************************************************************************ *************** 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 16:57:20 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ 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 1.100 ******************************************************************* *********** 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-pVTZ" 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-pVTZ" 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 0.29666658 Isotope 1 3 : 0.00000000 0.00000000 -0.80333342 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 70 ---------------------------------------------------------------------- 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 -0.8033334182 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2966665818 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 : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.736124 0.000000 1.000000 0.000000 IC 1.736124 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 291096.19 MHz ( 9.709924 cm-1) @ Nuclear repulsion energy : 24.545454545455 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 Li px 5 34 Li px 8 35 Li px 11 36 Li dxz 16 37 Li dxz 22 38 Li fxxx 26 39 Li fxyy 29 40 Li fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 Li py 6 50 Li py 9 51 Li py 12 52 Li dyz 18 53 Li dyz 24 54 Li fxxy 27 55 Li fyyy 32 56 Li fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 Li dxy 15 66 Li dxy 21 67 Li fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 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 0.25999898 0.66085145 2.20436317 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.06 seconds Total CPU time used in HERMIT: 1.10 seconds Total wall time used in HERMIT: 0.17 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 -26.401742 -3.237218 -1.210210 -0.357894 -0.176095 -0.106042 Huckel EWMO eigenvalues for symmetry : 2 -0.748369 -0.111631 Huckel EWMO eigenvalues for symmetry : 3 -0.748369 -0.111631 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:57:20 2019 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.34 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -102.784404098 5.89D+00 -1.03D+02 4 1 1 0 Virial theorem: -V/T = 1.882517 @ MULPOP Li 0.53; F -0.53; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -104.074266944 1.66D+00 -1.29D+00 4 1 1 0 Virial theorem: -V/T = 1.950297 @ MULPOP Li -0.20; F 0.20; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -104.246262570 5.74D-01 -1.72D-01 4 1 1 0 Virial theorem: -V/T = 1.940564 @ MULPOP Li -0.35; F 0.35; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -104.330964919 6.91D-01 -8.47D-02 4 1 1 0 Info: SCF gradient has been lower than now, therefore 1 old iterations are removed from DIIS. Virial theorem: -V/T = 1.964212 @ MULPOP Li -0.81; F 0.81; 4 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 5 -104.472323272 3.81D-01 -1.41D-01 4 1 1 0 Virial theorem: -V/T = 1.959872 @ MULPOP Li -0.85; F 0.85; 5 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 6 -104.538610267 3.32D-01 -6.63D-02 4 1 1 0 Virial theorem: -V/T = 1.962370 @ MULPOP Li -0.88; F 0.88; 6 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 7 -104.590799675 2.80D-01 -5.22D-02 4 1 1 0 Virial theorem: -V/T = 1.955673 @ MULPOP Li -0.76; F 0.76; 7 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 8 -104.603558843 7.88D-02 -1.28D-02 4 1 1 0 Virial theorem: -V/T = 1.957291 @ MULPOP Li -0.77; F 0.77; 8 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 9 -104.606086575 1.42D-02 -2.53D-03 4 1 1 0 Virial theorem: -V/T = 1.956759 @ MULPOP Li -0.77; F 0.77; ----------------------------------------------------------------------------- @ 10 -104.606126156 1.89D-02 -3.96D-05 4 1 1 0 Virial theorem: -V/T = 1.956265 @ MULPOP Li -0.76; F 0.76; ----------------------------------------------------------------------------- @ 11 -104.606148494 4.00D-03 -2.23D-05 4 1 1 0 Virial theorem: -V/T = 1.956484 @ MULPOP Li -0.77; F 0.77; ----------------------------------------------------------------------------- @ 12 -104.606150257 2.79D-04 -1.76D-06 4 1 1 0 Virial theorem: -V/T = 1.956520 @ MULPOP Li -0.77; F 0.77; ----------------------------------------------------------------------------- @ 13 -104.606150270 3.12D-05 -1.31D-08 4 1 1 0 Virial theorem: -V/T = 1.956517 @ MULPOP Li -0.77; F 0.77; ----------------------------------------------------------------------------- @ 14 -104.606150270 7.72D-06 -3.09D-10 4 1 1 0 Virial theorem: -V/T = 1.956517 @ MULPOP Li -0.77; F 0.77; ----------------------------------------------------------------------------- @ 15 -104.606150270 1.05D-06 -8.24D-12 4 1 1 0 Virial theorem: -V/T = 1.956517 @ MULPOP Li -0.77; F 0.77; ----------------------------------------------------------------------------- @ 16 -104.606150270 3.36D-07 -2.27D-13 4 1 1 0 @ *** DIIS converged in 16 iterations ! @ Converged SCF energy, gradient: -104.606150270028 3.36D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.91839757 -3.92751245 -1.68318741 -0.25151535 0.02339014 0.06919191 0.13314498 0.18899316 0.22803921 0.27148902 0.38932674 0.51077199 0.64449679 0.70051150 0.75402894 0.77212936 0.88871004 1.42662390 1.49735022 2.18535843 2.19717084 2.93878479 3.66552068 4.85607576 2 B1 -1.29150005 0.03687383 0.13800451 0.22497393 0.43893155 0.64376962 0.75102952 0.78369139 1.10110628 1.58840953 2.91527494 4.21655682 6.76037985 6.89517445 8.70398133 9.24207070 3 B2 -1.29150005 0.03687383 0.13800451 0.22497393 0.43893155 0.64376962 0.75102952 0.78369139 1.10110628 1.58840953 2.91527494 4.21655682 6.76037985 6.89517445 8.70398133 9.24207070 4 A2 0.22803921 0.64449679 0.77212936 2.19717084 6.70930836 8.51613153 E(LUMO) : 0.02339014 au (symmetry 1) - E(HOMO) : -0.25151535 au (symmetry 1) ------------------------------------------ gap : 0.27490548 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.621 0.097 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -104.606150270028 @ Nuclear repulsion: 24.545454545455 @ Electronic energy: -129.151604815482 @ Final gradient norm: 0.000000335800 Date and time (Linux) : Wed Oct 9 16:57:20 2019 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0002 -1.5776 -0.2005 0.2726 0.0601 -0.2392 0.2874 2 Li :s 0.0090 -3.8880 0.7793 1.8525 0.5315 -1.2252 1.0613 3 Li :s -0.0098 1.6117 -0.3602 -1.2402 -0.8817 3.4185 -1.5041 4 Li :s -0.0054 2.0224 -0.4097 -1.1373 -1.5970 3.2854 -1.7562 5 Li :pz -0.0121 -0.4660 0.1893 3.0146 -1.3657 3.1683 -2.5212 6 Li :pz 0.0068 0.2511 -0.0925 -1.5740 0.8252 -1.0777 3.2276 7 Li :pz 0.0045 0.1768 -0.0742 -1.1614 -0.3832 -2.0301 -0.1525 8 Li :dxx 0.0004 0.0902 -0.0140 -0.0808 0.1125 -0.4165 0.1205 9 Li :dyy 0.0004 0.0902 -0.0140 -0.0808 0.1125 -0.4165 0.1205 10 Li :dzz -0.0006 0.0503 -0.0044 0.0589 0.1358 -0.4708 -0.0182 11 Li :dxx 0.0006 0.0604 -0.0064 -0.0379 0.2701 -0.6754 0.2950 12 Li :dyy 0.0006 0.0604 -0.0064 -0.0379 0.2701 -0.6754 0.2950 13 Li :dzz 0.0006 0.0687 -0.0105 -0.0836 0.1948 -0.7691 0.6055 14 Li :fxxz 0.0001 0.0073 -0.0047 -0.0414 0.0054 -0.0730 -0.0480 15 Li :fyyz 0.0001 0.0073 -0.0047 -0.0414 0.0054 -0.0730 -0.0480 16 Li :fzzz -0.0002 0.0015 -0.0034 -0.0280 0.0157 -0.1310 -0.0418 17 F :s -0.9932 0.0240 0.0283 0.0351 0.0052 -0.0013 0.0089 18 F :s 0.0199 -0.4294 0.9672 0.4167 0.0346 0.0903 -0.1192 19 F :s -0.0090 0.0053 0.0146 0.0328 -0.0352 0.0387 -0.0705 20 F :s 0.0047 0.2432 -0.0534 -0.6086 0.7505 -1.7459 0.9484 21 F :pz 0.0123 0.4240 0.4827 -0.3810 0.1097 -0.1811 0.0073 22 F :pz -0.0083 -0.1344 -0.0801 0.0753 -0.0389 0.0938 -0.0814 23 F :pz -0.0026 -0.0869 -0.1256 -0.0441 -0.2452 0.7834 -0.0303 26 F :dzz -0.0019 -0.0290 -0.0101 0.0088 -0.0050 0.0026 0.0012 27 F :dxx -0.0032 0.0177 0.0169 0.0183 -0.0282 0.0374 -0.0614 28 F :dyy -0.0032 0.0177 0.0169 0.0183 -0.0282 0.0374 -0.0614 29 F :dzz -0.0024 -0.0203 0.0042 0.0283 -0.0182 -0.0069 -0.0142 32 F :fzzz -0.0000 0.0163 0.0036 -0.0105 0.0004 0.0003 -0.0034 Orbital 8 9 10 11 12 13 14 1 Li :s 0.4178 -0.0000 -1.0998 -0.1143 0.9465 0.0000 -2.2095 2 Li :s 3.7084 -0.0000 -7.0498 1.6000 6.4591 0.0000 -13.9144 3 Li :s -4.4969 0.0000 13.1277 7.1156 -6.7398 -0.0000 34.9249 4 Li :s -3.4236 0.0000 6.0867 0.6543 -4.5029 -0.0000 9.8239 5 Li :pz 1.2189 0.0000 2.9207 3.6916 -5.9811 -0.0000 16.6946 6 Li :pz -0.4586 -0.0000 -0.3074 -1.2230 5.3298 0.0000 -8.0677 7 Li :pz -0.5368 -0.0000 -1.5693 -1.6474 1.6228 0.0000 -6.5564 8 Li :dxx 0.2289 -0.1022 -0.9988 -0.5758 0.0854 0.6147 -3.0365 9 Li :dyy 0.2289 0.1022 -0.9988 -0.5758 0.0854 -0.6147 -3.0365 10 Li :dzz 0.5759 0.0000 -1.2139 -1.3960 -0.0881 -0.0000 -3.2689 11 Li :dxx 0.8585 0.5680 -1.4121 -1.4739 0.7101 -0.4183 -3.1112 12 Li :dyy 0.8585 -0.5680 -1.4121 -1.4739 0.7101 0.4183 -3.1112 13 Li :dzz 0.1824 0.0000 -1.9826 -0.8147 0.6773 -0.0000 -3.5186 14 Li :fxxz 0.0024 0.0289 -0.1341 -0.0536 -0.2989 0.2543 -0.3781 15 Li :fyyz 0.0024 -0.0289 -0.1341 -0.0536 -0.2989 -0.2543 -0.3781 16 Li :fzzz 0.0252 0.0000 -0.2953 -0.3089 -0.3055 -0.0000 -0.7305 17 F :s 0.0112 -0.0000 -0.0576 0.0191 0.0953 0.0000 -0.0689 18 F :s 0.1247 -0.0000 -0.3205 0.1490 0.6358 0.0000 -0.1439 19 F :s -0.0737 0.0000 0.0154 0.1349 -0.2378 -0.0000 0.1929 20 F :s 1.1387 -0.0000 -3.3070 -3.0170 3.1913 0.0000 -11.2560 21 F :pz -0.4057 0.0000 0.3575 -0.4994 0.0274 -0.0000 -0.3211 22 F :pz -0.0202 0.0000 0.1365 -0.0273 -0.1775 -0.0000 0.4583 23 F :pz -0.9787 -0.0000 2.1094 1.6100 -0.2347 0.0000 5.9258 24 F :dxx -0.0038 0.0002 0.0051 0.0156 -0.0259 0.0110 0.0144 25 F :dyy -0.0038 -0.0002 0.0051 0.0156 -0.0259 -0.0110 0.0144 26 F :dzz -0.0089 -0.0000 -0.0085 -0.0000 -0.0156 0.0000 0.0096 27 F :dxx -0.0559 0.0157 0.0340 0.1405 -0.2009 0.0211 0.1927 28 F :dyy -0.0559 -0.0157 0.0340 0.1405 -0.2009 -0.0211 0.1927 29 F :dzz -0.0378 -0.0000 -0.0770 0.0328 -0.1142 -0.0000 -0.0803 30 F :fxxz -0.0020 -0.0010 -0.0026 -0.0045 0.0012 -0.0032 -0.0130 31 F :fyyz -0.0020 0.0010 -0.0026 -0.0045 0.0012 0.0032 -0.0130 32 F :fzzz -0.0076 0.0000 0.0178 0.0051 -0.0158 -0.0000 0.0281 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -1.1204 -0.1212 -0.4791 -2.2319 3.1547 -2.1333 -0.0000 2 Li :px 0.5837 0.3687 2.2023 0.9925 -3.7409 2.0758 0.0000 3 Li :px 0.4299 -1.1111 -0.9907 0.9282 -0.5162 0.5324 0.0000 4 Li :dxz -0.1081 0.0384 -0.0955 -0.4226 -0.2237 -1.4703 -0.0000 5 Li :dxz 0.0285 -0.0958 0.2245 1.1670 0.2617 0.7772 -0.0000 6 Li :fxxx 0.0210 -0.0206 -0.0599 0.0231 0.2501 -0.0668 0.2041 7 Li :fxyy 0.0210 -0.0206 -0.0599 0.0231 0.2501 -0.0668 -0.6123 8 Li :fxzz -0.0040 -0.0188 -0.0696 0.0376 0.1635 -0.6209 -0.0000 9 F :px -1.0597 0.0827 -0.1799 -0.0210 -0.3755 0.1020 0.0000 10 F :px -0.0289 -0.0107 -0.0560 0.0729 0.0766 0.1499 -0.0000 11 F :px 0.3600 -0.0249 0.1070 0.3570 0.0596 0.8432 0.0000 12 F :dxz 0.0263 -0.0023 0.0037 0.0071 0.0047 -0.0212 -0.0000 13 F :dxz 0.0472 -0.0019 0.0069 -0.0144 -0.0138 -0.1273 0.0000 14 F :fxxx 0.0045 0.0009 0.0035 -0.0052 -0.0073 -0.0135 0.0006 15 F :fxyy 0.0045 0.0009 0.0035 -0.0052 -0.0073 -0.0135 -0.0018 16 F :fxzz -0.0162 0.0025 0.0027 -0.0008 -0.0166 0.0106 0.0000 Orbital 8 9 10 11 1 Li :px -0.9466 9.6008 21.7600 30.4019 2 Li :px 0.2949 -3.9757 -12.4025 -15.9498 3 Li :px 0.4218 -3.9749 -8.0773 -11.6641 4 Li :dxz 0.8371 1.1259 3.2141 2.9944 5 Li :dxz -0.4786 -0.4890 -0.5651 -0.5454 6 Li :fxxx 0.1903 -0.4528 -0.1148 -0.4675 7 Li :fxyy 0.1903 -0.4528 -0.1148 -0.4675 8 Li :fxzz -0.4407 -0.2320 0.6368 0.0084 9 F :px -0.0392 -0.4020 0.1227 0.6787 10 F :px 0.0524 -0.8569 0.5399 -0.9249 11 F :px -0.0094 -0.3314 -6.2649 -6.3509 12 F :dxz -0.0015 -0.0127 -0.0459 0.0090 13 F :dxz 0.0350 0.0194 -0.1598 1.5928 14 F :fxxx -0.0021 0.0530 -0.0308 0.0649 15 F :fxyy -0.0021 0.0530 -0.0308 0.0649 16 F :fxzz -0.0071 0.0361 -0.0575 -0.0146 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -1.1204 -0.1212 -0.4791 -2.2319 3.1547 -2.1333 -0.0000 2 Li :py 0.5837 0.3687 2.2023 0.9925 -3.7409 2.0758 0.0000 3 Li :py 0.4299 -1.1111 -0.9907 0.9282 -0.5162 0.5324 0.0000 4 Li :dyz -0.1081 0.0384 -0.0955 -0.4226 -0.2237 -1.4703 -0.0000 5 Li :dyz 0.0285 -0.0958 0.2245 1.1670 0.2617 0.7772 -0.0000 6 Li :fxxy 0.0210 -0.0206 -0.0599 0.0231 0.2501 -0.0668 -0.6123 7 Li :fyyy 0.0210 -0.0206 -0.0599 0.0231 0.2501 -0.0668 0.2041 8 Li :fyzz -0.0040 -0.0188 -0.0696 0.0376 0.1635 -0.6209 -0.0000 9 F :py -1.0597 0.0827 -0.1799 -0.0210 -0.3755 0.1020 0.0000 10 F :py -0.0289 -0.0107 -0.0560 0.0729 0.0766 0.1499 -0.0000 11 F :py 0.3600 -0.0249 0.1070 0.3570 0.0596 0.8432 0.0000 12 F :dyz 0.0263 -0.0023 0.0037 0.0071 0.0047 -0.0212 -0.0000 13 F :dyz 0.0472 -0.0019 0.0069 -0.0144 -0.0138 -0.1273 0.0000 14 F :fxxy 0.0045 0.0009 0.0035 -0.0052 -0.0073 -0.0135 -0.0018 15 F :fyyy 0.0045 0.0009 0.0035 -0.0052 -0.0073 -0.0135 0.0006 16 F :fyzz -0.0162 0.0025 0.0027 -0.0008 -0.0166 0.0106 0.0000 Orbital 8 9 10 11 1 Li :py -0.9466 9.6008 21.7600 30.4019 2 Li :py 0.2949 -3.9757 -12.4025 -15.9498 3 Li :py 0.4218 -3.9749 -8.0773 -11.6641 4 Li :dyz 0.8371 1.1259 3.2141 2.9944 5 Li :dyz -0.4786 -0.4890 -0.5651 -0.5454 6 Li :fxxy 0.1903 -0.4528 -0.1148 -0.4675 7 Li :fyyy 0.1903 -0.4528 -0.1148 -0.4675 8 Li :fyzz -0.4407 -0.2320 0.6368 0.0084 9 F :py -0.0392 -0.4020 0.1227 0.6787 10 F :py 0.0524 -0.8569 0.5399 -0.9249 11 F :py -0.0094 -0.3314 -6.2649 -6.3509 12 F :dyz -0.0015 -0.0127 -0.0459 0.0090 13 F :dyz 0.0350 0.0194 -0.1598 1.5928 14 F :fxxy -0.0021 0.0530 -0.0308 0.0649 15 F :fyyy -0.0021 0.0530 -0.0308 0.0649 16 F :fyzz -0.0071 0.0361 -0.0575 -0.0146 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2045 -1.2294 -0.7330 -0.6655 -0.0406 -0.2465 2 Li :dxy 1.1359 0.8365 0.4225 0.3208 0.0310 0.1151 3 Li :fxyz 0.0577 -0.5086 0.8601 -0.2783 0.0516 -0.1071 4 F :dxy 0.0004 -0.0220 0.0035 0.0172 0.0666 -1.1784 5 F :dxy 0.0315 -0.0422 -0.0353 1.1076 -0.0691 0.7093 6 F :fxyz -0.0020 0.0065 0.0055 -0.0319 -0.9992 -0.0600 Total CPU time used in SIRIUS : 0.70 seconds Total wall time used in SIRIUS : 0.11 seconds Date and time (Linux) : Wed Oct 9 16:57:20 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.9184 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.9275 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster MP2 energy : -104.8276035444665126 Iter. 1: Coupled cluster CC2 energy : -104.8275155003182419 Iter. 2: Coupled cluster CC2 energy : -104.8311440012109585 Iter. 3: Coupled cluster CC2 energy : -104.8325006681490947 Iter. 4: Coupled cluster CC2 energy : -104.8325500657356173 Iter. 5: Coupled cluster CC2 energy : -104.8325770799749250 Iter. 6: Coupled cluster CC2 energy : -104.8326164692092988 Iter. 7: Coupled cluster CC2 energy : -104.8326138016399938 Iter. 8: Coupled cluster CC2 energy : -104.8326137216784559 Iter. 9: Coupled cluster CC2 energy : -104.8326137945061305 Iter. 10: Coupled cluster CC2 energy : -104.8326138821406630 Iter. 11: Coupled cluster CC2 energy : -104.8326138993049028 Iter. 12: Coupled cluster CC2 energy : -104.8326139241652584 Iter. 13: Coupled cluster CC2 energy : -104.8326139340952068 CC2 energy converged to within 0.10D-07 is -104.832613934095 Final 2-norm of the CC vector function: 8.15471662D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.6061502700 Total MP2 energy: -104.8276035445 Total CC2 energy: -104.8326139341 +--------------------------------------------+ ! 