************************************************************************ *************** 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 15:41:33 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/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 0.73376514 Isotope 1 5 : 0.00000000 0.00000000 -1.26623486 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2662348621 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7337651379 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.807400 0.000000 1.000000 0.000000 IC 7.807400 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 64730.77 MHz ( 2.159186 cm-1) @ Nuclear repulsion energy : 22.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B 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 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B 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 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B 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 B dxy 15 66 B dxy 21 67 B 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 0.27271193 0.69316454 2.31214804 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 0.62 seconds Total CPU time used in HERMIT: 0.65 seconds Total wall time used in HERMIT: 0.18 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 -26.386388 -7.721805 -1.774466 -0.789546 -0.372247 -0.140648 Huckel EWMO eigenvalues for symmetry : 2 -0.790918 -0.248982 Huckel EWMO eigenvalues for symmetry : 3 -0.790918 -0.248982 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:41:33 2019 Host name : nazare065.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 14 @ 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 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 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 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.804448557 2.41D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.996349 @ MULPOP B 0.32; F -0.32; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.077758916 5.83D-01 -2.73D-01 5 1 1 0 Virial theorem: -V/T = 1.988865 @ MULPOP B -0.07; F 0.07; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.094278723 1.68D-01 -1.65D-02 5 1 1 0 Virial theorem: -V/T = 1.995295 @ MULPOP B -0.12; F 0.12; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.096102197 6.84D-02 -1.82D-03 5 1 1 0 Virial theorem: -V/T = 1.993025 @ MULPOP B -0.10; F 0.10; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.096356933 1.25D-02 -2.55D-04 5 1 1 0 Virial theorem: -V/T = 1.993807 @ MULPOP B -0.12; F 0.12; ----------------------------------------------------------------------------- @ 6 -124.096373038 1.84D-03 -1.61D-05 5 1 1 0 Virial theorem: -V/T = 1.993708 @ MULPOP B -0.12; F 0.12; ----------------------------------------------------------------------------- @ 7 -124.096373352 1.56D-04 -3.14D-07 5 1 1 0 Virial theorem: -V/T = 1.993723 @ MULPOP B -0.12; F 0.12; ----------------------------------------------------------------------------- @ 8 -124.096373354 1.68D-05 -2.17D-09 5 1 1 0 Virial theorem: -V/T = 1.993722 @ MULPOP B -0.12; F 0.12; ----------------------------------------------------------------------------- @ 9 -124.096373354 3.13D-06 -2.96D-11 5 1 1 0 Virial theorem: -V/T = 1.993722 @ MULPOP B -0.12; F 0.12; ----------------------------------------------------------------------------- @ 10 -124.096373354 5.10D-07 -7.96D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.096373354155 5.10D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.42400515 -7.65904042 -1.81957689 -0.93895292 -0.37963764 0.16327910 0.23408258 0.54254153 0.54485227 0.76009436 0.89677967 0.98175514 1.35286787 1.74589793 1.92683458 2.04746763 2.16691993 2.36099744 2.70730246 3.34342665 3.52139962 3.82135203 4.76514423 6.50437021 7.43763045 2 B1 -0.83400266 0.11799171 0.33724830 0.68904260 0.95569108 1.20760464 1.92009674 2.01364030 2.27802893 2.47170744 3.34195589 4.68505205 