************************************************************************ *************** 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 16:32:34 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 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: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.412946 -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 16:32:34 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 : 0.037 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 16:32:34 2019 Host name : nazare076.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0035 -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 : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:32:34 2019 Host name : nazare076.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -104.0023820155646206 Iter. 1: Coupled cluster CC2 energy : -104.0023642296704907 Iter. 2: Coupled cluster CC2 energy : -104.0032875972486579 Iter. 3: Coupled cluster CC2 energy : -104.0033464786080515 Iter. 4: Coupled cluster CC2 energy : -104.0033269512136513 Iter. 5: Coupled cluster CC2 energy : -104.0033267797944632 Iter. 6: Coupled cluster CC2 energy : -104.0033279666649264 Iter. 7: Coupled cluster CC2 energy : -104.0033276470429513 Iter. 8: Coupled cluster CC2 energy : -104.0033276080101388 Iter. 9: Coupled cluster CC2 energy : -104.0033275990855657 CC2 energy converged to within 0.10D-07 is -104.003327599086 Final 2-norm of the CC vector function: 6.87621707D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -103.8306058476 Total MP2 energy: -104.0023820156 Total CC2 energy: -104.0033275991 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1320540953 3.5933747232 2 0.2163993171 5.8885249605 3 0.2767589345 7.5309937001 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.871273503802954 @@ 1 2 -103.786928281982924 @@ 1 3 -103.726568664589479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4168 % Double Excitation Contribution : 2.5832 % ||T1||/||T2|| : 6.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.970137 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.107785 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.075669 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.040749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197400 Printed all double excitations greater than 0.032145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6734 % Double Excitation Contribution : 1.3266 % ||T1||/||T2|| : 8.6246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.991911 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.037381 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.084113 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.028224 | | 2 2 1 1 | 1 1 4 4 | 16 16 | 1847 | 0.027815 | | 3 3 1 1 | 1 1 4 4 | 16 16 | 2442 | 0.027815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6222 % Double Excitation Contribution : 2.3778 % ||T1||/||T2|| : 6.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 4 | 39 | | 0.962806 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.043959 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.035941 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.071438 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.034907 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.037430 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.038391 | | 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | 0.036647 | | 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | 0.036647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197608 Printed all double excitations greater than 0.030840 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1044286846 2.8416490603 2 0.1906043427 5.1866080006 3 0.2353686808 6.4047076029 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.898898914445454 @@ 1 2 -103.812723256411374 @@ 1 3 -103.767958918333932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7760 % Double Excitation Contribution (+/-): 0.0203 % / 0.2037 % ||T1||/||T2|| : 21.1074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.925395 | | 1 1 | 2 4 | 38 | | 0.206892 | | 1 1 | 3 4 | 39 | | -0.301458 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.024782 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.011327 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.017884 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.014465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199776 Printed all double excitations greater than 0.009465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7238 % Double Excitation Contribution (+/-): 0.0117 % / 0.2645 % ||T1||/||T2|| : 19.0001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.969239 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.038464 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.024129 | | 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.012071 | | 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.012071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199724 Printed all double excitations greater than 0.010512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6777 % Double Excitation Contribution (+/-): 0.0353 % / 0.2870 % ||T1||/||T2|| : 17.5866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.302793 | | 1 1 | 3 4 | 39 | | 0.813540 | | 1 1 | 4 4 | 40 | | 0.487261 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.020046 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.030784 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.018243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199677 Printed all double excitations greater than 0.011354 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.941 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1542258185 4.1966980021 2 0.2763761097 7.5205765063 3 0.3763920834 10.2421495959 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.849101780593585 @@ 2 2 -103.726951489430846 @@ 2 3 -103.626935515653358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7247 % Double Excitation Contribution : 3.2753 % ||T1||/||T2|| : 5.4343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.969904 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.103584 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.097420 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.039027 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.045813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196697 Printed all double excitations greater than 0.036196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1312 % Double Excitation Contribution : 2.8688 % ||T1||/||T2|| : 5.8187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | 0.969228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.049005 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.056542 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.044499 | | 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.054823 | | 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.036009 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.041580 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.065590 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.034911 | | 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.054823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197110 Printed all double excitations greater than 0.033875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2686 % Double Excitation Contribution : 3.7314 % ||T1||/||T2|| : 5.0793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 18 | | -0.974607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.093355 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.067630 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.105910 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.063191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038634 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 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 0.1088263997 2.9613169745 2 0.2303083156 6.2670080617 3 0.3431454145 9.3374617132 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.894501199381580 @@ 2 2 -103.773019283515652 @@ 2 3 -103.660182184610647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7861 % Double Excitation Contribution (+/-): 0.0146 % / 0.1993 % ||T1||/||T2|| : 21.6006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.861395 | | 2 1 | 2 4 | 17 | | -0.494573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | 0.009628 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.024554 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.022514 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.011235 | | 4 3 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.009628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199786 Printed all double excitations greater than 0.009249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6049 % Double Excitation Contribution (+/-): 0.0125 % / 0.3826 % ||T1||/||T2|| : 15.8768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.499861 | | 2 1 | 2 4 | 17 | | 0.837136 | | 2 1 | 3 4 | 18 | | 0.210221 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.028879 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.030182 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.025544 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.022243 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.016890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.199604 Printed all double excitations greater than 0.012572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7861 % Double Excitation Contribution (+/-): 0.0157 % / 0.1982 % ||T1||/||T2|| : 21.5977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | -0.230039 | | 2 1 | 3 4 | 18 | | 0.971652 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.011657 | | 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.025390 | | 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | -0.017588 | | 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.013564 | | 2 1 1 1 | 1 7 2 3 | 6 31 | (-) 1026 | 0.010300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.199786 Printed all double excitations greater than 0.009250 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.941 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1542258185 4.1966980021 2 0.2763761097 7.5205765063 3 0.3763920834 10.2421495959 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.849101780593585 @@ 3 2 -103.726951489430846 @@ 3 3 -103.626935515653358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7247 % Double Excitation Contribution : 3.2753 % ||T1||/||T2|| : 5.4343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.969904 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.103584 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.097420 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.039027 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.045813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196697 Printed all double excitations greater than 0.036196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1312 % Double Excitation Contribution : 2.8688 % ||T1||/||T2|| : 5.8187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | 0.969228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.049005 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.056542 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.044499 | | 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.054823 | | 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.036009 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.041580 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.065590 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.034911 | | 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.054823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197110 Printed all double excitations greater than 0.033875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2686 % Double Excitation Contribution : 3.7314 % ||T1||/||T2|| : 5.0793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 18 | | -0.974607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.093355 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.067630 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.105910 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.063191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038634 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 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 0.1088263997 2.9613169745 2 0.2303083156 6.2670080617 3 0.3431454145 9.3374617132 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.894501199381580 @@ 3 2 -103.773019283515666 @@ 3 3 -103.660182184610647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7861 % Double Excitation Contribution (+/-): 0.0146 % / 0.1993 % ||T1||/||T2|| : 21.6006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.861395 | | 3 1 | 2 4 | 17 | | -0.494573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | -0.009628 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.024554 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.022514 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.011235 | | 4 2 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.009628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199786 Printed all double excitations greater than 0.009249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6049 % Double Excitation Contribution (+/-): 0.0125 % / 0.3826 % ||T1||/||T2|| : 15.8768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.499861 | | 3 1 | 2 4 | 17 | | 0.837136 | | 3 1 | 3 4 | 18 | | 0.210221 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.028879 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.030182 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.025544 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.022243 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.016890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.199604 Printed all double excitations greater than 0.012572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7861 % Double Excitation Contribution (+/-): 0.0157 % / 0.1982 % ||T1||/||T2|| : 21.5977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | -0.230039 | | 3 1 | 3 4 | 18 | | 0.971652 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.011657 | | 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.025390 | | 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | -0.017588 | | 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.013564 | | 3 1 1 1 | 1 7 2 3 | 6 31 | (-) 1026 | 0.010300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.199786 Printed all double excitations greater than 0.009250 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.544 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.545 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3593215318 9.7776362574 2 0.5815357009 15.8243913889 3 0.7233940902 19.6845545231 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.644006067262382 @@ 4 2 -103.421791898189269 @@ 4 3 -103.279933508907249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4606 % Double Excitation Contribution : 5.5394 % ||T1||/||T2|| : 4.1295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.971876 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.109879 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.094573 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.094573 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.115749 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.048536 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.050236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.194382 Printed all double excitations greater than 0.047072 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 : 1.0731 % Double Excitation Contribution : 98.9269 % ||T1||/||T2|| : 0.1042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.103048 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.993592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9989 Printed all single excitations greater than 0.020718 Printed all double excitations greater than 0.198924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0452 % Double Excitation Contribution : 99.9548 % ||T1||/||T2|| : 0.0213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.014338 | | 2 3 | 2 1 | 15 | | 0.004533 | | 3 2 | 1 1 | 9 | | -0.014337 | | 3 2 | 2 1 | 10 | | -0.004537 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.706942 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.706942 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004254 Printed all double excitations greater than 0.199955 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 7 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 0.3339107512 9.0861737430 2 0.5789622795 15.7543650305 3 0.7233464558 19.6832583260 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.669416847875709 @@ 4 2 -103.424365319588205 @@ 4 3 -103.279981143272508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8684 % Double Excitation Contribution (+/-): 0.0105 % / 0.1211 % ||T1||/||T2|| : 27.5466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.999229 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.020472 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.016808 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.010098 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.008512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.199868 Printed all double excitations greater than 0.007256 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 : 0.0459 % Double Excitation Contribution (+/-): 0.0001 % / 99.9540 % ||T1||/||T2|| : 0.0214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.015071 | | 3 2 | 1 1 | 9 | | -0.015073 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.999768 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004284 Printed all double excitations greater than 0.199954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2579 % Double Excitation Contribution (+/-): 0.0008 % / 99.7413 % ||T1||/||T2|| : 0.0508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.031940 | | 2 3 | 2 1 | 15 | | 0.016337 | | 3 2 | 1 1 | 9 | | 0.031887 | | 3 2 | 2 1 | 10 | | -0.016347 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.705575 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.706793 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010157 Printed all double excitations greater than 0.199742 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -104.0033275990855657 Iter. 1: Coupled cluster CCSD energy : -104.0169057378352875 Iter. 2: Coupled cluster CCSD energy : -104.0214160830091714 Iter. 3: Coupled cluster CCSD energy : -104.0212491320578607 Iter. 4: Coupled cluster CCSD energy : -104.0212482624322234 Iter. 5: Coupled cluster CCSD energy : -104.0212467039120696 Iter. 6: Coupled cluster CCSD energy : -104.0212470987162447 Iter. 7: Coupled cluster CCSD energy : -104.0212472412464138 Iter. 8: Coupled cluster CCSD energy : -104.0212471441369217 Iter. 9: Coupled cluster CCSD energy : -104.0212471746110339 Iter. 10: Coupled cluster CCSD energy : -104.0212471673688412 CCSD energy converged to within 0.10D-07 is -104.021247167369 Final 2-norm of the CC vector function: 7.21855540D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -103.8306058476 Total RSTAR energy: -104.0033275991 Total CCSD energy: -104.0212471674 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3130 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1295453600 3.5251085635 2 0.2159444929 5.8761485632 3 0.2758752289 7.5069468469 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.891701807373011 @@ 1 2 -103.805302674511893 @@ 1 3 -103.745371938496106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5624 % Double Excitation Contribution : 6.4376 % ||T1||/||T2|| : 3.8123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.949049 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.149680 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.125961 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.103215 | | 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | -0.059160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193455 Printed all double excitations greater than 0.050745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8712 % Double Excitation Contribution : 4.1288 % ||T1||/||T2|| : 4.8187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.976402 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.086195 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.135738 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.074281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.195828 Printed all double excitations greater than 0.040639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9353 % Double Excitation Contribution : 6.0647 % ||T1||/||T2|| : 3.9356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 4 | 39 | | 0.942336 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.062940 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.074920 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.077184 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.054134 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.070870 | | 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | 0.083263 | | 2 2 1 1 | 2 2 4 4 | 17 17 | 1864 | -0.053388 | | 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | 0.083263 | | 3 3 1 1 | 2 2 4 4 | 17 17 | 2459 | -0.053388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193840 Printed all double excitations greater than 0.049253 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1082205182 2.9448300996 2 0.1934621174 5.2643720064 3 0.2376867777 6.4677862294 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.913026649187373 @@ 1 2 -103.827785049978672 @@ 1 3 -103.783560389677660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3997 % Double Excitation Contribution (+/-): 0.0218 % / 0.5784 % ||T1||/||T2|| : 12.8683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.927528 | | 1 1 | 3 4 | 39 | | -0.297502 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.040440 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.023873 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.035289 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.025116 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.016532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1057 % Double Excitation Contribution (+/-): 0.0112 % / 0.8831 % ||T1||/||T2|| : 10.5270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.970151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.070458 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.020228 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.041236 | | 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.022486 | | 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.022486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9867 % Double Excitation Contribution (+/-): 0.0369 % / 0.9764 % ||T1||/||T2|| : 9.8836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.286957 | | 1 1 | 3 4 | 39 | | 0.821748 | | 1 1 | 4 4 | 40 | | 0.476164 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.032216 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.062244 