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: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1418965654 3.8612019601 2 0.1789644931 4.8698715817 3 0.2092485362 5.6939423145 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.690717368659534 @@ 1 2 -104.653649440994158 @@ 1 3 -104.623365397874522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7327 % Double Excitation Contribution : 5.2673 % ||T1||/||T2|| : 4.2409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.921843 | | 1 1 | 3 2 | 31 | | -0.304873 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.115675 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.092332 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.081061 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.056027 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.093057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.194661 Printed all double excitations greater than 0.045901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5624 % Double Excitation Contribution : 3.4376 % ||T1||/||T2|| : 5.3000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.214831 | | 1 1 | 2 2 | 30 | | -0.519912 | | 1 1 | 3 2 | 31 | | 0.285359 | | 1 1 | 4 2 | 32 | | -0.678159 | | 1 1 | 7 2 | 35 | | -0.301261 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.051705 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.040585 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | -0.037435 | | 1 1 1 1 | 7 4 2 2 | 35 32 | 627 | 0.039924 | | 1 1 1 1 | 7 6 2 2 | 35 34 | 629 | -0.043158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196532 Printed all double excitations greater than 0.037082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1753 % Double Excitation Contribution : 3.8247 % ||T1||/||T2|| : 5.0145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.825529 | | 1 1 | 4 2 | 32 | | -0.472608 | | 1 1 | 7 2 | 35 | | -0.221231 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.065705 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.105804 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.042867 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.096117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196138 Printed all double excitations greater than 0.039114 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0971373270 2.6432411255 2 0.1248404736 3.3970820916 3 0.2052377902 5.5848043623 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.735476607116425 @@ 1 2 -104.707773460512911 @@ 1 3 -104.627376143940850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6572 % Double Excitation Contribution (+/-): 0.0749 % / 0.2679 % ||T1||/||T2|| : 17.0505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.519684 | | 1 1 | 2 2 | 30 | | -0.475428 | | 1 1 | 4 2 | 32 | | -0.593020 | | 1 1 | 6 2 | 34 | | 0.273738 | | 1 1 | 7 2 | 35 | | -0.252470 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.015874 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.013406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199657 Printed all double excitations greater than 0.011710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3291 % Double Excitation Contribution (+/-): 0.0633 % / 0.6076 % ||T1||/||T2|| : 12.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.764236 | | 1 1 | 3 2 | 31 | | -0.488771 | | 1 1 | 4 2 | 32 | | 0.260000 | | 1 1 | 7 2 | 35 | | 0.214811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.040764 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.037559 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.029034 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.019145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1805 % Double Excitation Contribution (+/-): 0.0459 % / 0.7736 % ||T1||/||T2|| : 11.0015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.792197 | | 1 1 | 4 2 | 32 | | -0.512546 | | 1 1 | 7 2 | 35 | | -0.245540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.042130 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.047204 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.040722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018105 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1526768740 4.1545490793 2 0.2432099171 6.6180784974 3 0.2842492285 7.7348149692 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.679937060059956 @@ 2 2 -104.589404017013507 @@ 2 3 -104.548364705553681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3829 % Double Excitation Contribution : 5.6171 % ||T1||/||T2|| : 4.0991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.902327 | | 2 1 | 2 2 | 17 | | -0.357871 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.104334 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.111398 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.094636 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.083702 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.049293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.194302 Printed all double excitations greater than 0.047401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9043 % Double Excitation Contribution : 5.0957 % ||T1||/||T2|| : 4.3156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.360308 | | 2 1 | 2 2 | 17 | | 0.895260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.075039 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.051937 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.072922 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.045307 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.085395 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.076954 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.099403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.194838 Printed all double excitations greater than 0.045147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1882 % Double Excitation Contribution : 4.8118 % ||T1||/||T2|| : 4.4477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.970157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.060204 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.082123 | | 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.065692 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.094363 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.058798 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.048217 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.055327 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.057906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195129 Printed all double excitations greater than 0.043872 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1296955766 3.5291961644 2 0.2245122017 6.1092877808 3 0.2686930704 7.3115103739 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.702918357523842 @@ 2 2 -104.608101732376156 @@ 2 3 -104.563920863668400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3682 % Double Excitation Contribution (+/-): 0.0366 % / 0.5952 % ||T1||/||T2|| : 12.5409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.814068 | | 2 1 | 2 2 | 17 | | -0.539314 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.032851 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.033717 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.026058 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.033004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.015897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9285 % Double Excitation Contribution (+/-): 0.0354 % / 1.0361 % ||T1||/||T2|| : 9.6089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.559620 | | 2 1 | 2 2 | 17 | | 0.744720 | | 2 1 | 3 2 | 18 | | -0.265955 | | 2 1 | 4 2 | 19 | | 0.220711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.026618 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.035493 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.038052 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.034484 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.036252 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.034088 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.038005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2749 % Double Excitation Contribution (+/-): 0.0435 % / 0.6816 % ||T1||/||T2|| : 11.7008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 17 | | 0.320636 | | 2 1 | 3 2 | 18 | | 0.931186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.034533 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.032358 | | 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.029699 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.030655 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.019582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017031 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1526768740 4.1545490793 2 0.2432099171 6.6180784974 3 0.2842492285 7.7348149692 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.679937060059956 @@ 3 2 -104.589404017013507 @@ 3 3 -104.548364705553652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3829 % Double Excitation Contribution : 5.6171 % ||T1||/||T2|| : 4.0991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.902327 | | 3 1 | 2 2 | 17 | | -0.357871 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.104334 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.111398 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.094636 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.083702 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.049293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.194302 Printed all double excitations greater than 0.047401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9043 % Double Excitation Contribution : 5.0957 % ||T1||/||T2|| : 4.3156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.360308 | | 3 1 | 2 2 | 17 | | 0.895260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.075039 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.051937 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.072922 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.045307 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.085395 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.076954 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.099403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.194838 Printed all double excitations greater than 0.045147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1882 % Double Excitation Contribution : 4.8118 % ||T1||/||T2|| : 4.4477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.970157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.060204 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.082123 | | 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.065692 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.094363 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.058798 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.048217 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.055327 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.057906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195129 Printed all double excitations greater than 0.043872 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1296955766 3.5291961644 2 0.2245122017 6.1092877808 3 0.2686930704 7.3115103739 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.702918357523842 @@ 3 2 -104.608101732376184 @@ 3 3 -104.563920863668343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3682 % Double Excitation Contribution (+/-): 0.0366 % / 0.5952 % ||T1||/||T2|| : 12.5409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.814068 | | 3 1 | 2 2 | 17 | | -0.539314 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.032851 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.033717 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.026058 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.033004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.015897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9285 % Double Excitation Contribution (+/-): 0.0354 % / 1.0361 % ||T1||/||T2|| : 9.6089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.559620 | | 3 1 | 2 2 | 17 | | 0.744720 | | 3 1 | 3 2 | 18 | | -0.265955 | | 3 1 | 4 2 | 19 | | 0.220711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.026618 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.035493 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.038052 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.034484 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.036252 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.034088 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.038005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2749 % Double Excitation Contribution (+/-): 0.0435 % / 0.6816 % ||T1||/||T2|| : 11.7008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 17 | | 0.320636 | | 3 1 | 3 2 | 18 | | 0.931186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.034533 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.032358 | | 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.029699 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.030655 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.019582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017031 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2825207139 7.6877796928 2 0.5773750451 15.7111741842 3 0.6362490302 17.3132168152 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.550093220210883 @@ 4 2 -104.255238889042218 @@ 4 3 -104.196364903849826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6024 % Double Excitation Contribution : 5.3976 % ||T1||/||T2|| : 4.1865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.968657 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.049232 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.053604 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.053601 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.068212 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.103225 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.075303 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.079420 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.088689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.194528 Printed all double excitations greater than 