | 0.862425 | | 3 1 | 2 2 | 7 | | -0.488051 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.048256 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.042065 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.024515 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.023418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5699 % Double Excitation Contribution (+/-): 0.0113 % / 1.4188 % ||T1||/||T2|| : 8.3021 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 | | 0.484137 | | 3 1 | 2 2 | 7 | | 0.841276 | | 3 1 | 3 2 | 8 | | 0.205793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.056892 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.057921 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.043104 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.037905 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.031120 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.032261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5782 % Double Excitation Contribution (+/-): 0.0391 % / 84.3827 % ||T1||/||T2|| : 0.4296 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 | | 0.191657 | | 3 1 | 2 2 | 7 | | -0.146935 | | 3 1 | 3 2 | 8 | | 0.311233 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.484568 | | 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.187179 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.630989 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.294358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.078939 Printed all double excitations greater than 0.183763 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= 0.323848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112789 3.069152 2 0.231232 6.292149 3 0.323877 8.813144 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -103.664000263728397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2486 % Double Excitation Contribution (+/-): 0.0153 % / 0.7361 % ||T1||/||T2|| : 11.4928 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 | | 0.862427 | | 3 1 | 2 2 | 7 | | -0.488049 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.048250 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.042063 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.024512 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.023418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5699 % Double Excitation Contribution (+/-): 0.0113 % / 1.4188 % ||T1||/||T2|| : 8.3022 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 | | 0.484135 | | 3 1 | 2 2 | 7 | | 0.841277 | | 3 1 | 3 2 | 8 | | 0.205796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.056895 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.057922 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.043099 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.037904 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.031118 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.032261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5778 % Double Excitation Contribution (+/-): 0.0391 % / 84.3831 % ||T1||/||T2|| : 0.4296 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 | | 0.191642 | | 3 1 | 2 2 | 7 | | -0.146940 | | 3 1 | 3 2 | 8 | | 0.311232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.484568 | | 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.187179 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.630992 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.294359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.078937 Printed all double excitations greater than 0.183763 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= 0.231232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112785 3.069037 2 0.231230 6.292102 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -103.756646871280878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2486 % Double Excitation Contribution (+/-): 0.0153 % / 0.7361 % ||T1||/||T2|| : 11.4927 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 | | 0.862441 | | 3 1 | 2 2 | 7 | | -0.488025 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.048251 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.042064 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.024513 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.023419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5699 % Double Excitation Contribution (+/-): 0.0113 % / 1.4188 % ||T1||/||T2|| : 8.3023 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 | | 0.484098 | | 3 1 | 2 2 | 7 | | 0.841298 | | 3 1 | 3 2 | 8 | | 0.205800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.056896 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.057922 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.043097 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.037902 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.031117 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.032260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023917 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112792 3.069237 