7.26433007 7.56647207 9.05461737 9.86758317 3 B2 -0.83400266 0.11799171 0.33724830 0.68904260 0.95569108 1.20760464 1.92009674 2.01364030 2.27802893 2.47170744 3.34195589 4.68505205 7.26433007 7.56647207 9.05461737 9.86758317 4 A2 0.54254153 1.74589793 2.04746763 2.70730246 7.43763045 8.93789647 E(LUMO) : 0.11799171 au (symmetry 3) - E(HOMO) : -0.37963764 au (symmetry 1) ------------------------------------------ gap : 0.49762934 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.384 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.096373354155 @ Nuclear repulsion: 22.500000000000 @ Electronic energy: -146.596373354155 @ Final gradient norm: 0.000000510264 Date and time (Linux) : Wed Oct 9 15:41:33 2019 Host name : nazare065.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 B :s 0.0016 0.9986 -0.0426 0.0282 0.0012 0.0059 -0.0703 2 B :s 0.0061 0.0050 0.2795 -0.4043 0.7260 -0.0663 0.0808 3 B :s 0.0001 0.0065 -0.0109 0.0020 -0.0337 -0.6340 0.7987 4 B :s -0.0030 -0.0067 -0.0929 0.1663 0.2728 2.9111 -3.4923 5 B :pz 0.0002 0.0251 0.3559 -0.4802 -0.6083 0.3167 -0.1143 6 B :pz 0.0040 -0.0134 -0.1244 0.1553 0.0873 -0.5599 -0.9581 7 B :pz 0.0000 -0.0086 -0.1242 0.1838 0.1170 0.9923 1.0471 8 B :dxx -0.0002 -0.0013 -0.0139 0.0140 0.0071 -0.0752 0.1316 9 B :dyy -0.0002 -0.0013 -0.0139 0.0140 0.0071 -0.0752 0.1316 10 B :dzz 0.0001 0.0031 0.0221 -0.0218 -0.0173 -0.1078 0.0610 11 B :dxx 0.0001 0.0009 -0.0140 0.0128 -0.0049 -0.4691 0.6719 12 B :dyy 0.0001 0.0009 -0.0140 0.0128 -0.0049 -0.4691 0.6719 13 B :dzz 0.0009 0.0018 0.0058 -0.0113 -0.0304 -0.4173 0.6350 14 B :fxxz -0.0002 -0.0001 -0.0003 -0.0019 0.0004 0.0474 0.0621 15 B :fyyz -0.0002 -0.0001 -0.0003 -0.0019 0.0004 0.0474 0.0621 16 B :fzzz -0.0001 0.0011 0.0085 -0.0089 -0.0033 0.0468 0.0459 17 F :s 0.9944 -0.0011 -0.0077 0.0016 -0.0050 -0.0194 0.0018 18 F :s -0.0184 0.0049 0.9174 0.2612 -0.1319 -0.2568 -0.0679 19 F :s 0.0075 -0.0025 -0.0036 0.0040 0.0031 0.0797 0.0328 20 F :s -0.0061 -0.0025 -0.1589 0.2444 -0.0020 -0.6822 0.0444 21 F :pz -0.0025 -0.0101 -0.1796 0.9273 0.1420 -0.0981 0.0952 22 F :pz 0.0014 0.0135 0.0371 -0.0524 -0.0151 0.0436 -0.1126 23 F :pz 0.0026 0.0034 0.0649 -0.1187 -0.0183 -0.1076 -0.1978 27 F :dxx 0.0031 -0.0015 -0.0010 0.0046 0.0040 0.0562 0.0226 28 F :dyy 0.0031 -0.0015 -0.0010 0.0046 0.0040 0.0562 0.0226 29 F :dzz 0.0029 -0.0020 0.0095 -0.0119 0.0003 0.0823 0.0463 Orbital 8 9 10 11 12 13 14 1 B :s 0.0000 0.1618 0.0870 0.3553 0.2211 -0.1657 -0.0000 2 B :s 0.0000 0.7698 0.9609 1.9085 1.3012 -1.0517 -0.0000 3 B :s -0.0000 -0.5319 -2.0085 0.2684 -0.6939 0.3709 0.0000 4 B :s -0.0000 1.2520 3.8121 -1.1099 1.4537 -0.2272 0.0000 5 B :pz 0.0000 0.2544 0.0127 0.3645 -1.9123 -2.4443 -0.0000 6 B :pz -0.0000 -1.6677 -3.2734 0.7308 4.6000 3.1516 0.0000 7 B :pz -0.0000 0.6446 0.1299 -1.0357 0.2857 0.2111 0.0000 8 B :dxx -0.0242 -0.0626 -0.2493 0.0429 -0.1045 -0.1070 0.1545 9 B :dyy 0.0242 -0.0626 -0.2493 0.0429 -0.1045 -0.1070 -0.1545 10 B :dzz 0.0000 -0.0911 -0.3744 0.0043 0.0533 0.3435 -0.0000 11 B :dxx 0.5100 -0.6562 -1.0633 -0.0661 -0.7997 0.3310 -0.1438 12 B :dyy -0.5100 -0.6562 -1.0633 -0.0661 -0.7997 0.3310 0.1438 13 B :dzz -0.0000 0.1491 -2.3811 -0.3360 0.1225 -0.2856 0.0000 14 B :fxxz 0.0177 0.1131 0.1438 0.0050 -0.3615 -0.3029 0.3673 15 B :fyyz -0.0177 0.1131 0.1438 0.0050 -0.3615 -0.3029 -0.3673 16 B :fzzz -0.0000 0.1558 0.0542 -0.0471 -0.2508 -0.2563 0.0000 17 F :s -0.0000 0.0044 -0.0236 0.0307 -0.0775 0.0104 0.0000 18 F :s -0.0000 0.1218 0.1417 -0.2774 -0.3752 0.2115 0.0000 19 F :s -0.0000 -0.0015 0.0163 -0.4218 -0.2877 -0.1694 0.0000 20 F :s 0.0000 -0.5110 3.8084 1.6116 0.0249 1.2907 -0.0000 21 F :pz 0.0000 -0.2483 0.1598 0.0330 -0.0710 -0.6741 -0.0000 22 F :pz -0.0000 -0.1335 -0.2353 -0.6599 1.1234 -0.0489 0.0000 23 F :pz 0.0000 0.0492 -0.8209 1.6980 -1.1455 0.6763 -0.0000 24 F :dxx 0.0041 -0.0011 0.0032 -0.0475 -0.0134 -0.0138 0.0068 25 F :dyy -0.0041 -0.0011 0.0032 -0.0475 -0.0134 -0.0138 -0.0068 26 F :dzz -0.0000 -0.0009 0.0069 -0.0295 -0.0260 -0.0143 -0.0000 27 F :dxx 0.0097 -0.0148 -0.0233 -0.2991 -0.2018 -0.0604 0.1821 28 F :dyy -0.0097 -0.0148 -0.0233 -0.2991 -0.2018 -0.0604 -0.1821 29 F :dzz -0.0000 0.0652 0.0971 -0.3302 -0.3632 -0.3548 0.0000 30 F :fxxz -0.0008 0.0133 0.0103 0.0410 -0.0730 -0.0016 0.0040 31 F :fyyz 0.0008 0.0133 0.0103 0.0410 -0.0730 -0.0016 -0.0040 32 F :fzzz -0.0000 0.0019 0.0008 0.0478 -0.0518 0.0173 0.0000 Orbital 15 1 B :s 0.3074 2 B :s 0.4024 3 B :s -4.4415 4 B :s 3.3136 5 B :pz 1.2955 6 B :pz -8.1802 7 B :pz -0.3019 8 B :dxx -0.5125 9 B :dyy -0.5125 10 B :dzz -0.9352 11 B :dxx -1.2273 12 B :dyy -1.2273 13 B :dzz -2.8116 14 B :fxxz 0.3055 15 B :fyyz 0.3055 16 B :fzzz 0.1293 17 F :s -0.3004 18 F :s -1.3081 19 F :s -0.8756 20 F :s 13.7200 21 F :pz 0.1005 22 F :pz -0.7610 23 F :pz -2.9735 24 F :dxx -0.0435 25 F :dyy -0.0435 26 F :dzz -0.0624 27 F :dxx -0.6944 28 F :dyy -0.6944 29 F :dzz -0.5862 30 F :fxxz 0.0382 31 F :fyyz 0.0382 32 F :fzzz 0.0214 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.3503 -0.6081 -0.3250 -0.0206 -1.0758 -4.4871 0.0000 2 B :px 0.1217 0.5009 -1.8345 -0.8734 1.0328 7.3063 -0.0000 3 B :px 0.1046 -0.8132 1.1979 0.0134 -0.3296 0.7688 -0.0000 4 B :dxz -0.0443 0.0128 -0.0302 0.0442 -0.1603 0.0805 0.0000 5 B :dxz -0.0158 -0.0144 0.1196 -1.5203 -0.8670 0.5809 -0.0000 6 B :fxxx -0.0013 -0.0403 0.1131 0.0433 -0.1083 -0.4889 -0.2040 7 B :fxyy -0.0013 -0.0403 0.1131 0.0433 -0.1083 -0.4889 0.6120 8 B :fxzz -0.0136 -0.0370 0.1188 -0.0310 -0.2315 -0.4055 0.0000 9 F :px -0.9145 0.3212 0.1961 0.3068 -0.1965 0.1598 -0.0000 10 F :px -0.0048 -0.0589 -0.0115 0.2049 -1.0567 0.3190 0.0000 11 F :px 0.0326 0.1705 0.1534 0.7964 2.3702 -1.3349 -0.0000 12 F :dxz 0.0073 0.0021 0.0090 0.0128 0.0249 -0.0089 0.0000 13 F :dxz 0.0227 0.0036 0.0214 -0.0457 -0.0339 0.1400 -0.0000 14 F :fxxx 0.0004 0.0050 0.0005 -0.0135 0.0728 -0.0151 -0.0014 15 F :fxyy 0.0004 0.0050 0.0005 -0.0135 0.0728 -0.0151 0.0043 16 F :fxzz -0.0040 0.0047 0.0026 -0.0127 0.0750 -0.0384 -0.0000 Orbital 8 9 10 11 1 B :px 0.4174 -0.4006 0.2340 1.0624 2 B :px -0.4008 1.1736 -5.5540 -0.3068 3 B :px 0.0541 0.1106 0.6270 -0.1396 4 B :dxz -0.9030 0.2109 0.0547 1.0713 5 B :dxz 0.9996 0.5719 -0.2143 0.6040 6 B :fxxx 0.0542 -0.2588 0.8501 -0.0001 7 B :fxyy 0.0542 -0.2588 0.8501 -0.0001 8 B :fxzz 0.3275 0.8000 0.8083 0.6669 9 F :px 0.3620 0.0256 -0.1306 -1.4503 10 F :px -0.0884 -1.0808 -0.0543 1.6861 11 F :px -1.0955 -0.6189 0.4241 -1.2771 12 F :dxz 0.0104 -0.0379 0.0004 -0.0090 13 F :dxz 0.4065 0.0007 -0.0902 1.4408 14 F :fxxx 0.0079 0.0595 -0.0036 -0.1422 15 F :fxyy 0.0079 0.0595 -0.0036 -0.1422 16 F :fxzz 0.0128 0.0278 -0.0039 -0.1593 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.3503 -0.6081 -0.3250 -0.0206 -1.0758 -4.4871 0.0000 2 B :py 0.1217 0.5009 -1.8345 -0.8734 1.0328 7.3063 -0.0000 3 B :py 0.1046 -0.8132 1.1979 0.0134 -0.3296 0.7688 -0.0000 4 B :dyz -0.0443 0.0128 -0.0302 0.0442 -0.1603 0.0805 0.0000 5 B :dyz -0.0158 -0.0144 0.1196 -1.5203 -0.8670 0.5809 -0.0000 6 B :fxxy -0.0013 -0.0403 0.1131 0.0433 -0.1083 -0.4889 0.6120 7 B :fyyy -0.0013 -0.0403 0.1131 0.0433 -0.1083 -0.4889 -0.2040 8 B :fyzz -0.0136 -0.0370 0.1188 -0.0310 -0.2315 -0.4055 0.0000 9 F :py -0.9145 0.3212 0.1961 0.3068 -0.1965 0.1598 -0.0000 10 F :py -0.0048 -0.0589 -0.0115 0.2049 -1.0567 0.3190 -0.0000 11 F :py 0.0326 0.1705 0.1534 0.7964 2.3702 -1.3349 0.0000 12 F :dyz 0.0073 0.0021 0.0090 0.0128 0.0249 -0.0089 0.0000 13 F :dyz 0.0227 0.0036 0.0214 -0.0457 -0.0339 0.1400 -0.0000 14 F :fxxy 0.0004 0.0050 0.0005 -0.0135 0.0728 -0.0151 0.0043 15 F :fyyy 0.0004 0.0050 0.0005 -0.0135 0.0728 -0.0151 -0.0014 16 F :fyzz -0.0040 0.0047 0.0026 -0.0127 0.0750 -0.0384 0.0000 Orbital 8 9 10 11 1 B :py 0.4174 -0.4006 0.2340 1.0624 2 B :py -0.4008 1.1736 -5.5540 -0.3068 3 B :py 0.0541 0.1106 0.6270 -0.1396 4 B :dyz -0.9030 0.2109 0.0547 1.0713 5 B :dyz 0.9996 