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.029414 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.032225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020133 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1506194976 4.0985650178 2 0.2721746155 7.4062480353 3 0.3345534896 9.1036635438 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.870627669803682 @@ 2 2 -103.749072551842644 @@ 2 3 -103.686693677785428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5330 % Double Excitation Contribution : 8.4670 % ||T1||/||T2|| : 3.2879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.939579 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.160519 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.148715 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.084185 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.072665 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.080457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191346 Printed all double excitations greater than 0.058196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7187 % Double Excitation Contribution : 8.2813 % ||T1||/||T2|| : 3.3280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | 0.935354 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.093970 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.117399 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.092053 | | 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.083875 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.113083 | | 1 1 2 1 | 7 3 1 3 | 27 27 | 911 | 0.058625 | | 4 3 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.058625 | | 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.083875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.191540 Printed all double excitations greater than 0.057555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6502 % Double Excitation Contribution : 61.3498 % ||T1||/||T2|| : 0.7937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.154365 | | 2 1 | 3 4 | 18 | | -0.590298 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.469800 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.180748 | | 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.173541 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.485240 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.228828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.124339 Printed all double excitations greater than 0.156652 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1123951012 3.0584262829 2 0.2312739391 6.2932840145 3 0.3354001703 9.1267028972 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.908852066138508 @@ 2 2 -103.789973228271194 @@ 2 3 -103.685846997103013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3171 % Double Excitation Contribution (+/-): 0.0157 % / 0.6672 % ||T1||/||T2|| : 12.0597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.862988 | | 2 1 | 2 4 | 17 | | -0.487853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | 0.016796 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.045243 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.040253 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.022394 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.022822 | | 4 3 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.016796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.016527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6944 % Double Excitation Contribution (+/-): 0.0116 % / 1.2941 % ||T1||/||T2|| : 8.6944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.484907 | | 2 1 | 2 4 | 17 | | 0.841444 | | 2 1 | 3 4 | 18 | | 0.206363 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.054164 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.055896 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.040239 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.036241 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.028445 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.031639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.4649 % Double Excitation Contribution (+/-): 0.0279 % / 50.5071 % ||T1||/||T2|| : 0.9894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | -0.209789 | | 2 1 | 3 4 | 18 | | 0.658216 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.372031 | | 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.180909 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.484856 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.213195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.140663 Printed all double excitations greater than 0.142176 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1506194976 4.0985650178 2 0.2721746155 7.4062480353 3 0.3345534896 9.1036635438 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.870627669803667 @@ 3 2 -103.749072551842644 @@ 3 3 -103.686693677785428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5330 % Double Excitation Contribution : 8.4670 % ||T1||/||T2|| : 3.2879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.939579 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.160519 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.148715 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.084185 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.072665 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.080457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191346 Printed all double excitations greater than 0.058196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7187 % Double Excitation Contribution : 8.2813 % ||T1||/||T2|| : 3.3280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | 0.935354 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.093970 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.117399 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.092053 | | 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.083875 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.113083 | | 1 1 3 1 | 5 3 1 3 | 27 27 | 911 | -0.058625 | | 4 2 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.058625 | | 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.083875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.191540 Printed all double excitations greater than 0.057555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6502 % Double Excitation Contribution : 61.3498 % ||T1||/||T2|| : 0.7937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.154365 | | 3 1 | 3 4 | 18 | | -0.590298 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.469800 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.180748 | | 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.173541 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.485240 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.228828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.124339 Printed all double excitations greater than 0.156652 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1123951012 3.0584262829 2 0.2312739391 6.2932840145 3 0.3354001703 9.1267028972 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.908852066138508 @@ 3 2 -103.789973228271194 @@ 3 3 -103.685846997103013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3171 % Double Excitation Contribution (+/-): 0.0157 % / 0.6672 % ||T1||/||T2|| : 12.0597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.862988 | | 3 1 | 2 4 | 17 | | -0.487853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | -0.016796 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.045243 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.040253 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.022394 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.022822 | | 4 2 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.016796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.016527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6944 % Double Excitation Contribution (+/-): 0.0116 % / 1.2941 % ||T1||/||T2|| : 8.6944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.484907 | | 3 1 | 2 4 | 17 | | 0.841444 | | 3 1 | 3 4 | 18 | | 0.206363 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.054164 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.055896 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.040239 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.036241 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.028445 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.031639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.4649 % Double Excitation Contribution (+/-): 0.0279 % / 50.5071 % ||T1||/||T2|| : 0.9894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | -0.209789 | | 3 1 | 3 4 | 18 | | 0.658216 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.372031 | | 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.180909 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.484856 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.213195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.140663 Printed all double excitations greater than 0.142176 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3045157006 8.2862937265 2 0.3984761129 10.8430866053 3 0.4383927040 11.9292723033 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.716731466785120 @@ 4 2 -103.622771054517088 @@ 4 3 -103.582854463370253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.6084 % Double Excitation Contribution : 54.3916 % ||T1||/||T2|| : 0.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.675229 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.412210 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.355113 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.355113 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.280846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.135068 Printed all double excitations greater than 0.147501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4170 % Double Excitation Contribution : 65.5830 % ||T1||/||T2|| : 0.7244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.586473 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.616910 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.265086 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.265086 | | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.194904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.117332 Printed all double excitations greater than 0.161967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0287 % Double Excitation Contribution : 99.9713 % ||T1||/||T2|| : 0.