0.046465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4403 % Double Excitation Contribution : 99.5597 % ||T1||/||T2|| : 0.0665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | -0.044224 | | 4 1 | 2 2 | 8 | | 0.048026 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.997407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.013270 Printed all double excitations greater than 0.199559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1203 % Double Excitation Contribution : 5.8797 % ||T1||/||T2|| : 4.0009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 8 | | -0.963474 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.073032 | | 3 2 1 1 | 4 2 2 2 | 19 17 | 1043 | 0.056686 | | 3 2 1 1 | 2 4 2 2 | 17 19 | 1169 | 0.056686 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.050197 | | 4 1 1 1 | 1 16 1 1 | 1 16 | 4727 | 0.052560 | | 4 1 1 1 | 4 16 1 1 | 4 16 | 4730 | -0.069590 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.090383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194031 Printed all double excitations greater than 0.048496 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** 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 0.2786535248 7.5825481235 2 0.5767693791 15.6946931760 3 0.6318948311 17.1947330290 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.553960409343645 @@ 4 2 -104.255844554965122 @@ 4 3 -104.200719103008737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3076 % Double Excitation Contribution (+/-): 0.0390 % / 0.6534 % ||T1||/||T2|| : 11.9762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.990166 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.033356 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.035100 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.035123 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.036872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0128 % Double Excitation Contribution (+/-): 0.0001 % / 99.9871 % ||T1||/||T2|| : 0.0113 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 | 28 | | 0.007957 | | 3 2 | 1 1 | 13 | | -0.007943 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | 0.999935 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002261 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1365 % Double Excitation Contribution (+/-): 0.0403 % / 0.8231 % ||T1||/||T2|| : 10.7151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 8 | | 0.983837 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.031193 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.031227 | | 4 1 1 1 | 1 16 1 1 | 1 16 | (-) 4727 | 0.026734 | | 4 1 1 1 | 2 16 1 1 | 2 16 | (-) 4728 | -0.022189 | | 4 1 1 1 | 4 16 1 1 | 4 16 | (-) 4730 | -0.024561 | | 4 1 1 1 | 6 16 1 1 | 6 16 | (-) 4732 | 0.019432 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.027058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018584 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -104.8326139340952068 Iter. 1: Coupled cluster CCSD energy : -104.8415910289294004 Iter. 2: Coupled cluster CCSD energy : -104.8459226689587069 Iter. 3: Coupled cluster CCSD energy : -104.8458019665494447 Iter. 4: Coupled cluster CCSD energy : -104.8457383693477425 Iter. 5: Coupled cluster CCSD energy : -104.8457189967461716 Iter. 6: Coupled cluster CCSD energy : -104.8457223043404980 Iter. 7: Coupled cluster CCSD energy : -104.8457155424170821 Iter. 8: Coupled cluster CCSD energy : -104.8457138331110059 Iter. 9: Coupled cluster CCSD energy : -104.8457140430054721 Iter. 10: Coupled cluster CCSD energy : -104.8457134645559421 Iter. 11: Coupled cluster CCSD energy : -104.8457133572582478 Iter. 12: Coupled cluster CCSD energy : -104.8457132492678170 Iter. 13: Coupled cluster CCSD energy : -104.8457132550153403 CCSD energy converged to within 0.10D-07 is -104.845713255015 Final 2-norm of the CC vector function: 4.93624018D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.6061502700 Total RSTAR energy: -104.8326139341 Total CCSD energy: -104.8457132550 +--------------------------------------------+ ! 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: 8890 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 0.1372982563 3.7360756025 2 0.1771425250 4.8202933083 3 0.2012311612 5.4757784413 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.708414998752758 @@ 1 2 -104.668570729993405 @@ 1 3 -104.644482093857164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0002 % Double Excitation Contribution : 9.9998 % ||T1||/||T2|| : 3.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.902113 | | 1 1 | 3 2 | 31 | | -0.288652 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.128567 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.134204 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.089045 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.139275 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.133289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.189737 Printed all double excitations greater than 0.063245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5399 % Double Excitation Contribution : 7.4601 % ||T1||/||T2|| : 3.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | -0.543899 | | 1 1 | 3 2 | 31 | | 0.297006 | | 1 1 | 4 2 | 32 | | -0.657271 | | 1 1 | 7 2 | 35 | | -0.281147 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.077411 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.087410 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | -0.060866 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | -0.084965 | | 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | -0.055076 | | 1 1 1 1 | 7 6 2 2 | 35 34 | 629 | -0.068139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.192395 Printed all double excitations greater than 0.054626 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7206 % Double Excitation Contribution : 10.2794 % ||T1||/||T2|| : 2.9544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.771558 | | 1 1 | 4 2 | 32 | | -0.486177 | | 1 1 | 7 2 | 35 | | -0.236224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.087276 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.144048 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.125136 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.168415 | | 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.074861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.189442 Printed all double excitations greater than 0.064123 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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 0.0995923664 2.7100461476 2 0.1216180382 3.3093951637 3 0.2003603418 5.4520822423 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.746120888576286 @@ 1 2 -104.724095216838762 @@ 1 3 -104.645352913173383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4688 % Double Excitation Contribution (+/-): 0.0782 % / 0.4530 % ||T1||/||T2|| : 13.6847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.523472 | | 1 1 | 2 2 | 30 | | -0.477946 | | 1 1 | 4 2 | 32 | | -0.588809 | | 1 1 | 6 2 | 34 | | 0.270690 | | 1 1 | 7 2 | 35 | | -0.249728 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.021208 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.017979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2660 % Double Excitation Contribution (+/-): 0.0565 % / 1.6775 % ||T1||/||T2|| : 7.5279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.755986 | | 1 1 | 2 2 | 30 | | 0.203904 | | 1 1 | 3 2 | 31 | | -0.481492 | | 1 1 | 4 2 | 32 | | 0.264304 | | 1 1 | 7 2 | 35 | | 0.212971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.061917 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.071165 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.050160 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.036117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7290 % Double Excitation Contribution (+/-): 0.0371 % / 2.2339 % ||T1||/||T2|| : 6.5599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.780684 | | 1 1 | 4 2 | 32 | | -0.517816 | | 1 1 | 7 2 | 35 | | -0.243257 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.055217 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.099019 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.060989 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.034258 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.030308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030140 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.1454230654 3.9571629048 2 0.2372140030 6.4549213752 3 0.2757877846 7.5045673679 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.700290189646012 @@ 2 2 -104.608499252032445 @@ 2 3 -104.569925470387872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0372 % Double Excitation Contribution : 11.9628 % ||T1||/||T2|| : 2.7128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.866654 | | 2 1 | 2 2 | 17 | | -0.357149 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.119755 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.147821 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.174502 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.135814 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.084450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.187656 Printed all double excitations greater than 0.069175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1157 % Double Excitation Contribution : 10.8843 % ||T1||/||T2|| : 2.8614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.363240 | | 2 1 | 2 2 | 17 | | 0.863097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.119972 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.075865 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.074050 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.110316 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.119523 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.177680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.188802 Printed all double excitations greater than 0.065983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7066 % Double Excitation Contribution : 12.2934 % ||T1||/||T2|| : 2.6710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.933288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.074406 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.140862 | | 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.159295 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.146542 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.071276 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.085228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.187304 Printed all double excitations greater than 0.070124 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.1266653568 3.4467396902 2 0.2200185093 5.9870081889 3 0.2629925092 7.1563902113 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.719047898206853 @@ 2 2 -104.625694745751389 @@ 2 3 -104.582720745849130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3108 % Double Excitation Contribution (+/-): 0.0286 % / 1.6606 % ||T1||/||T2|| : 7.6289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.818688 | | 2 1 | 2 2 | 17 | | -0.526242 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.046400 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.054284 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.058483 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.054766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5384 % Double Excitation Contribution (+/-): 0.0214 % / 2.4402 % ||T1||/||T2|| : 6.2948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.524551 | | 2 1 | 2 2 | 17 | | 0.762569 | | 2 1 | 3 2 | 18 | | -0.258751 | | 2 1 | 4 2 | 19 | | 0.223294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042340 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.037952 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.052277 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.071741 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.056740 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.044334 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.050777 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.039796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197523 Printed all double excitations greater than 0.031379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8549 % Double Excitation Contribution (+/-): 0.0332 % / 2.1119 % ||T1||/||T2|| : 6.7541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 17 | | 0.301309 | | 2 1 | 3 2 | 18 | | 0.931334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.058775 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.060315 | | 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.070981 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.056517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197843 Printed all double excitations greater than 0.029292 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.1454230654 3.9571629048 2 0.2372140030 6.4549213751 3 0.2757877846 7.5045673679 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.700290189646012 @@ 3 2 -104.608499252032473 @@ 3 3 -104.569925470387872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0372 % Double Excitation Contribution : 11.9628 % ||T1||/||T2|| : 2.7128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.866654 | | 3 1 | 2 2 | 17 | | -0.357149 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.119755 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.147821 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.174502 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.135814 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.084450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.187656 Printed all double excitations greater than 0.069175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1157 % Double Excitation Contribution : 10.8843 % ||T1||/||T2|| : 2.8614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.363240 | | 3 1 | 2 2 | 17 | | 0.863097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.119972 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.075865 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.074050 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.110316 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.119523 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.177680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.188802 Printed all double excitations greater than 0.065983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7066 % Double Excitation Contribution : 12.2934 % ||T1||/||T2|| : 2.6710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.933288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.074406 