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -103.875084966401005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2508 % Double Excitation Contribution (+/-): 0.0152 % / 0.7340 % ||T1||/||T2|| : 11.5095 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 | | 0.862467 | | 3 1 | 2 2 | 7 | | -0.488002 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.048144 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.042014 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.024469 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.023413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017312 ******************************************************************************* -------------------------- 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= 0.436610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2986790687 8.1274708929 2 0.3915832567 10.6555224477 3 0.4286248962 11.6634767312 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.689198293201358 @@ 4 2 -103.596294105188974 @@ 4 3 -103.559252465713513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.2669 % Double Excitation Contribution : 59.7331 % ||T1||/||T2|| : 0.8210 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 | | 0.634444 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.442003 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.373951 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.373951 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.286241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.126912 Printed all double excitations greater than 0.154574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.0276 % Double Excitation Contribution : 62.9724 % ||T1||/||T2|| : 0.7668 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 | | 0.608358 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.603625 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.242981 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.242981 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.204006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.121701 Printed all double excitations greater than 0.158710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0251 % Double Excitation Contribution : 99.9749 % ||T1||/||T2|| : 0.0158 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 | | 0.010630 | | 3 2 | 1 1 | 5 | | -0.010630 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.661013 | | 3 2 1 1 | 3 1 2 2 | 8 6 | 128 | 0.245103 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.661013 | | 3 2 1 1 | 1 3 2 2 | 6 8 | 174 | -0.245103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.003168 Printed all double excitations greater than 0.199975 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= 0.428625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298691 8.127798 2 0.391597 10.655909 3 0.428644 11.663997 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.559233345253702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.2757 % Double Excitation Contribution : 59.7243 % ||T1||/||T2|| : 0.8212 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 | | 0.634514 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.441934 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.373923 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.373923 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.286258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.126926 Printed all double excitations greater than 0.154563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.0201 % Double Excitation Contribution : 62.9799 % ||T1||/||T2|| : 0.7667 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 | | 0.608296 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.603669 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.243018 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.243018 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.204002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.121688 Printed all double excitations greater than 0.158720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0251 % Double Excitation Contribution : 99.9749 % ||T1||/||T2|| : 0.0158 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 | | 0.010630 | | 3 2 | 1 1 | 5 | | -0.010630 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.661013 | | 3 2 1 1 | 3 1 2 2 | 8 6 | 128 | 0.245103 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.661013 | | 3 2 1 1 | 1 3 2 2 | 6 8 | 174 | -0.245103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.003168 Printed all double excitations greater than 0.199975 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= 0.391597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298746 8.129297 2 0.391663 10.657690 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.596214462451798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3218 % Double Excitation Contribution : 59.6782 % ||T1||/||T2|| : 0.8220 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 | | 0.634876 