0.5719 -0.2143 0.6040 6 B :fxxy 0.0542 -0.2588 0.8501 -0.0001 7 B :fyyy 0.0542 -0.2588 0.8501 -0.0001 8 B :fyzz 0.3275 0.8000 0.8083 0.6669 9 F :py 0.3620 0.0256 -0.1306 -1.4503 10 F :py -0.0884 -1.0808 -0.0543 1.6861 11 F :py -1.0955 -0.6189 0.4241 -1.2771 12 F :dyz 0.0104 -0.0379 0.0004 -0.0090 13 F :dyz 0.4065 0.0007 -0.0902 1.4408 14 F :fxxy 0.0079 0.0595 -0.0036 -0.1422 15 F :fyyy 0.0079 0.0595 -0.0036 -0.1422 16 F :fyzz 0.0128 0.0278 -0.0039 -0.1593 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0485 0.3090 1.1171 0.3334 0.1756 0.0862 2 B :dxy -1.0201 -0.2876 -0.5806 0.0741 -0.0390 0.0730 3 B :fxyz -0.0354 0.7345 -0.3603 0.7814 0.2005 0.2007 4 F :dxy -0.0082 0.0135 -0.0023 0.0091 -0.1689 1.1671 5 F :dxy -0.0193 0.3642 0.0630 -1.1067 -0.0406 -0.7202 6 F :fxyz 0.0016 0.0081 -0.0152 -0.0039 1.0134 0.1893 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:41:33 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.4427512113999512 Iter. 1: Coupled cluster CC2 energy : -124.4426234053351550 Iter. 2: Coupled cluster CC2 energy : -124.4456331372388576 Iter. 3: Coupled cluster CC2 energy : -124.4463413288496270 Iter. 4: Coupled cluster CC2 energy : -124.4462454067838166 Iter. 5: Coupled cluster CC2 energy : -124.4462434369671087 Iter. 6: Coupled cluster CC2 energy : -124.4462490862104431 Iter. 7: Coupled cluster CC2 energy : -124.4462491207975461 Iter. 8: Coupled cluster CC2 energy : -124.4462489751365268 Iter. 9: Coupled cluster CC2 energy : -124.4462489801811671 CC2 energy converged to within 0.10D-07 is -124.446248980181 Final 2-norm of the CC vector function: 8.16873220D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0963733542 Total MP2 energy: -124.4427512114 Total CC2 energy: -124.4462489802 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3343271246 9.0975038390 2 0.4048344914 11.0161068874 3 0.5718490837 15.5608051271 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.111921855591206 @@ 1 2 -124.041414488762257 @@ 1 3 -123.874399896465818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3344 % Double Excitation Contribution : 2.6656 % ||T1||/||T2|| : 6.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.968195 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.073852 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.064556 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.040306 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.039120 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.039326 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.039326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197316 Printed all double excitations greater than 0.032653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8330 % Double Excitation Contribution : 2.1670 % ||T1||/||T2|| : 6.7191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.969699 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.039956 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.083199 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.042913 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.042913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197821 Printed all double excitations greater than 0.029442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4947 % Double Excitation Contribution : 4.5053 % ||T1||/||T2|| : 4.6039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.630404 | | 2 2 | 2 1 | 137 | | 0.267276 | | 3 3 | 1 1 | 151 | | -0.630404 | | 3 3 | 2 1 | 152 | | -0.267276 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.057278 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.053094 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.057278 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.053094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042451 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3006606522 8.1813925247 2 0.3490093476 9.4970274493 3 0.5346827781 14.5494585045 