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.140862 | | 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.159295 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.146542 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.071276 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.085228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.187304 Printed all double excitations greater than 0.070124 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.1266653568 3.4467396902 2 0.2200185093 5.9870081889 3 0.2629925092 7.1563902113 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.719047898206867 @@ 3 2 -104.625694745751403 @@ 3 3 -104.582720745849144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3108 % Double Excitation Contribution (+/-): 0.0286 % / 1.6606 % ||T1||/||T2|| : 7.6289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.818688 | | 3 1 | 2 2 | 17 | | -0.526242 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.046400 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.054284 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.058483 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.054766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5384 % Double Excitation Contribution (+/-): 0.0214 % / 2.4402 % ||T1||/||T2|| : 6.2948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.524551 | | 3 1 | 2 2 | 17 | | 0.762569 | | 3 1 | 3 2 | 18 | | -0.258751 | | 3 1 | 4 2 | 19 | | 0.223294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042340 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.037952 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.052277 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.071741 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.056740 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.044334 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.050777 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.039796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197523 Printed all double excitations greater than 0.031379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8549 % Double Excitation Contribution (+/-): 0.0332 % / 2.1119 % ||T1||/||T2|| : 6.7541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 17 | | 0.301309 | | 3 1 | 3 2 | 18 | | 0.931334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.058775 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.060315 | | 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.070981 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.056517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197843 Printed all double excitations greater than 0.029292 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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 0.2725356595 7.4160725426 2 0.4238280774 11.5329486528 3 0.5275022799 14.3540672087 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.573177595475855 @@ 4 2 -104.421885177627985 @@ 4 3 -104.318210975164106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3432 % Double Excitation Contribution : 12.6568 % ||T1||/||T2|| : 2.6270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.930179 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.075375 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.075375 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.096660 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.165471 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.127602 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.114203 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.136184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.186915 Printed all double excitations greater than 0.071153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0780 % Double Excitation Contribution : 98.9220 % ||T1||/||T2|| : 0.1044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.069815 | | 4 1 | 2 2 | 8 | | 0.046707 | | 4 1 | 3 2 | 9 | | 0.059697 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.430656 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.408591 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.408589 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.328448 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.308376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8561 Printed all single excitations greater than 0.020765 Printed all double excitations greater than 0.198919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6021 % Double Excitation Contribution : 97.3979 % ||T1||/||T2|| : 0.1635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | -0.078858 | | 4 1 | 2 2 | 8 | | 0.123991 | | 4 1 | 3 2 | 9 | | 0.065879 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.483828 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.312249 | | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.238909 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.375893 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.333408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8167 Printed all single excitations greater than 0.032262 Printed all double excitations greater than 0.197381 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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 0.2717885854 7.3957436206 2 0.4178132705 11.3692774307 3 0.5076289630 13.8132867470 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.573924669636014 @@ 4 2 -104.427899984549256 @@ 4 3 -104.338084292064423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7126 % Double Excitation Contribution (+/-): 0.0282 % / 2.2592 % ||T1||/||T2|| : 6.5358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.982664 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.079606 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.065466 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.058123 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.068854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197699 Printed all double excitations greater than 0.030248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0417 % Double Excitation Contribution (+/-): 0.1158 % / 99.8424 % ||T1||/||T2|| : 0.0204 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 | 28 | | -0.010677 | | 2 3 | 2 1 | 29 | | 0.008933 | | 3 2 | 1 1 | 13 | | 0.010677 | | 3 2 | 2 1 | 14 | | -0.008933 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.463264 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.443921 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.443921 | | 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.370489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8639 Printed all single excitations greater than 0.004086 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3813 % Double Excitation Contribution (+/-): 0.1086 % / 96.5101 % ||T1||/||T2|| : 0.1871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.139540 | | 4 1 | 2 2 | 8 | | -0.102747 | | 4 1 | 3 2 | 9 | | 0.057325 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.338048 | | 3 2 1 1 | 3 1 2 2 | 18 16 | (-) 978 | -0.336125 | | 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | 0.241980 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.338048 | | 3 2 1 1 | 1 3 2 2 | 16 18 | (-) 1104 | 0.336126 | | 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | -0.241980 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | 0.367890 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.271480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9022 Printed all single excitations greater than 0.036776 Printed all double excitations greater than 0.196590 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -104.8457132550153403 Iter. 1: Coupled cluster CC3 energy : -104.8513383230523459 Iter. 2: Coupled cluster CC3 energy : -104.8513469307642367 Iter. 3: Coupled cluster CC3 energy : -104.8517662323478419 Iter. 4: Coupled cluster CC3 energy : -104.8517426389673659 Iter. 5: Coupled cluster CC3 energy : -104.8517272290398239 Iter. 6: Coupled cluster CC3 energy : -104.8517265399026570 Iter. 7: Coupled cluster CC3 energy : -104.8517261903986508 Iter. 8: Coupled cluster CC3 energy : -104.8517252689389352 Iter. 9: Coupled cluster CC3 energy : -104.8517253906155275 Iter. 10: Coupled cluster CC3 energy : -104.8517250704303336 Iter. 11: Coupled cluster CC3 energy : -104.8517250199138147 Iter. 12: Coupled cluster CC3 energy : -104.8517249936089542 Iter. 13: Coupled cluster CC3 energy : -104.8517249826283688 Iter. 14: Coupled cluster CC3 energy : -104.8517249803875444 CC3 energy converged to within 0.10D-07 is -104.851724980388 Final 2-norm of the CC vector function: 4.62389830D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.6061502700 Total RSTAR energy: -104.8457132550 Total CC3 energy: -104.8517249804 +--------------------------------------------+ ! 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: 8890 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= 0.201231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1321984546 3.5973029403 2 0.1752708730 4.7693630649 3 0.1952162543 5.3121044995 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.719526525779798 @@ 1 2 -104.676454107427617 @@ 1 3 -104.656508726096845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3809 % Double Excitation Contribution : 12.6191 % ||T1||/||T2|| : 2.6314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.889986 | | 1 1 | 3 2 | 31 | | -0.280195 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.140296 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.150060 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.092708 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.168400 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.147861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.186955 Printed all double excitations greater than 0.071047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7291 % Double Excitation Contribution : 9.2709 % ||T1||/||T2|| : 3.1283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | -0.600932 | | 1 1 | 3 2 | 31 | | 0.295003 | | 1 1 | 4 2 | 32 | | -0.615096 | | 1 1 | 7 2 | 35 | | -0.253863 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.082579 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.087960 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | -0.080233 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | -0.111110 | | 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | -0.062439 | | 1 1 1 1 | 7 6 2 2 | 35 34 | 629 | -0.074413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190504 Printed all double excitations greater than 0.060896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5320 % Double Excitation Contribution : 13.4680 % ||T1||/||T2|| : 2.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.674328 | | 1 1 | 4 2 | 32 | | -0.564932 | | 1 1 | 7 2 | 35 | | -0.270688 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.085822 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.149483 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.144194 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.182269 | | 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.105798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.186045 Printed all double excitations greater than 0.073398 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= 0.195216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132207 3.597523 2 0.175278 4.769549 3 0.195226 5.312362 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.656499251190624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3810 % Double Excitation Contribution : 12.6190 % ||T1||/||T2|| : 2.6315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.889984 | | 1 1 | 3 2 | 31 | | -0.280203 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.140296 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.150060 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.092710 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.168397 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.147861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.186956 Printed all double excitations greater than 0.071046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7289 % Double Excitation Contribution : 9.2711 % ||T1||/||T2|| : 3.1283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | -0.600881 | | 1 1 | 3 2 | 31 | | 0.294987 | | 1 1 | 4 2 | 32 | | -0.615137 | | 1 1 | 7 2 | 35 | | -0.253882 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.082585 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.087979 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | -0.080221 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | -0.111099 | | 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | -0.062443 | | 1 1 1 1 | 7 6 2 2 | 35 34 | 629 | -0.074418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190503 Printed all double excitations greater than 0.060897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5315 % Double Excitation Contribution : 13.4685 % ||T1||/||T2|| : 2.5347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.674418 | | 1 1 | 4 2 | 32 | | -0.564848 | | 1 1 | 7 2 | 35 | | -0.270653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.085830 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.149495 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.144211 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.182278 | | 1 1 1 1 | 7 2 2 2 | 35 30 | 625 | 0.105799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.186045 Printed all double excitations greater than 0.073399 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= 0.175278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132243 3.598508 2 0.175303 4.770250 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.676421496284078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3952 % Double Excitation Contribution : 12.6048 % ||T1||/||T2|| : 2.6332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.890053 | | 1 1 | 3 2 | 31 | | -0.280241 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.140190 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.149983 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.092624 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.168308 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.147797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.186971 Printed all double excitations greater than 0.071006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7358 % Double Excitation Contribution : 9.2642 % ||T1||/||T2|| : 3.1296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | -0.600884 | | 1 1 | 3 2 | 31 | | 0.294936 | | 1 1 | 4 2 | 32 | | -0.615172 | | 1 1 | 7 2 | 35 | | -0.253907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.082587 