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.011359 | | 3 2 | 1 1 | 9 | | -0.011359 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.656436 | | 3 2 1 1 | 3 1 4 4 | 18 16 | 528 | 0.257818 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.656436 | | 3 2 1 1 | 1 3 4 4 | 16 18 | 594 | -0.257818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.003386 Printed all double excitations greater than 0.199971 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3343003313 9.0967747561 2 0.3366502731 9.1607199270 3 0.4424442057 12.0395192734 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.686946836082654 @@ 4 2 -103.684596894222935 @@ 4 3 -103.578802961645835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1388 % Double Excitation Contribution (+/-): 0.0528 % / 99.8084 % ||T1||/||T2|| : 0.0373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.022481 | | 2 3 | 2 1 | 15 | | 0.013482 | | 3 2 | 1 1 | 9 | | 0.022481 | | 3 2 | 2 1 | 10 | | -0.013482 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.657252 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.470699 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.470699 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.255282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.007452 Printed all double excitations greater than 0.199861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0915 % Double Excitation Contribution (+/-): 0.0121 % / 0.8964 % ||T1||/||T2|| : 10.4437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.995338 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.057036 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.042252 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.034847 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.025801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9988 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3771 % Double Excitation Contribution (+/-): 0.0390 % / 97.5839 % ||T1||/||T2|| : 0.1560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.150431 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.641553 | | 3 2 1 1 | 3 1 4 4 | 18 16 | (-) 528 | 0.249914 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.641553 | | 3 2 1 1 | 1 3 4 4 | 16 18 | (-) 594 | -0.249914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.030836 Printed all double excitations greater than 0.197609 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -104.0212471673688412 Iter. 1: Coupled cluster CC3 energy : -104.0229478446986917 Iter. 2: Coupled cluster CC3 energy : -104.0230634730199739 Iter. 3: Coupled cluster CC3 energy : -104.0231392129734047 Iter. 4: Coupled cluster CC3 energy : -104.0231424312246702 Iter. 5: Coupled cluster CC3 energy : -104.0231409069278499 Iter. 6: Coupled cluster CC3 energy : -104.0231409209424953 Iter. 7: Coupled cluster CC3 energy : -104.0231409294707987 CC3 energy converged to within 0.10D-07 is -104.023140929471 Final 2-norm of the CC vector function: 1.74661867D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -103.8306058476 Total RSTAR energy: -104.0212471674 Total CC3 energy: -104.0231409295 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3130 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.275875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1296459727 3.5278463748 2 0.2157942631 5.8720606046 3 0.2757259316 7.5028842613 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.893494956756115 @@ 1 2 -103.807346666331625 @@ 1 3 -103.747414997874742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8894 % Double Excitation Contribution : 7.1106 % ||T1||/||T2|| : 3.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.945492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.157808 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.131264 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.112820 | | 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | -0.060074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.192758 Printed all double excitations greater than 0.053331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6082 % Double Excitation Contribution : 4.3918 % ||T1||/||T2|| : 4.6658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.974858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.089581 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.139690 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.076338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.195559 Printed all double excitations greater than 0.041913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9379 % Double Excitation Contribution : 7.0621 % ||T1||/||T2|| : 3.6277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 4 | 39 | | 0.936462 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.066560 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.080340 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.081737 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.054930 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.076412 | | 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | 0.095135 | | 2 2 1 1 | 2 2 4 4 | 17 17 | 1864 | -0.057466 | | 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | 0.095135 | | 3 3 1 1 | 2 2 4 4 | 17 17 | 2459 | -0.057466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.192809 Printed all double excitations greater than 0.053149 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= 0.275726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129646 3.527847 2 0.215794 5.872061 3 0.275726 7.502885 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 -103.747414972624398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8894 % Double Excitation Contribution : 7.1106 % ||T1||/||T2|| : 3.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.945492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.157808 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.131264 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.112820 | | 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | -0.060074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.192758 Printed all double excitations greater than 0.053331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6082 % Double Excitation Contribution : 4.3918 % ||T1||/||T2|| : 4.6658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.974858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.089581 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.139690 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.076338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.195559 Printed all double excitations greater than 0.041913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9379 % Double Excitation Contribution : 7.0621 % ||T1||/||T2|| : 3.6277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 4 | 39 | | 0.936462 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.066560 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.080340 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.081737 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.054930 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.076412 | | 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | 0.095135 | | 2 2 1 1 | 2 2 4 4 | 17 17 | 1864 | -0.057466 | | 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | 0.095135 | | 3 3 1 1 | 2 2 4 4 | 17 17 | 2459 | -0.057466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.192809 Printed all double excitations greater than 0.053149 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= 0.215794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129656 3.528130 2 0.215799 5.872191 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -103.807341885190397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8990 % Double Excitation Contribution : 7.1010 % ||T1||/||T2|| : 3.6170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.945542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.157668 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.131191 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.112720 | | 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | -0.060077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.192768 Printed all double excitations greater than 0.053296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6082 % Double Excitation Contribution : 4.3918 % ||T1||/||T2|| : 4.6658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.974861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.089583 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.139689 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.076337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.195559 Printed all double excitations greater than 0.041913 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129671 3.528525 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -103.893470002712704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9150 % Double Excitation Contribution : 7.0850 % ||T1||/||T2|| : 3.6214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.945627 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.157448 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.131077 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.112516 | | 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | -0.060072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.192785 Printed all double excitations greater than 0.053235 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.237687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1091118135 2.9690834785 2 0.1939104513 5.2765717918 3 0.2379877181 6.4759752339 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.914029115989479 @@ 1 2 -103.829230478202291 @@ 1 3 -103.785153211393364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3550 % Double Excitation Contribution (+/-): 0.0233 % / 0.6217 % ||T1||/||T2|| : 12.4114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.927102 | | 1 1 | 3 4 | 39 | | -0.297370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.042061 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.025135 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.036736 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.025537 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.017395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0314 % Double Excitation Contribution (+/-): 0.0121 % / 0.9565 % ||T1||/||T2|| : 10.1115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.970282 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.073699 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.021947 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.041910 | | 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.023435 | | 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.023435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8630 % Double Excitation Contribution (+/-): 0.0382 % / 1.0988 % ||T1||/||T2|| : 9.3247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.286044 | | 1 1 | 3 4 | 39 | | 0.821430 | | 1 1 | 4 4 | 40 | | 0.476108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.033489 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.067486 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.032104 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.033777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021326 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= 0.237988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109112 2.969084 2 0.193910 5.276572 3 0.237988 6.475975 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 -103.785153205898212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3550 % Double Excitation Contribution (+/-): 0.0233 % / 0.6217 % ||T1||/||T2|| : 12.4114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.927102 | | 1 1 | 3 4 | 39 | | -0.297370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.042061 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.025135 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.036736 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.025537 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.017395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0314 % Double Excitation Contribution (+/-): 0.0121 % / 0.9565 % ||T1||/||T2|| : 10.1115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.970282 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.073699 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.021947 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.041910 | | 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.023435 | | 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.023435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8630 % Double Excitation Contribution (+/-): 0.0382 % / 1.0988 % ||T1||/||T2|| : 9.3247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.286044 | | 1 1 | 3 4 | 39 | | 0.821430 | | 1 1 | 4 4 | 40 | | 0.476108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.033489 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.067486 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.032104 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.033777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021326 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= 0.193910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109108 2.968972 2 0.193908 5.276497 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -103.829233237893462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3550 % Double Excitation Contribution (+/-): 0.0233 % / 0.6217 % ||T1||/||T2|| : 12.4113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.927105 | | 1 1 | 3 4 | 39 | | -0.297371 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.042062 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.025135 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.036736 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.025537 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.017396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0314 % Double Excitation Contribution (+/-): 0.0121 % / 0.9565 % ||T1||/||T2|| : 10.1114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.970280 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.073699 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.021947 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.041910 | | 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.023435 | | 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.023435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019684 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.109108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109100 2.968763 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -103.914040906435005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3550 % Double Excitation Contribution (+/-): 0.0233 % / 0.6217 % ||T1||/||T2|| : 12.4113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.927105 | | 1 1 | 3 4 | 39 | | -0.297371 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.042062 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.025135 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.036736 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.025537 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.017396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016062 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.334553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1505021268 4.0953711956 2 0.2719700044 7.4006802830 3 0.3254522605 8.8560065017 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.872638802712331 @@ 2 2 -103.751170925082945 @@ 2 3 -103.697688668999845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8189 % Double Excitation Contribution : 9.1811 % ||T1||/||T2|| : 3.1452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.935417 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.169196 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.153400 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.090763 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.074540 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.081281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0034 % Double Excitation Contribution : 8.9966 % ||T1||/||T2|| : 3.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | 0.930819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.103433 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.127127 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095624 | | 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.084237 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.118287 | | 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190791 Printed all double excitations greater than 0.059989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4709 % Double Excitation Contribution : 68.5291 % ||T1||/||T2|| : 0.6777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.163316 | | 2 1 | 2 4 | 17 | | -0.118827 | | 2 1 | 3 4 | 18 | | -0.523162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.491702 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.188453 | | 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.181885 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.519768 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.251238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.112198 Printed all double excitations greater than 0.165565 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= 0.325452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150504 4.095415 2 0.271972 7.400736 3 0.325476 8.856657 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -103.697664765499312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8198 % Double Excitation Contribution : 9.1802 % ||T1||/||T2|| : 3.1453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.935423 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.169182 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.153399 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.090756 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.074538 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.081282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.190599 Printed all double excitations greater than 0.060598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0035 % Double Excitation Contribution : 8.9965 % ||T1||/||T2|| : 3.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | 0.930822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.103422 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.127123 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095623 | | 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.084239 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.118287 | | 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190792 Printed all double excitations greater than 0.059988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4706 % Double Excitation Contribution : 68.5294 % ||T1||/||T2|| : 0.6777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.163306 | | 2 1 | 2 4 | 17 | | -0.118819 | | 2 1 | 3 4 | 18 | | -0.523164 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.491703 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.188455 | | 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.181885 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.519770 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.251239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.112197 Printed all double excitations greater than 0.165565 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= 0.271972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150514 4.095698 2 0.271985 7.401082 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 -103.751156160469961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8287 % Double Excitation Contribution : 9.1713 % ||T1||/||T2|| : 3.1470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.935477 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.169073 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.153342 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.090688 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.074525 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.081269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.190608 Printed all double excitations greater than 0.060568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0117 % Double Excitation Contribution : 8.9883 % ||T1||/||T2|| : 3.1821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | 0.930869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.103358 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.127029 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095593 | | 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.084217 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.118238 | | 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190800 Printed all double excitations greater than 0.059961 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150536 4.096280 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -103.872605407746519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8505 % Double Excitation Contribution : 9.1495 % ||T1||/||T2|| : 3.1511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.935596 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.168785 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.153191 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.090522 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.074481 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.081257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.190631 Printed all double excitations greater than 0.060496 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.335400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1131021289 3.0776654845 2 0.2315373706 6.3004523503 3 0.3232286960 8.7955002349 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.910038800567705 @@ 2 2 -103.791603558874712 @@ 2 3 -103.699912233455905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2556 % Double Excitation Contribution (+/-): 0.0167 % / 0.7277 % ||T1||/||T2|| : 11.5473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.862340 | | 2 1 | 2 4 | 17 | | -0.488231 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.047802 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.041807 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.024187 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.023256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5793 % Double Excitation Contribution (+/-): 0.0124 % / 1.4083 % ||T1||/||T2|| : 8.3298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.484374 | | 2 1 | 2 4 | 17 | | 0.841102 | | 2 1 | 3 4 | 18 | | 0.206169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.056486 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.057689 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.042942 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.037838 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.030986 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.032211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2650 % Double Excitation Contribution (+/-): 0.0410 % / 84.6939 % ||T1||/||T2|| : 0.4244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.191628 | | 2 1 | 2 4 | 17 | | -0.145453 | | 2 1 | 3 4 | 18 | | 0.306854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.485202 | | 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.185347 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.632318 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.296432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.078141 Printed all double excitations greater than 0.184103 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= 0.323229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113102 3.077649 2 0.231537 6.300436 3 0.323268 8.796556 Converged root to diff. -0.000039 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -103.699873419532750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2557 % Double Excitation Contribution (+/-): 0.0167 % / 0.7275 % ||T1||/||T2|| : 11.5483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.862343 | | 2 1 | 2 4 | 17 | | -0.488228 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.047795 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.041805 