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.441621 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.373778 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.373778 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.286274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.126999 Printed all double excitations greater than 0.154503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.9910 % Double Excitation Contribution : 63.0090 % ||T1||/||T2|| : 0.7662 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 | | 0.608056 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.603808 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.243224 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.243224 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.203985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.121640 Printed all double excitations greater than 0.158756 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298878 8.132896 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298878 8.132891 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -103.688999091183661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4368 % Double Excitation Contribution : 59.5632 % ||T1||/||T2|| : 0.8239 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 | | 0.635781 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.440963 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.373402 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.373402 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.286143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.127180 Printed all double excitations greater than 0.154354 ******************************************************************************* -------------------------- 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= 0.440678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3231126848 8.7923434103 2 0.3369169117 9.1679755307 3 0.4328684973 11.7789509923 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.664764677028472 @@ 4 2 -103.650960450181529 @@ 4 3 -103.555008864570809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1221 % Double Excitation Contribution (+/-): 0.0575 % / 99.8204 % ||T1||/||T2|| : 0.0350 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 | | 0.020963 | | 2 3 | 2 1 | 11 | | -0.012888 | | 3 2 | 1 1 | 5 | | -0.020963 | | 3 2 | 2 1 | 6 | | 0.012888 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.658638 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.472296 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.472296 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.258516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.006990 Printed all double excitations greater than 0.199878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9713 % Double Excitation Contribution (+/-): 0.0117 % / 1.0169 % ||T1||/||T2|| : 9.8089 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 | | 0.994739 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.061050 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.044531 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.037691 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.026668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6306 % Double Excitation Contribution (+/-): 0.0438 % / 97.3256 % ||T1||/||T2|| : 0.1644 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 | | 0.159087 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | 0.645860 | | 3 2 1 1 | 3 1 2 2 | 8 6 | (-) 128 | 0.237015 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.645867 | | 3 2 1 1 | 1 3 2 2 | 6 8 | (-) 174 | -0.237018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.032439 Printed all double excitations greater than 0.197352 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= 0.432868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323134 8.792930 2 0.336917 9.167975 3 0.432887 11.779446 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.554990686877645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1221 % Double Excitation Contribution (+/-): 0.0575 % / 99.8204 % ||T1||/||T2|| : 0.0350 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 | | 0.020963 | | 2 3 | 2 1 | 11 | | -0.012888 | | 3 2 | 1 1 | 5 | | -0.020963 | | 3 2 | 2 1 | 6 | | 0.012888 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.658638 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.472296 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.472296 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.258516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.006990 Printed all double excitations greater than 0.199878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9714 % Double Excitation Contribution (+/-): 0.0117 % / 1.0169 % ||T1||/||T2|| : 9.8092 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 | | 0.994739 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.061049 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.044531 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.037691 