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.087983 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | -0.080193 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | -0.111069 | | 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | -0.062413 | | 1 1 1 1 | 7 6 2 2 | 35 34 | 629 | -0.074389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190511 Printed all double excitations greater than 0.060874 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132314 3.600443 Converged root to diff. -0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.719411114230596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4280 % Double Excitation Contribution : 12.5720 % ||T1||/||T2|| : 2.6371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.890239 | | 1 1 | 3 2 | 31 | | -0.280239 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.140009 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.149844 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.092453 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.167993 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.147663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.187006 Printed all double excitations greater than 0.070914 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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= 0.200360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1005221110 2.7353457828 2 0.1184338270 3.2227483698 3 0.1954956982 5.3197085554 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.751202869432106 @@ 1 2 -104.733291153394646 @@ 1 3 -104.656229282176568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3981 % Double Excitation Contribution (+/-): 0.0846 % / 0.5173 % ||T1||/||T2|| : 12.8509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.523173 | | 1 1 | 2 2 | 30 | | -0.483553 | | 1 1 | 4 2 | 32 | | -0.585608 | | 1 1 | 6 2 | 34 | | 0.269275 | | 1 1 | 7 2 | 35 | | -0.248029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.022892 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.019629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6639 % Double Excitation Contribution (+/-): 0.0640 % / 2.2721 % ||T1||/||T2|| : 6.4657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.718140 | | 1 1 | 2 2 | 30 | | 0.248665 | | 1 1 | 3 2 | 31 | | -0.474909 | | 1 1 | 4 2 | 32 | | 0.303919 | | 1 1 | 7 2 | 35 | | 0.229003 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.070607 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.084487 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.056001 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.043857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.030569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9228 % Double Excitation Contribution (+/-): 0.0401 % / 3.0371 % ||T1||/||T2|| : 5.6122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.771181 | | 1 1 | 4 2 | 32 | | -0.521751 | | 1 1 | 7 2 | 35 | | -0.244379 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.060109 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.118646 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.068280 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.048967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035084 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= 0.195496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100523 2.735381 2 0.118437 3.222823 3 0.195500 5.319815 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.656225387729904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3981 % Double Excitation Contribution (+/-): 0.0846 % / 0.5173 % ||T1||/||T2|| : 12.8508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.523204 | | 1 1 | 2 2 | 30 | | -0.483543 | | 1 1 | 4 2 | 32 | | -0.585595 | | 1 1 | 6 2 | 34 | | 0.269269 | | 1 1 | 7 2 | 35 | | -0.248019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.022894 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.019628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6639 % Double Excitation Contribution (+/-): 0.0640 % / 2.2721 % ||T1||/||T2|| : 6.4657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.718172 | | 1 1 | 2 2 | 30 | | 0.248634 | | 1 1 | 3 2 | 31 | | -0.474910 | | 1 1 | 4 2 | 32 | | 0.303885 | | 1 1 | 7 2 | 35 | | 0.228989 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.070608 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.084488 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.056002 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.043856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.030569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9228 % Double Excitation Contribution (+/-): 0.0401 % / 3.0371 % ||T1||/||T2|| : 5.6122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.771181 | | 1 1 | 4 2 | 32 | | -0.521751 | | 1 1 | 7 2 | 35 | | -0.244379 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.060109 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.118646 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.068280 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.048967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035084 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= 0.118437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100559 2.736341 2 0.118540 3.225641 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= 0.118540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100559 2.736340 2 0.118540 3.225640 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.733184892951002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3990 % Double Excitation Contribution (+/-): 0.0845 % / 0.5165 % ||T1||/||T2|| : 12.8607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.523717 | | 1 1 | 2 2 | 30 | | -0.483381 | | 1 1 | 4 2 | 32 | | -0.585401 | | 1 1 | 6 2 | 34 | | 0.269167 | | 1 1 | 7 2 | 35 | | -0.247840 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.022911 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.019600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6758 % Double Excitation Contribution (+/-): 0.0638 % / 2.2603 % ||T1||/||T2|| : 6.4828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.718946 | | 1 1 | 2 2 | 30 | | 0.247958 | | 1 1 | 3 2 | 31 | | -0.474975 | | 1 1 | 4 2 | 32 | | 0.303091 | | 1 1 | 7 2 | 35 | | 0.228700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.070462 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.084217 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.055919 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | -0.043711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197662 Printed all double excitations greater than 0.030490 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.100559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100563 2.736466 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.751161696162370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3990 % Double Excitation Contribution (+/-): 0.0845 % / 0.5165 % ||T1||/||T2|| : 12.8607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.523717 | | 1 1 | 2 2 | 30 | | -0.483381 | | 1 1 | 4 2 | 32 | | -0.585401 | | 1 1 | 6 2 | 34 | | 0.269167 | | 1 1 | 7 2 | 35 | | -0.247840 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.022911 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.019600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015504 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.275788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1391096258 3.7853654763 2 0.2314853459 6.2990366865 3 0.2689790901 7.3192933654 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.712615354538457 @@ 2 2 -104.620239634479120 @@ 2 3 -104.582745890277351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8951 % Double Excitation Contribution : 15.1049 % ||T1||/||T2|| : 2.3707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.849994 | | 2 1 | 2 2 | 17 | | -0.353022 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.129115 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.162704 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.203623 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.150239 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.079255 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.097528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.184277 Printed all double excitations greater than 0.077730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0908 % Double Excitation Contribution : 13.9092 % ||T1||/||T2|| : 2.4879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.358557 | | 2 1 | 2 2 | 17 | | 0.848284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.134616 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.076679 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.081753 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.080543 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.119936 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.135375 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.207176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.185570 Printed all double excitations greater than 0.074590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7612 % Double Excitation Contribution : 16.2388 % ||T1||/||T2|| : 2.2711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.911202 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.081712 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.155968 | | 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.190326 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.159283 | | 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.095411 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.084974 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.085859 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.098928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.183042 Printed all double excitations greater than 0.080595 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= 0.268979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139122 3.785697 2 0.231496 6.299338 3 0.268993 7.319659 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.582732470461778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8952 % Double Excitation Contribution : 15.1048 % ||T1||/||T2|| : 2.3707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.849997 | | 2 1 | 2 2 | 17 | | -0.353015 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.129117 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.162704 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.203623 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.150239 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.079255 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.097526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.184277 Printed all double excitations greater than 0.077730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0909 % Double Excitation Contribution : 13.9091 % ||T1||/||T2|| : 2.4879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.358550 | | 2 1 | 2 2 | 17 | | 0.848286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.134615 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.076677 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.081753 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.080543 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.119939 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.135375 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.207176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.185570 Printed all double excitations greater than 0.074590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7610 % Double Excitation Contribution : 16.2390 % ||T1||/||T2|| : 2.2711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.911203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.081711 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.155968 | | 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.190328 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.159284 | | 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.095413 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.084974 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.085852 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.098926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.183042 Printed all double excitations greater than 0.080595 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= 0.231496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139195 3.787689 2 0.231564 6.301171 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.620161217955896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9295 % Double Excitation Contribution : 15.0705 % ||T1||/||T2|| : 2.3739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.850185 | | 2 1 | 2 2 | 17 | | -0.353049 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.128946 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.162570 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.203344 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.150114 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.079048 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.097396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.184314 Printed all double excitations greater than 0.077641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1222 % Double Excitation Contribution : 13.8778 % ||T1||/||T2|| : 2.