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.024183 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.023255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5793 % Double Excitation Contribution (+/-): 0.0124 % / 1.4083 % ||T1||/||T2|| : 8.3298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.484370 | | 2 1 | 2 4 | 17 | | 0.841103 | | 2 1 | 3 4 | 18 | | 0.206173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.056490 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.057690 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.042937 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.037837 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.030983 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.032211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2644 % Double Excitation Contribution (+/-): 0.0410 % / 84.6945 % ||T1||/||T2|| : 0.4244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.191609 | | 2 1 | 2 4 | 17 | | -0.145460 | | 2 1 | 3 4 | 18 | | 0.306853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.485203 | | 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.185347 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.632321 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.296433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.078139 Printed all double excitations greater than 0.184104 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= 0.231537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113095 3.077479 2 0.231542 6.300578 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -103.791598935487983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2560 % Double Excitation Contribution (+/-): 0.0167 % / 0.7273 % ||T1||/||T2|| : 11.5500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.862352 | | 2 1 | 2 4 | 17 | | -0.488214 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.047781 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.041796 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.024175 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.023250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5814 % Double Excitation Contribution (+/-): 0.0124 % / 1.4062 % ||T1||/||T2|| : 8.3361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.484362 | | 2 1 | 2 4 | 17 | | 0.841121 | | 2 1 | 3 4 | 18 | | 0.206172 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.056453 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.057647 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.042888 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.037804 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.030952 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.032191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023821 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113099 3.077580 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -103.910041954410588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2582 % Double Excitation Contribution (+/-): 0.0167 % / 0.7252 % ||T1||/||T2|| : 11.5672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.862377 | | 2 1 | 2 4 | 17 | | -0.488194 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.047678 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.041746 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.024134 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.023245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017226 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.334553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1505021268 4.0953711956 2 0.2719700044 7.4006802830 3 0.3254522605 8.8560065017 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.872638802712331 @@ 3 2 -103.751170925082945 @@ 3 3 -103.697688668999845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8189 % Double Excitation Contribution : 9.1811 % ||T1||/||T2|| : 3.1452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.935417 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.169196 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.153400 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.090763 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.074540 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.081281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0034 % Double Excitation Contribution : 8.9966 % ||T1||/||T2|| : 3.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | 0.930819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.103433 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.127127 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095624 | | 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.084237 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.118287 | | 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190791 Printed all double excitations greater than 0.059989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4709 % Double Excitation Contribution : 68.5291 % ||T1||/||T2|| : 0.6777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.163316 | | 3 1 | 2 4 | 17 | | -0.118827 | | 3 1 | 3 4 | 18 | | -0.523162 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.491702 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.188453 | | 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.181885 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.519768 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.251238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.112198 Printed all double excitations greater than 0.165565 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= 0.325452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150504 4.095415 2 0.271972 7.400736 3 0.325476 8.856657 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -103.697664765499312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8198 % Double Excitation Contribution : 9.1802 % ||T1||/||T2|| : 3.1453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.935423 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.169182 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.153399 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.090756 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.074538 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.081282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.190599 Printed all double excitations greater than 0.060598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0035 % Double Excitation Contribution : 8.9965 % ||T1||/||T2|| : 3.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | 0.930822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.103422 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.127123 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095623 | | 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.084239 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.118287 | | 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190792 Printed all double excitations greater than 0.059988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4706 % Double Excitation Contribution : 68.5294 % ||T1||/||T2|| : 0.6777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.163306 | | 3 1 | 2 4 | 17 | | -0.118819 | | 3 1 | 3 4 | 18 | | -0.523164 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.491703 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.188455 | | 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.181885 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.519770 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.251239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.112197 Printed all double excitations greater than 0.165565 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= 0.271972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150514 4.095698 2 0.271985 7.401082 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 -103.751156160469961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8287 % Double Excitation Contribution : 9.1713 % ||T1||/||T2|| : 3.1470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.935477 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.169073 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.153342 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.090688 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.074525 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.081269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.190608 Printed all double excitations greater than 0.060568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0117 % Double Excitation Contribution : 8.9883 % ||T1||/||T2|| : 3.1821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | 0.930869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.103358 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.127029 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095593 | | 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.084217 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.118238 | | 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190800 Printed all double excitations greater than 0.059961 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150536 4.096280 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -103.872605407746519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8505 % Double Excitation Contribution : 9.1495 % ||T1||/||T2|| : 3.1511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.935596 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.168785 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.153191 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.090522 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.074481 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.081257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.190631 Printed all double excitations greater than 0.060496 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.335400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1131021289 3.0776654845 2 0.2315373706 6.3004523503 3 0.3232286960 8.7955002349 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.910038800567705 @@ 3 2 -103.791603558874712 @@ 3 3 -103.699912233455905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2556 % Double Excitation Contribution (+/-): 0.0167 % / 0.7277 % ||T1||/||T2|| : 11.5473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.862340 | | 3 1 | 2 4 | 17 | | -0.488231 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.047802 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.041807 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.024187 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.023256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5793 % Double Excitation Contribution (+/-): 0.0124 % / 1.4083 % ||T1||/||T2|| : 8.3298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.484374 | | 3 1 | 2 4 | 17 | | 0.841102 | | 3 1 | 3 4 | 18 | | 0.206169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.056486 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.057689 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.042942 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.037838 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.030986 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.032211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2650 % Double Excitation Contribution (+/-): 0.0410 % / 84.6939 % ||T1||/||T2|| : 0.4244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.191628 | | 3 1 | 2 4 | 17 | | -0.145453 | | 3 1 | 3 4 | 18 | | 0.306854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.485202 | | 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.185347 