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.026668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6299 % Double Excitation Contribution (+/-): 0.0438 % / 97.3263 % ||T1||/||T2|| : 0.1643 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 | | 0.159064 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | 0.645862 | | 3 2 1 1 | 3 1 2 2 | 8 6 | (-) 128 | 0.237016 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.645869 | | 3 2 1 1 | 1 3 2 2 | 6 8 | (-) 174 | -0.237019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.032434 Printed all double excitations greater than 0.197353 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= 0.336917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323392 8.799955 2 0.336916 9.167950 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.650961388820733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1228 % Double Excitation Contribution (+/-): 0.0574 % / 99.8198 % ||T1||/||T2|| : 0.0351 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 | | 0.021022 | | 2 3 | 2 1 | 11 | | -0.012910 | | 3 2 | 1 1 | 5 | | -0.021022 | | 3 2 | 2 1 | 6 | | 0.012910 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.658533 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.472306 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.472306 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.258472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.007008 Printed all double excitations greater than 0.199877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9714 % Double Excitation Contribution (+/-): 0.0117 % / 1.0169 % ||T1||/||T2|| : 9.8092 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 | | 0.994739 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.061049 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.044531 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.037691 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.026668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020284 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323427 8.800904 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -103.664450065610581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1228 % Double Excitation Contribution (+/-): 0.0574 % / 99.8198 % ||T1||/||T2|| : 0.0351 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 | | 0.021022 | | 2 3 | 2 1 | 11 | | -0.012910 | | 3 2 | 1 1 | 5 | | -0.021022 | | 3 2 | 2 1 | 6 | | 0.012910 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.658533 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.472306 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.472306 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.258472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.007008 Printed all double excitations greater than 0.199877 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -103.8306058476 Total MP2 energy: -103.9678846153 Total CC2 energy: -103.9685768120 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1322349 | 3.59829 | 29022.203 | 97.42 | | ^1A1 | 2 | 0.2163718 | 5.88778 | 47488.125 | 98.68 | | ^1A1 | 3 | 0.2771447 | 7.54149 | 60826.236 | 97.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1043667 | 2.83996 | 22905.847 | 99.78 | | ^3A1 | 2 | 0.1904774 | 5.18315 | 41804.946 | 99.73 | | ^3A1 | 3 | 0.2353001 | 6.40284 | 51642.398 | 99.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1542176 | 4.19647 | 33846.842 | 96.73 | | ^1B1 | 2 | 0.2764044 | 7.52135 | 60663.755 | 97.14 | | ^1B1 | 3 | 0.3764191 | 10.24288 | 82614.440 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1086960 | 2.95777 | 23856.022 | 99.79 | | ^3B1 | 2 | 0.2301548 | 6.26283 | 50513.144 | 99.61 | | ^3B1 | 3 | 0.3432274 | 9.33969 | 75329.711 | 99.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1542176 | 4.19647 | 33846.842 | 96.73 | | ^1B2 | 2 | 0.2764044 | 7.52135 | 60663.755 | 97.14 | | ^1B2 | 3 | 0.3764191 | 10.24288 | 82614.440 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1086960 | 2.95777 | 23856.022 | 99.79 | | ^3B2 | 2 | 0.2301548 | 6.26283 | 50513.144 | 99.61 | | ^3B2 | 3 | 0.3432274 | 9.33969 | 75329.711 | 99.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3593055 | 9.77720 | 78858.447 | 94.47 | | ^1A2 | 2 | 0.5815375 | 15.82444 | 127632.720 | 1.07 | | ^1A2 | 3 | 0.7233986 | 19.68468 | 158767.634 | 0.04 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3338879 | 9.08555 | 73279.918 | 99.87 | | ^3A2 | 2 | 0.5789635 | 15.75440 | 127067.795 | 0.04 | | ^3A2 | 3 | 0.7233754 | 19.68404 | 158762.538 | 0.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -103.8363419257 2 ^1A1 -103.7522049939 3 ^1A1 -103.6914320867 1 ^3A1 -103.8642100945 2 ^3A1 -103.7780994592 3 ^3A1 -103.7332767334 1 ^1B1 -103.8143592490 2 ^1B1 -103.6921724056 3 ^1B1 -103.5921577217 1 ^3B1 -103.8598807781 2 ^3B1 -103.7384219923 3 ^3B1 -103.6253493907 1 ^1B2 -103.8143592490 2 ^1B2 -103.6921724056 3 ^1B2 -103.5921577217 1 ^3B2 -103.8598807781 2 ^3B2 -103.7384219923 3 ^3B2 -103.6253493907 1 ^1A2 -103.6092712885 2 ^1A2 -103.3870393451 3 ^1A2 -103.2451782383 1 ^3A2 -103.6346889375 2 ^3A2 -103.3896133339 3 ^3A2 -103.2452014550 Total SCF energy: -103.8306058476 Total RSTAR energy: -103.9685768120 Total CCSD energy: -103.9863721550 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1296026 | 3.52667 | 28444.490 | 93.43 | | ^1A1 | 2 | 0.2159340 | 5.87586 | 47392.033 | 95.79 | | ^1A1 | 3 | 0.2759613 | 7.50929 | 60566.502 | 93.