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.358593 | | 2 1 | 2 2 | 17 | | 0.848456 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.134504 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.076469 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.081661 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.080461 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.119789 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.135274 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.206906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.185604 Printed all double excitations greater than 0.074506 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139369 3.792422 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139369 3.792414 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.712356318970677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0026 % Double Excitation Contribution : 14.9974 % ||T1||/||T2|| : 2.3807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.850589 | | 2 1 | 2 2 | 17 | | -0.353115 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.128665 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.162289 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.202719 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.149848 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.078530 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | -0.097102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.184394 Printed all double excitations greater than 0.077453 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.262993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1236028748 3.3634053163 2 0.2155883915 5.8664585520 3 0.2592150500 7.0536003194 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.728122105563855 @@ 2 2 -104.636136588897728 @@ 2 3 -104.592509930355789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7568 % Double Excitation Contribution (+/-): 0.0301 % / 2.2130 % ||T1||/||T2|| : 6.6015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.824181 | | 2 1 | 2 2 | 17 | | -0.514397 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.052244 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.062479 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.071848 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.062339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197744 Printed all double excitations greater than 0.029954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8022 % Double Excitation Contribution (+/-): 0.0228 % / 3.1750 % ||T1||/||T2|| : 5.5020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.492116 | | 2 1 | 2 2 | 17 | | 0.781831 | | 2 1 | 3 2 | 18 | | -0.250800 | | 2 1 | 4 2 | 19 | | 0.223381 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.047511 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.039984 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.057954 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.086146 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.062583 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.041859 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.049527 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.056557 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.047215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1575 % Double Excitation Contribution (+/-): 0.0356 % / 2.8069 % ||T1||/||T2|| : 5.8464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 17 | | 0.290363 | | 2 1 | 3 2 | 18 | | 0.932003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.065594 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.069803 | | 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.086926 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.064773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.033719 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= 0.259215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123605 3.363460 2 0.215591 5.866524 3 0.259217 7.053655 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.592507933175654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7568 % Double Excitation Contribution (+/-): 0.0301 % / 2.2130 % ||T1||/||T2|| : 6.6015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.824178 | | 2 1 | 2 2 | 17 | | -0.514401 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.052244 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.062478 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.071847 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.062339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197744 Printed all double excitations greater than 0.029954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8022 % Double Excitation Contribution (+/-): 0.0228 % / 3.1750 % ||T1||/||T2|| : 5.5019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.492125 | | 2 1 | 2 2 | 17 | | 0.781824 | | 2 1 | 3 2 | 18 | | -0.250804 | | 2 1 | 4 2 | 19 | | 0.223380 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.047511 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.039985 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.057955 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.086147 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.062583 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.041860 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.049527 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.056557 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.047215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1575 % Double Excitation Contribution (+/-): 0.0356 % / 2.8069 % ||T1||/||T2|| : 5.8464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 17 | | 0.290363 | | 2 1 | 3 2 | 18 | | 0.932003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.065594 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.069803 | | 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.086926 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.064773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.033719 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= 0.215591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123652 3.364747 2 0.215647 5.868056 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.636077870160506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7616 % Double Excitation Contribution (+/-): 0.0301 % / 2.2083 % ||T1||/||T2|| : 6.6087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.824124 | | 2 1 | 2 2 | 17 | | -0.514516 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.052165 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.062409 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.071757 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.062279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197749 Printed all double excitations greater than 0.029922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8077 % Double Excitation Contribution (+/-): 0.0227 % / 3.1696 % ||T1||/||T2|| : 5.5068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.492414 | | 2 1 | 2 2 | 17 | | 0.781697 | | 2 1 | 3 2 | 18 | | -0.250777 | | 2 1 | 4 2 | 19 | | 0.223342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.047479 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.039929 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.057921 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.086056 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.062556 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.041809 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.049473 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.056499 | | 4 1 3 1 | 6 22 1 1 | 64 22 | (-) 1408 | -0.047179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.196782 Printed all double excitations greater than 0.035734 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123762 3.367730 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123762 3.367728 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.727963249780572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7764 % Double Excitation Contribution (+/-): 0.0301 % / 2.1936 % ||T1||/||T2|| : 6.6311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.824125 | | 2 1 | 2 2 | 17 | | -0.514628 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.051986 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.062247 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.071442 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.062122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029824 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.275788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1391096258 3.7853654763 2 0.2314853459 6.2990366865 3 0.2689790901 7.3192933654 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.712615354538457 @@ 3 2 -104.620239634479134 @@ 3 3 -104.582745890277351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8951 % Double Excitation Contribution : 15.1049 % ||T1||/||T2|| : 2.3707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.849994 | | 3 1 | 2 2 | 17 | | -0.353022 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.129115 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.162704 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.203623 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.150239 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.079255 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.097528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.184277 Printed all double excitations greater than 0.077730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0908 % Double Excitation Contribution : 13.9092 % ||T1||/||T2|| : 2.4879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.358557 | | 3 1 | 2 2 | 17 | | 0.848284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.134616 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.076679 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.081753 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.080543 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.119936 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.135375 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.207176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.185570 Printed all double excitations greater than 0.074590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7612 % Double Excitation Contribution : 16.2388 % ||T1||/||T2|| : 2.2711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.911202 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.081712 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.155968 | | 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.190326 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.159283 | | 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.095411 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.084974 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.085859 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.098928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.183042 Printed all double excitations greater than 0.080595 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= 0.268979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139122 3.785697 2 0.231496 6.299338 3 0.268993 7.319659 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.582732470461764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8952 % Double Excitation Contribution : 15.1048 % ||T1||/||T2|| : 2.3707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.849997 | | 3 1 | 2 2 | 17 | | -0.353015 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.129117 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.162704 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.203623 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.150239 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.079255 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.097526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.184277 Printed all double excitations greater than 0.077730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0909 % Double Excitation Contribution : 13.9091 % ||T1||/||T2|| : 2.4879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.358550 | | 3 1 | 2 2 | 17 | | 0.848286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.134615 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.076677 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.081753 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.080543 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.119939 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.135375 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.207176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.185570 Printed all double excitations greater than 0.074590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7610 % Double Excitation Contribution : 16.2390 % ||T1||/||T2|| : 2.2711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.911203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.081711 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.155968 | | 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.190328 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.159284 | | 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.095413 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.084974 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.085852 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.098926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.183042 Printed all double excitations greater than 0.080595 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= 0.231496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139195 3.787689 2 0.231564 6.301171 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.620161217955925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9295 % Double Excitation Contribution : 15.0705 % ||T1||/||T2|| : 2.3739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.850185 | | 3 1 | 2 2 | 17 | | -0.353049 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.128946 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.162570 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.203344 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.150114 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.079048 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.097396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.184314 Printed all double excitations greater than 0.077641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1222 % Double Excitation Contribution : 13.8778 % ||T1||/||T2|| : 2.