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.632318 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.296432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.078141 Printed all double excitations greater than 0.184103 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= 0.323229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113102 3.077649 2 0.231537 6.300436 3 0.323268 8.796556 Converged root to diff. -0.000039 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -103.699873419532750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2557 % Double Excitation Contribution (+/-): 0.0167 % / 0.7275 % ||T1||/||T2|| : 11.5483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.862343 | | 3 1 | 2 4 | 17 | | -0.488228 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.047795 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.041805 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.024183 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.023255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5793 % Double Excitation Contribution (+/-): 0.0124 % / 1.4083 % ||T1||/||T2|| : 8.3298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.484370 | | 3 1 | 2 4 | 17 | | 0.841103 | | 3 1 | 3 4 | 18 | | 0.206173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.056490 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.057690 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.042937 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.037837 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.030983 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.032211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2644 % Double Excitation Contribution (+/-): 0.0410 % / 84.6945 % ||T1||/||T2|| : 0.4244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.191609 | | 3 1 | 2 4 | 17 | | -0.145460 | | 3 1 | 3 4 | 18 | | 0.306853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.485203 | | 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.185347 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.632321 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.296433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.078139 Printed all double excitations greater than 0.184104 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= 0.231537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113095 3.077479 2 0.231542 6.300578 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -103.791598935487983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2560 % Double Excitation Contribution (+/-): 0.0167 % / 0.7273 % ||T1||/||T2|| : 11.5500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.862352 | | 3 1 | 2 4 | 17 | | -0.488214 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.047781 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.041796 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.024175 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.023250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5814 % Double Excitation Contribution (+/-): 0.0124 % / 1.4062 % ||T1||/||T2|| : 8.3361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.484362 | | 3 1 | 2 4 | 17 | | 0.841121 | | 3 1 | 3 4 | 18 | | 0.206172 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.056453 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.057647 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.042888 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.037804 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.030952 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.032191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023821 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113099 3.077580 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -103.910041954410588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2582 % Double Excitation Contribution (+/-): 0.0167 % / 0.7252 % ||T1||/||T2|| : 11.5672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.862377 | | 3 1 | 2 4 | 17 | | -0.488194 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.047678 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.041746 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.024134 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.023245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017226 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.438393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2986251188 8.1260028426 2 0.3914430195 10.6517063986 3 0.4283761508 11.6567080245 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.724515810662879 @@ 4 2 -103.631697910018630 @@ 4 3 -103.594764778717590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.9679 % Double Excitation Contribution : 60.0321 % ||T1||/||T2|| : 0.8160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.632080 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.444080 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.375089 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.375089 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.286229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.126440 Printed all double excitations greater than 0.154961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.2766 % Double Excitation Contribution : 62.7234 % ||T1||/||T2|| : 0.7709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.610397 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.602526 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.241592 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.241592 | | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.204122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.122109 Printed all double excitations greater than 0.158396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0254 % Double Excitation Contribution : 99.9746 % ||T1||/||T2|| : 0.0160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.010710 | | 3 2 | 1 1 | 9 | | -0.010710 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.661518 | | 3 2 1 1 | 3 1 4 4 | 18 16 | 528 | 0.243627 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.661518 | | 3 2 1 1 | 1 3 4 4 | 16 18 | 594 | -0.243627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.003190 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= 0.428376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298642 8.126469 2 0.391463 10.652242 3 0.428403 11.657445 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.594737682734817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.9804 % Double Excitation Contribution : 60.0196 % ||T1||/||T2|| : 0.8162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.632179 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.443982 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.375050 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.375050 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.286254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.126460 Printed all double excitations greater than 0.154945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.2658 % Double Excitation Contribution : 62.7342 % ||T1||/||T2|| : 0.7707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.610309 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.602588 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.241645 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.241645 | | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.204117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.122091 Printed all double excitations greater than 0.158410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0254 % Double Excitation Contribution : 99.9746 % ||T1||/||T2|| : 0.0160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.010710 | | 3 2 | 1 1 | 9 | | -0.010710 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.661518 | | 3 2 1 1 | 3 1 4 4 | 18 16 | 528 | 0.243627 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.661518 | | 3 2 1 1 | 1 3 4 4 | 16 18 | 594 | -0.243627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.003190 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= 0.391463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298705 8.128163 2 0.391535 10.654200 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.631606276359278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.0326 % Double Excitation Contribution : 59.9674 % ||T1||/||T2|| : 0.8171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.632592 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.443638 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.374885 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.374885 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.286264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.126543 Printed all double excitations greater than 0.154877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.2344 % Double Excitation Contribution : 62.7656 % ||T1||/||T2|| : 0.7702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.610051 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.602745 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.241885 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.241885 | | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.204073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.122040 Printed all double excitations greater than 0.158450 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298855 8.132247 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298854 8.132241 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 -103.724286560376143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.1651 % Double Excitation Contribution : 59.8349 % ||T1||/||T2|| : 0.8193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.633637 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.442868 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.374448 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.374448 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.286145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.126752 Printed all double excitations greater than 0.154706 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.442444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3227198034 8.7816525631 2 0.3371300771 9.1737760567 3 0.4326208070 11.7722109968 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.700421126048738 @@ 4 2 -103.686010852370146 @@ 4 3 -103.590520122460120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1234 % Double Excitation Contribution (+/-): 0.0581 % / 99.8185 % ||T1||/||T2|| : 0.0352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.021073 | | 2 3 | 2 1 | 15 | | 0.012952 | | 3 2 | 1 1 | 9 | | 0.021073 | | 3 2 | 2 1 | 10 | | -0.012952 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.658976 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.472428 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.472428 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.258512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.007026 Printed all double excitations greater than 0.199877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9796 % Double Excitation Contribution (+/-): 0.0129 % / 1.0075 % ||T1||/||T2|| : 9.8487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.994779 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.060606 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.044253 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.037343 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.026562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6294 % Double Excitation Contribution (+/-): 0.0443 % / 