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1082524 | 2.94570 | 23758.660 | 99.39 | | ^3A1 | 2 | 0.1934223 | 5.26329 | 42451.297 | 99.09 | | ^3A1 | 3 | 0.2374583 | 6.46157 | 52116.066 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1505249 | 4.09599 | 33036.405 | 91.37 | | ^1B1 | 2 | 0.2721143 | 7.40461 | 59722.181 | 91.57 | | ^1B1 | 3 | 0.3334741 | 9.07429 | 73189.111 | 37.72 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1123907 | 3.05831 | 24666.907 | 99.30 | | ^3B1 | 2 | 0.2311760 | 6.29062 | 50737.269 | 98.67 | | ^3B1 | 3 | 0.3341234 | 9.09196 | 73331.609 | 41.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1505249 | 4.09599 | 33036.405 | 91.37 | | ^1B2 | 2 | 0.2721143 | 7.40461 | 59722.181 | 91.57 | | ^1B2 | 3 | 0.3334741 | 9.07429 | 73189.111 | 37.72 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1123907 | 3.05831 | 24666.907 | 99.30 | | ^3B2 | 2 | 0.2311760 | 6.29062 | 50737.269 | 98.67 | | ^3B2 | 3 | 0.3341234 | 9.09196 | 73331.609 | 41.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3034617 | 8.25761 | 66602.147 | 44.80 | | ^1A2 | 2 | 0.3973312 | 10.81193 | 87204.129 | 34.84 | | ^1A2 | 3 | 0.4366096 | 11.88075 | 95824.739 | 0.03 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3324122 | 9.04540 | 72956.038 | 0.14 | | ^3A2 | 2 | 0.3367167 | 9.16253 | 73900.770 | 99.06 | | ^3A2 | 3 | 0.4406780 | 11.99146 | 96717.644 | 2.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -103.8567695215 2 ^1A1 -103.7704381625 3 ^1A1 -103.7104108635 1 ^3A1 -103.8781197349 2 ^3A1 -103.7929498133 3 ^3A1 -103.7489138819 1 ^1B1 -103.8358472151 2 ^1B1 -103.7142578746 3 ^1B1 -103.6528980259 1 ^3B1 -103.8739814559 2 ^3B1 -103.7551961460 3 ^3B1 -103.6522487582 1 ^1B2 -103.8358472151 2 ^1B2 -103.7142578746 3 ^1B2 -103.6528980259 1 ^3B2 -103.8739814559 2 ^3B2 -103.7551961460 3 ^3B2 -103.6522487582 1 ^1A2 -103.6829104416 2 ^1A2 -103.5890409051 3 ^1A2 -103.5497625167 1 ^3A2 -103.6539599841 2 ^3A2 -103.6496554689 3 ^3A2 -103.5456941388 Total SCF energy: -103.8306058476 Total RSTAR energy: -103.9863721550 Total CC3 energy: -103.9878773619 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1294838 | 3.52343 | 28418.400 | 92.86 | | ^1A1 | 2 | 0.2156353 | 5.86774 | 47326.488 | 95.58 | | ^1A1 | 3 | 0.2756523 | 7.50088 | 60498.689 | 92.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1087348 | 2.95882 | 23864.528 | 99.35 | | ^3A1 | 2 | 0.1936388 | 5.26918 | 42498.799 | 99.02 | | ^3A1 | 3 | 0.2375598 | 6.46433 | 52138.351 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1502361 | 4.08813 | 32973.019 | 90.80 | | ^1B1 | 2 | 0.2717759 | 7.39540 | 59647.912 | 90.98 | | ^1B1 | 3 | 0.3257679 | 8.86460 | 71497.799 | 31.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1127924 | 3.06924 | 24755.069 | 99.25 | | ^3B1 | 2 | 0.2312305 | 6.29210 | 50749.226 | 98.57 | | ^3B1 | 3 | 0.3238771 | 8.81314 | 71082.806 | 15.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1502361 | 4.08813 | 32973.019 | 90.80 | | ^1B2 | 2 | 0.2717759 | 7.39540 | 59647.912 | 90.98 | | ^1B2 | 3 | 0.3257679 | 8.86460 | 71497.799 | 31.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1127924 | 3.06924 | 24755.069 | 99.25 | | ^3B2 | 2 | 0.2312305 | 6.29210 | 50749.226 | 98.57 | | ^3B2 | 3 | 0.3238771 | 8.81314 | 71082.806 | 15.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2988783 | 8.13289 | 65596.198 | 40.44 | | ^1A2 | 2 | 0.3916629 | 10.65769 | 85960.070 | 36.99 | | ^1A2 | 3 | 0.4286440 | 11.66400 | 94076.487 | 0.03 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3234273 | 8.80090 | 70984.086 | 0.12 | | ^3A2 | 2 | 0.3369160 | 9.16795 | 73944.508 | 98.97 | | ^3A2 | 3 | 0.4328867 | 11.77945 | 95007.643 | 2.63 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -103.8583936022 2 ^1A1 -103.7722420120 3 ^1A1 -103.7122250481 1 ^3A1 -103.8791425712 2 ^3A1 -103.7942385834 3 ^3A1 -103.7503175534 1 ^1B1 -103.8376412321 2 ^1B1 -103.7161014731 3 ^1B1 -103.6621094179 1 ^3B1 -103.8750849664 2 ^3B1 -103.7566468713 3 ^3B1 -103.6640002637 1 ^1B2 -103.8376412321 2 ^1B2 -103.7161014731 3 ^1B2 -103.6621094179 1 ^3B2 -103.8750849664 2 ^3B2 -103.7566468713 3 ^3B2 -103.6640002637 1 ^1A2 -103.6889990912 2 ^1A2 -103.5962144625 3 ^1A2 -103.5592333453 1 ^3A2 -103.6644500656 2 ^3A2 -103.6509613888 3 ^3A2 -103.5549906869 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 407.201 65.698 Date and time (Linux) : Wed Oct 9 16:44:51 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 minutes 47 seconds Total wall time used in DALTON: 1 minute 6 seconds Date and time (Linux) : Wed Oct 9 16:44:51 2019 Host name : nazare062.cluster