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.358593 | | 3 1 | 2 2 | 17 | | 0.848456 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.134504 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.076469 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.081661 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.080461 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.119789 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.135274 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.206906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.185604 Printed all double excitations greater than 0.074506 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139369 3.792422 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139369 3.792414 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.712356318970677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0026 % Double Excitation Contribution : 14.9974 % ||T1||/||T2|| : 2.3807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.850589 | | 3 1 | 2 2 | 17 | | -0.353115 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.128665 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.162289 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.202719 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.149848 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.078530 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | -0.097102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.184394 Printed all double excitations greater than 0.077453 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.262993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1236028748 3.3634053163 2 0.2155883915 5.8664585520 3 0.2592150500 7.0536003194 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.728122105563855 @@ 3 2 -104.636136588897742 @@ 3 3 -104.592509930355789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7568 % Double Excitation Contribution (+/-): 0.0301 % / 2.2130 % ||T1||/||T2|| : 6.6015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.824181 | | 3 1 | 2 2 | 17 | | -0.514397 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.052244 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.062479 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.071848 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.062339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197744 Printed all double excitations greater than 0.029954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8022 % Double Excitation Contribution (+/-): 0.0228 % / 3.1750 % ||T1||/||T2|| : 5.5020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.492116 | | 3 1 | 2 2 | 17 | | 0.781831 | | 3 1 | 3 2 | 18 | | -0.250800 | | 3 1 | 4 2 | 19 | | 0.223381 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.047511 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.039984 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.057954 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.086146 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.062583 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.041859 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.049527 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.056557 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.047215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1575 % Double Excitation Contribution (+/-): 0.0356 % / 2.8069 % ||T1||/||T2|| : 5.8464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 17 | | 0.290363 | | 3 1 | 3 2 | 18 | | 0.932003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.065594 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.069803 | | 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.086926 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.064773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.033719 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= 0.259215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123605 3.363460 2 0.215591 5.866524 3 0.259217 7.053655 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.592507933175639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7568 % Double Excitation Contribution (+/-): 0.0301 % / 2.2130 % ||T1||/||T2|| : 6.6015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.824178 | | 3 1 | 2 2 | 17 | | -0.514401 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.052244 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.062478 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.071847 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.062339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197744 Printed all double excitations greater than 0.029954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8022 % Double Excitation Contribution (+/-): 0.0228 % / 3.1750 % ||T1||/||T2|| : 5.5019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.492125 | | 3 1 | 2 2 | 17 | | 0.781824 | | 3 1 | 3 2 | 18 | | -0.250804 | | 3 1 | 4 2 | 19 | | 0.223380 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.047511 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.039985 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.057955 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.086147 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.062583 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.041860 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.049527 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.056557 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.047215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1575 % Double Excitation Contribution (+/-): 0.0356 % / 2.8069 % ||T1||/||T2|| : 5.8464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 17 | | 0.290363 | | 3 1 | 3 2 | 18 | | 0.932003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.065594 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.069803 | | 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.086926 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.064773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.033719 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= 0.215591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123652 3.364747 2 0.215647 5.868056 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.636077870160520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7616 % Double Excitation Contribution (+/-): 0.0301 % / 2.2083 % ||T1||/||T2|| : 6.6087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.824124 | | 3 1 | 2 2 | 17 | | -0.514516 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.052165 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.062409 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.071757 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.062279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197749 Printed all double excitations greater than 0.029922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8077 % Double Excitation Contribution (+/-): 0.0227 % / 3.1696 % ||T1||/||T2|| : 5.5068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.492414 | | 3 1 | 2 2 | 17 | | 0.781697 | | 3 1 | 3 2 | 18 | | -0.250777 | | 3 1 | 4 2 | 19 | | 0.223342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.047479 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.039929 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.057921 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.086056 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.062556 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.041809 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.049473 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.056499 | | 1 1 3 1 | 28 22 1 1 | 64 22 | (-) 1408 | -0.047179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.196782 Printed all double excitations greater than 0.035734 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123762 3.367730 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123762 3.367728 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.727963249780572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7764 % Double Excitation Contribution (+/-): 0.0301 % / 2.1936 % ||T1||/||T2|| : 6.6311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.824125 | | 3 1 | 2 2 | 17 | | -0.514628 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.051986 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.062247 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.071442 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.062122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029824 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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= 0.527502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2666471589 7.2558382893 2 0.3967058381 10.7949149794 3 0.4954343138 13.4814534650 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.585077821489648 @@ 4 2 -104.455019142268739 @@ 4 3 -104.356290666537561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4700 % Double Excitation Contribution : 15.5300 % ||T1||/||T2|| : 2.3322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.914706 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.082281 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.082281 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.103345 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.191947 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.141517 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.124138 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.150925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.183815 Printed all double excitations greater than 0.078816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5074 % Double Excitation Contribution : 99.4926 % ||T1||/||T2|| : 0.0714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.018674 | | 4 1 | 2 2 | 8 | | 0.044983 | | 4 1 | 3 2 | 9 | | 0.050809 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.428863 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.408889 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.408889 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.334897 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.326331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8613 Printed all single excitations greater than 0.014246 Printed all double excitations greater than 0.199492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2205 % Double Excitation Contribution : 95.7795 % ||T1||/||T2|| : 0.2099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | -0.181147 | | 4 1 | 2 2 | 8 | | 0.090536 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.446723 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.210224 | | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.282121 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.410295 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.406411 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.219249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8637 Printed all single excitations greater than 0.041087 Printed all double excitations greater than 0.195734 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= 0.495434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266711 7.257577 2 0.396999 10.802883 3 0.495758 13.490270 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= 0.495758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266710 7.257561 2 0.396996 10.802803 3 0.495755 13.490183 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.355969863024043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4927 % Double Excitation Contribution : 15.5073 % ||T1||/||T2|| : 2.3342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.914829 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.082173 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.082173 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.103270 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.191785 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.141446 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.124071 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.150840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.183840 Printed all double excitations greater than 0.078759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5099 % Double Excitation Contribution : 99.4901 % ||T1||/||T2|| : 0.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.018921 | | 4 1 | 2 2 | 8 | | 0.045078 | | 4 1 | 3 2 | 9 | | 0.050878 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.428595 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.408806 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.408806 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.334899 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.326391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8612 Printed all single excitations greater than 0.014282 Printed all double excitations greater than 0.199489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2095 % Double Excitation Contribution : 95.7905 % ||T1||/||T2|| : 0.2096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | -0.180775 | | 4 1 | 2 2 | 8 | | 0.090653 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.446678 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.210213 | | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.281995 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.410373 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.406375 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.218829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8635 Printed all single excitations greater than 0.041034 Printed all double excitations greater than 0.195745 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= 0.396996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266897 7.262645 2 0.397855 10.826194 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= 0.397855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266896 7.262606 2 0.397848 10.825998 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.453876864811775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5741 % Double Excitation Contribution : 15.4259 % ||T1||/||T2|| : 2.3415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.915277 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.081870 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.081870 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.102941 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.191259 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.141195 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.123656 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.150543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.183928 Printed all double excitations greater than 0.078552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5184 % Double Excitation Contribution : 99.4816 % ||T1||/||T2|| : 0.0722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.019760 | | 4 1 | 2 2 | 8 | | 0.045304 | | 4 1 | 3 2 | 9 | | 0.051180 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | -0.427935 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.408540 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.408539 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.334938 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.326424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8607 Printed all single excitations greater than 0.014401 Printed all double excitations greater than 0.199481 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267131 7.269015 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267131 7.269005 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 -104.584593968111690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6712 % Double Excitation Contribution : 15.3288 % ||T1||/||T2|| : 2.3502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.915805 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.081461 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.081461 