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 4 | 7 | | 0.159004 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.646339 | | 3 2 1 1 | 3 1 4 4 | 18 16 | (-) 528 | 0.235599 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.646339 | | 3 2 1 1 | 1 3 4 4 | 16 18 | (-) 594 | -0.235599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.032431 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 Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.432621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322750 8.782485 2 0.337130 9.173770 3 0.432647 11.772914 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.590494292747479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1234 % Double Excitation Contribution (+/-): 0.0581 % / 99.8185 % ||T1||/||T2|| : 0.0352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.021073 | | 2 3 | 2 1 | 15 | | 0.012952 | | 3 2 | 1 1 | 9 | | 0.021073 | | 3 2 | 2 1 | 10 | | -0.012952 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.658976 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.472428 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.472428 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.258512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.007026 Printed all double excitations greater than 0.199877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9797 % Double Excitation Contribution (+/-): 0.0129 % / 1.0074 % ||T1||/||T2|| : 9.8492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.994780 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.060605 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.044247 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.037345 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.026563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6287 % Double Excitation Contribution (+/-): 0.0443 % / 97.3270 % ||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 4 | 7 | | 0.158980 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.646337 | | 3 2 1 1 | 3 1 4 4 | 18 16 | (-) 528 | 0.235606 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.646337 | | 3 2 1 1 | 1 3 4 4 | 16 18 | (-) 594 | -0.235606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.032426 Printed all double excitations greater than 0.197354 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= 0.337130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323040 8.790377 2 0.337126 9.173657 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.686015230500061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1241 % Double Excitation Contribution (+/-): 0.0580 % / 99.8179 % ||T1||/||T2|| : 0.0352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.021136 | | 2 3 | 2 1 | 15 | | 0.012978 | | 3 2 | 1 1 | 9 | | 0.021136 | | 3 2 | 2 1 | 10 | | -0.012978 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.658866 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.472433 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.472433 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.258465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.007045 Printed all double excitations greater than 0.199876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9797 % Double Excitation Contribution (+/-): 0.0129 % / 1.0074 % ||T1||/||T2|| : 9.8492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.994780 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.060605 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.044247 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.037345 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.026563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020202 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323082 8.791497 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -103.700059344641474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1241 % Double Excitation Contribution (+/-): 0.0580 % / 99.8179 % ||T1||/||T2|| : 0.0352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.021136 | | 2 3 | 2 1 | 15 | | 0.012978 | | 3 2 | 1 1 | 9 | | 0.021136 | | 3 2 | 2 1 | 10 | | -0.012978 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.658866 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.472433 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.472433 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.258465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.007045 Printed all double excitations greater than 0.199876 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -103.8306058476 Total MP2 energy: -104.0023820156 Total CC2 energy: -104.0033275991 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1320541 | 3.59337 | 28982.524 | 97.42 | | ^1A1 | 2 | 0.2163993 | 5.88852 | 47494.160 | 98.67 | | ^1A1 | 3 | 0.2767589 | 7.53099 | 60741.565 | 97.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1044287 | 2.84165 | 22919.447 | 99.78 | | ^3A1 | 2 | 0.1906043 | 5.18661 | 41832.817 | 99.72 | | ^3A1 | 3 | 0.2353687 | 6.40471 | 51657.454 | 99.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1542258 | 4.19670 | 33848.654 | 96.72 | | ^1B1 | 2 | 0.2763761 | 7.52058 | 60657.544 | 97.13 | | ^1B1 | 3 | 0.3763921 | 10.24215 | 82608.513 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1088264 | 2.96132 | 23884.634 | 99.79 | | ^3B1 | 2 | 0.2303083 | 6.26701 | 50546.832 | 99.60 | | ^3B1 | 3 | 0.3431454 | 9.33746 | 75311.713 | 99.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1542258 | 4.19670 | 33848.654 | 96.72 | | ^1B2 | 2 | 0.2763761 | 7.52058 | 60657.544 | 97.13 | | ^1B2 | 3 | 0.3763921 | 10.24215 | 82608.513 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1088264 | 2.96132 | 23884.634 | 99.79 | | ^3B2 | 2 | 0.2303083 | 6.26701 | 50546.832 | 99.60 | | ^3B2 | 3 | 0.3431454 | 9.33746 | 75311.713 | 99.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3593215 | 9.77764 | 78861.960 | 94.46 | | ^1A2 | 2 | 0.5815357 | 15.82439 | 127632.332 | 1.07 | | ^1A2 | 3 | 0.7233941 | 19.68455 | 158766.650 | 0.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3339108 | 9.08617 | 73284.938 | 99.87 | | ^3A2 | 2 | 0.5789623 | 15.75437 | 127067.532 | 0.05 | | ^3A2 | 3 | 0.7233465 | 19.68326 | 158756.195 | 0.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -103.8712735038 2 ^1A1 -103.7869282820 3 ^1A1 -103.7265686646 1 ^3A1 -103.8988989144 2 ^3A1 -103.8127232564 3 ^3A1 -103.7679589183 1 ^1B1 -103.8491017806 2 ^1B1 -103.7269514894 3 ^1B1 -103.6269355157 1 ^3B1 -103.8945011994 2 ^3B1 -103.7730192835 3 ^3B1 -103.6601821846 1 ^1B2 -103.8491017806 2 ^1B2 -103.7269514894 3 ^1B2 -103.6269355157 1 ^3B2 -103.8945011994 2 ^3B2 -103.7730192835 3 ^3B2 -103.6601821846 1 ^1A2 -103.6440060673 2 ^1A2 -103.4217918982 3 ^1A2 -103.2799335089 1 ^3A2 -103.6694168479 2 ^3A2 -103.4243653196 3 ^3A2 -103.2799811433 Total SCF energy: -103.8306058476 Total RSTAR energy: -104.0033275991 Total CCSD energy: -104.0212471674 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1295454 | 3.52511 | 28431.920 | 93.56 | | ^1A1 | 2 | 0.2159445 | 5.87615 | 47394.338 | 95.87 | | ^1A1 | 3 | 0.2758752 | 7.50695 | 60547.614 | 93.94 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1082205 | 2.94483 | 23751.658 | 99.40 | | ^3A1 | 2 | 0.1934621 | 5.26437 | 42460.027 | 99.11 | | ^3A1 | 3 | 0.2376868 | 6.46779 | 52166.217 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1506195 | 4.09857 | 33057.158 | 91.53 | | ^1B1 | 2 | 0.2721746 | 7.40625 | 59735.423 | 91.72 | | ^1B1 | 3 | 0.3345535 | 9.10366 | 73426.003 | 38.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1123951 | 3.05843 | 24667.873 | 99.32 | | ^3B1 | 2 | 0.2312739 | 6.29328 | 50758.762 | 98.69 | | ^3B1 | 3 | 0.3354002 | 9.12670 | 73611.828 | 49.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1506195 | 4.09857 | 33057.158 | 91.53 | | ^1B2 | 2 | 0.2721746 | 7.40625 | 59735.423 | 91.72 | | ^1B2 | 3 | 0.3345535 | 9.10366 | 73426.003 | 38.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1123951 | 3.05843 | 24667.873 | 99.32 | | ^3B2 | 2 | 0.2312739 | 6.29328 | 50758.762 | 98.69 | | ^3B2 | 3 | 0.3354002 | 9.12670 | 73611.828 | 49.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3045157 | 8.28629 | 66833.471 | 45.61 | | ^1A2 | 2 | 0.3984761 | 10.84309 | 87455.397 | 34.42 | | ^1A2 | 3 | 0.4383927 | 11.92927 | 96216.076 | 0.03 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3343003 | 9.09677 | 73370.441 | 0.14 | | ^3A2 | 2 | 0.3366503 | 9.16072 | 73886.194 | 99.09 | | ^3A2 | 3 | 0.4424442 | 12.03952 | 97105.278 | 2.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -103.8917018074 2 ^1A1 -103.8053026745 3 ^1A1 -103.7453719385 1 ^3A1 -103.9130266492 2 ^3A1 -103.8277850500 3 ^3A1 -103.7835603897 1 ^1B1 -103.8706276698 2 ^1B1 -103.7490725518 3 ^1B1 -103.6866936778 1 ^3B1 -103.9088520661 2 ^3B1 -103.7899732283 3 ^3B1 -103.6858469971 1 ^1B2 -103.8706276698 2 ^1B2 -103.7490725518 3 ^1B2 -103.6866936778 1 ^3B2 -103.9088520661 2 ^3B2 -103.7899732283 3 ^3B2 -103.6858469971 1 ^1A2 -103.7167314668 2 ^1A2 -103.6227710545 3 ^1A2 -103.5828544634 1 ^3A2 -103.6869468361 2 ^3A2 -103.6845968942 3 ^3A2 -103.5788029616 Total SCF energy: -103.8306058476 Total RSTAR energy: -104.0212471674 Total CC3 energy: -104.0231409295 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1296709 | 3.52853 | 28459.479 | 92.92 | | ^1A1 | 2 | 0.2157990 | 5.87219 | 47362.415 | 95.61 | | ^1A1 | 3 | 0.2757260 | 7.50288 | 60514.852 | 92.94 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1091000 | 2.96876 | 23944.687 | 99.36 | | ^3A1 | 2 | 0.1939077 | 5.27650 | 42557.819 | 99.03 | | ^3A1 | 3 | 0.2379877 | 6.47598 | 52232.267 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1505355 | 4.09628 | 33038.728 | 90.85 | | ^1B1 | 2 | 0.2719848 | 7.40108 | 59693.756 | 91.01 | | ^1B1 | 3 | 0.3254762 | 8.85666 | 71433.760 | 31.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1130990 | 3.07758 | 24822.356 | 99.26 | | ^3B1 | 2 | 0.2315420 | 6.30058 | 50817.593 | 98.58 | | ^3B1 | 3 | 0.3232675 | 8.79656 | 70949.017 | 15.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1505355 | 4.09628 | 33038.728 | 90.85 | | ^1B2 | 2 | 0.2719848 | 7.40108 | 59693.756 | 91.01 | | ^1B2 | 3 | 0.3254762 | 8.85666 | 71433.760 | 31.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1130990 | 3.07758 | 24822.356 | 99.26 | | ^3B2 | 2 | 0.2315420 | 6.30058 | 50817.593 | 98.58 | | ^3B2 | 3 | 0.3232675 | 8.79656 | 70949.017 | 15.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2988544 | 8.13224 | 65590.952 | 40.17 | | ^1A2 | 2 | 0.3915347 | 10.65420 | 85931.923 | 37.23 | | ^1A2 | 3 | 0.4284032 | 11.65745 | 94023.644 | 0.03 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3230816 | 8.79150 | 70908.211 | 0.12 | | ^3A2 | 2 | 0.3371257 | 9.17366 | 73990.538 | 98.98 | | ^3A2 | 3 | 0.4326466 | 11.77291 | 94954.960 | 2.63 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -103.8934700027 2 ^1A1 -103.8073418852 3 ^1A1 -103.7474149726 1 ^3A1 -103.9140409064 2 ^3A1 -103.8292332379 3 ^3A1 -103.7851532059 1 ^1B1 -103.8726054077 2 ^1B1 -103.7511561605 3 ^1B1 -103.6976647655 1 ^3B1 -103.9100419544 2 ^3B1 -103.7915989355 3 ^3B1 -103.6998734195 1 ^1B2 -103.8726054077 2 ^1B2 -103.7511561605 3 ^1B2 -103.6976647655 1 ^3B2 -103.9100419544 2 ^3B2 -103.7915989355 3 ^3B2 -103.6998734195 1 ^1A2 -103.7242865604 2 ^1A2 -103.6316062764 3 ^1A2 -103.5947376827 1 ^3A2 -103.7000593446 2 ^3A2 -103.6860152305 3 ^3A2 -103.5904942927 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 710.579 97.814 Date and time (Linux) : Wed Oct 9 16:34:12 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 minutes 51 seconds Total wall time used in DALTON: 1 minute 38 seconds Date and time (Linux) : Wed Oct 9 16:34:12 2019 Host name : nazare076.cluster