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.102595 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.190576 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.140866 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.123302 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.150228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.184034 Printed all double excitations greater than 0.078304 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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= 0.507629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2672079712 7.2710987672 2 0.3937352749 10.7140818435 3 0.4729801108 12.8704435191 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.584517009227881 @@ 4 2 -104.457989705445570 @@ 4 3 -104.378744869570525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9442 % Double Excitation Contribution (+/-): 0.0301 % / 3.0257 % ||T1||/||T2|| : 5.6325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.978993 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.096624 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.074434 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.039368 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.065088 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.078804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196920 Printed all double excitations greater than 0.034962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0274 % Double Excitation Contribution (+/-): 0.1109 % / 99.8616 % ||T1||/||T2|| : 0.0166 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 | 28 | | -0.008527 | | 2 3 | 2 1 | 29 | | 0.007380 | | 3 2 | 1 1 | 13 | | 0.008527 | | 3 2 | 2 1 | 14 | | -0.007380 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.473010 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.450838 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.450838 | | 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.375378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8783 Printed all single excitations greater than 0.003312 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7567 % Double Excitation Contribution (+/-): 0.2060 % / 73.0373 % ||T1||/||T2|| : 0.6044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.480633 | | 4 1 | 2 2 | 8 | | -0.188740 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.222853 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | 0.554953 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.207281 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.413389 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | 0.224801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.103454 Printed all double excitations greater than 0.171165 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= 0.472980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267247 7.272172 2 0.394040 10.722373 3 0.473312 12.879468 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= 0.473312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267247 7.272162 2 0.394037 10.722295 3 0.473309 12.879385 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.378416273806081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9487 % Double Excitation Contribution (+/-): 0.0301 % / 3.0212 % ||T1||/||T2|| : 5.6368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.979012 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.096502 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.074382 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.039285 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.065078 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.078746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.034936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0277 % Double Excitation Contribution (+/-): 0.1112 % / 99.8611 % ||T1||/||T2|| : 0.0166 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 | 28 | | -0.008569 | | 2 3 | 2 1 | 29 | | 0.007412 | | 3 2 | 1 1 | 13 | | 0.008569 | | 3 2 | 2 1 | 14 | | -0.007412 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.472786 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.450759 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.450759 | | 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.375329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8781 Printed all single excitations greater than 0.003327 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.6724 % Double Excitation Contribution (+/-): 0.2056 % / 73.1220 % ||T1||/||T2|| : 0.6031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.479610 | | 4 1 | 2 2 | 8 | | -0.189104 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.222785 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | 0.555326 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.207615 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.413477 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | 0.225159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.103291 Printed all double excitations greater than 0.171263 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= 0.394037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267375 7.275650 2 0.394704 10.740447 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= 0.394704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267375 7.275639 2 0.394699 10.740299 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.457026248261712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9666 % Double Excitation Contribution (+/-): 0.0300 % / 3.0035 % ||T1||/||T2|| : 5.6538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.979105 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.096210 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.074225 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.039079 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.064800 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.078555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196943 Printed all double excitations greater than 0.034834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0281 % Double Excitation Contribution (+/-): 0.1116 % / 99.8603 % ||T1||/||T2|| : 0.0168 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 | 28 | | -0.008643 | | 2 3 | 2 1 | 29 | | 0.007461 | | 3 2 | 1 1 | 13 | | 0.008643 | | 3 2 | 2 1 | 14 | | -0.007461 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | -0.472120 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.450499 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.450499 | | 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.375396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8775 Printed all single excitations greater than 0.003353 Printed all double excitations greater than 0.199972 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267560 7.280686 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267560 7.280683 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.584164791661649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9919 % Double Excitation Contribution (+/-): 0.0299 % / 2.9782 % ||T1||/||T2|| : 5.6784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.979230 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.095714 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.073982 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.038742 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.064501 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.078276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196969 Printed all double excitations greater than 0.034688 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.6061502700 Total MP2 energy: -104.8276035445 Total CC2 energy: -104.8326139341 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1418966 | 3.86120 | 31142.696 | 94.73 | | ^1A1 | 2 | 0.1789645 | 4.86987 | 39278.166 | 96.56 | | ^1A1 | 3 | 0.2092485 | 5.69394 | 45924.745 | 96.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0971373 | 2.64324 | 21319.179 | 99.66 | | ^3A1 | 2 | 0.1248405 | 3.39708 | 27399.317 | 99.33 | | ^3A1 | 3 | 0.2052378 | 5.58480 | 45044.488 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1526769 | 4.15455 | 33508.700 | 94.38 | | ^1B1 | 2 | 0.2432099 | 6.61808 | 53378.406 | 94.90 | | ^1B1 | 3 | 0.2842492 | 7.73481 | 62385.494 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1296956 | 3.52920 | 28464.889 | 99.37 | | ^3B1 | 2 | 0.2245122 | 6.10929 | 49274.732 | 98.93 | | ^3B1 | 3 | 0.2686931 | 7.31151 | 58971.312 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1526769 | 4.15455 | 33508.700 | 94.38 | | ^1B2 | 2 | 0.2432099 | 6.61808 | 53378.406 | 94.90 | | ^1B2 | 3 | 0.2842492 | 7.73481 | 62385.494 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1296956 | 3.52920 | 28464.889 | 99.37 | | ^3B2 | 2 | 0.2245122 | 6.10929 | 49274.732 | 98.93 | | ^3B2 | 3 | 0.2686931 | 7.31151 | 58971.312 | 99.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2825207 | 7.68778 | 62006.129 | 94.60 | | ^1A2 | 2 | 0.5773750 | 15.71117 | 126719.174 | 0.44 | | ^1A2 | 3 | 0.6362490 | 17.31322 | 139640.520 | 94.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2786535 | 7.58255 | 61157.379 | 99.31 | | ^3A2 | 2 | 0.5767694 | 15.69469 | 126586.246 | 0.01 | | ^3A2 | 3 | 0.6318948 | 17.19473 | 138684.884 | 99.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.6907173687 2 ^1A1 -104.6536494410 3 ^1A1 -104.6233653979 1 ^3A1 -104.7354766071 2 ^3A1 -104.7077734605 3 ^3A1 -104.6273761439 1 ^1B1 -104.6799370601 2 ^1B1 -104.5894040170 3 ^1B1 -104.5483647056 1 ^3B1 -104.7029183575 2 ^3B1 -104.6081017324 3 ^3B1 -104.5639208637 1 ^1B2 -104.6799370601 2 ^1B2 -104.5894040170 3 ^1B2 -104.5483647056 1 ^3B2 -104.7029183575 2 ^3B2 -104.6081017324 3 ^3B2 -104.5639208637 1 ^1A2 -104.5500932202 2 ^1A2 -104.2552388890 3 ^1A2 -104.1963649038 1 ^3A2 -104.5539604093 2 ^3A2 -104.2558445550 3 ^3A2 -104.2007191030 Total SCF energy: -104.6061502700 Total RSTAR energy: -104.8326139341 Total CCSD energy: -104.8457132550 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1372983 | 3.73608 | 30133.484 | 90.00 | | ^1A1 | 2 | 0.1771425 | 4.82029 | 38878.290 | 92.54 | | ^1A1 | 3 | 0.2012312 | 5.47578 | 44165.135 | 89.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0995924 | 2.71005 | 21857.998 | 99.47 | | ^3A1 | 2 | 0.1216180 | 3.30940 | 26692.074 | 98.27 | | ^3A1 | 3 | 0.2003603 | 5.45208 | 43974.012 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1454231 | 3.95716 | 31916.673 | 88.04 | | ^1B1 | 2 | 0.2372140 | 6.45492 | 52062.455 | 89.12 | | ^1B1 | 3 | 0.2757878 | 7.50457 | 60528.422 | 87.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1266654 | 3.44674 | 27799.832 | 98.31 | | ^3B1 | 2 | 0.2200185 | 5.98701 | 48288.481 | 97.54 | | ^3B1 | 3 | 0.2629925 | 7.15639 | 57720.183 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1454231 | 3.95716 | 31916.673 | 88.04 | | ^1B2 | 2 | 0.2372140 | 6.45492 | 52062.455 | 89.12 | | ^1B2 | 3 | 0.2757878 | 7.50457 | 60528.422 | 87.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1266654 | 3.44674 | 27799.832 | 98.31 | | ^3B2 | 2 | 0.2200185 | 5.98701 | 48288.481 | 97.54 | | ^3B2 | 3 | 0.2629925 | 7.15639 | 57720.183 | 97.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2725357 | 7.41607 | 59814.663 | 87.34 | | ^1A2 | 2 | 0.4238281 | 11.53295 | 93019.510 | 1.08 | | ^1A2 | 3 | 0.5275023 | 14.35407 | 115773.367 | 2.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2717886 | 7.39574 | 59650.699 | 97.71 | | ^3A2 | 2 | 0.4178133 | 11.36928 | 91699.413 | 0.04 | | ^3A2 | 3 | 0.5076290 | 13.81329 | 111411.678 | 3.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.7084149988 2 ^1A1 -104.6685707300 3 ^1A1 -104.6444820939 1 ^3A1 -104.7461208886 2 ^3A1 -104.7240952168 3 ^3A1 -104.6453529132 1 ^1B1 -104.7002901896 2 ^1B1 -104.6084992520 3 ^1B1 -104.5699254704 1 ^3B1 -104.7190478982 2 ^3B1 -104.6256947458 3 ^3B1 -104.5827207458 1 ^1B2 -104.7002901896 2 ^1B2 -104.6084992520 3 ^1B2 -104.5699254704 1 ^3B2 -104.7190478982 2 ^3B2 -104.6256947458 3 ^3B2 -104.5827207458 1 ^1A2 -104.5731775955 2 ^1A2 -104.4218851776 3 ^1A2 -104.3182109752 1 ^3A2 -104.5739246696 2 ^3A2 -104.4278999845 3 ^3A2 -104.3380842921 Total SCF energy: -104.6061502700 Total RSTAR energy: -104.8457132550 Total CC3 energy: -104.8517249804 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1323139 | 3.60044 | 29039.537 | 87.43 | | ^1A1 | 2 | 0.1753035 | 4.77025 | 38474.667 | 90.74 | | ^1A1 | 3 | 0.1952257 | 5.31236 | 42847.095 | 86.53 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1005633 | 2.73647 | 22071.090 | 99.40 | | ^3A1 | 2 | 0.1185401 | 3.22564 | 26016.542 | 97.68 | | ^3A1 | 3 | 0.1954996 | 5.31981 | 42907.201 | 96.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1393687 | 3.79241 | 30587.885 | 85.00 | | ^1B1 | 2 | 0.2315638 | 6.30117 | 50822.371 | 86.12 | | ^1B1 | 3 | 0.2689925 | 7.31966 | 59037.031 | 83.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1237617 | 3.36773 | 27162.560 | 97.78 | | ^3B1 | 2 | 0.2156471 | 5.86806 | 47329.070 | 96.81 | | ^3B1 | 3 | 0.2592170 | 7.05365 | 56891.565 | 97.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1393687 | 3.79241 | 30587.885 | 85.00 | | ^1B2 | 2 | 0.2315638 | 6.30117 | 50822.371 | 86.12 | | ^1B2 | 3 | 0.2689925 | 7.31966 | 59037.031 | 83.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1237617 | 3.36773 | 27162.560 | 97.78 | | ^3B2 | 2 | 0.2156471 | 5.86806 | 47329.070 | 96.81 | | ^3B2 | 3 | 0.2592170 | 7.05365 | 56891.565 | 97.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2671310 | 7.26900 | 58628.480 | 84.67 | | ^1A2 | 2 | 0.3978481 | 10.82600 | 87317.568 | 0.52 | | ^1A2 | 3 | 0.4957551 | 13.49018 | 108805.671 | 4.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2675602 | 7.28068 | 58722.673 | 96.99 | | ^3A2 | 2 | 0.3946987 | 10.74030 | 86626.358 | 0.03 | | ^3A2 | 3 | 0.4733087 | 12.87939 | 103879.253 | 26.67 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.7194111142 2 ^1A1 -104.6764214963 3 ^1A1 -104.6564992512 1 ^3A1 -104.7511616962 2 ^3A1 -104.7331848930 3 ^3A1 -104.6562253877 1 ^1B1 -104.7123563190 2 ^1B1 -104.6201612180 3 ^1B1 -104.5827324705 1 ^3B1 -104.7279632498 2 ^3B1 -104.6360778702 3 ^3B1 -104.5925079332 1 ^1B2 -104.7123563190 2 ^1B2 -104.6201612180 3 ^1B2 -104.5827324705 1 ^3B2 -104.7279632498 2 ^3B2 -104.6360778702 3 ^3B2 -104.5925079332 1 ^1A2 -104.5845939681 2 ^1A2 -104.4538768648 3 ^1A2 -104.3559698630 1 ^3A2 -104.5841647917 2 ^3A2 -104.4570262483 3 ^3A2 -104.3784162738 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 5327.145 662.036 Date and time (Linux) : Wed Oct 9 17:08:22 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 28 minutes 49 seconds Total wall time used in DALTON: 11 minutes 2 seconds Date and time (Linux) : Wed Oct 9 17:08:22 2019 Host name : nazare066.cluster