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.145588327948374 @@ 1 2 -124.097239632620600 @@ 1 3 -123.911566202110521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4532 % Double Excitation Contribution (+/-): 0.1195 % / 0.4274 % ||T1||/||T2|| : 13.4858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.961647 | | 1 1 | 4 5 | 112 | | -0.225083 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029053 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.026623 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.017563 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.017563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6845 % Double Excitation Contribution (+/-): 0.0466 % / 0.2690 % ||T1||/||T2|| : 17.7742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.978786 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.025240 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.013520 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.015405 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.014429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199684 Printed all double excitations greater than 0.011234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6997 % Double Excitation Contribution (+/-): 0.5983 % / 0.7020 % ||T1||/||T2|| : 8.7124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.615793 | | 2 2 | 2 1 | 137 | | -0.291694 | | 3 3 | 1 1 | 151 | | -0.615793 | | 3 3 | 2 1 | 152 | | -0.291694 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.039815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022806 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2628758969 7.1532170294 2 0.4294981276 11.6872385681 3 0.6526109983 17.7584486140 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.183373083305170 @@ 2 2 -124.016750852563973 @@ 2 3 -123.793637981894094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1463 % Double Excitation Contribution : 2.8537 % ||T1||/||T2|| : 5.8346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.953491 | | 2 1 | 2 5 | 62 | | 0.226740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.061062 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.047805 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.043887 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.034572 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062306 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.043887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197126 Printed all double excitations greater than 0.033786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0905 % Double Excitation Contribution : 2.9095 % ||T1||/||T2|| : 5.7767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.228724 | | 2 1 | 2 5 | 62 | | 0.948014 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.063284 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.101884 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.040625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5560 % Double Excitation Contribution : 5.4440 % ||T1||/||T2|| : 4.1676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.230399 | | 2 1 | 1 4 | 46 | | -0.871853 | | 2 1 | 2 4 | 47 | | -0.335940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 16 5 3 | 62 70 | 7514 | 0.050984 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.081329 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194480 Printed all double excitations greater than 0.046665 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1575172039 4.2862611550 2 0.4019581708 10.9378382224 3 0.6329648129 17.2238487140 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.288731776280628 @@ 2 2 -124.044290809366572 @@ 2 3 -123.813284167326017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7004 % Double Excitation Contribution (+/-): 0.0605 % / 0.2392 % ||T1||/||T2|| : 18.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.884078 | | 2 1 | 2 5 | 62 | | 0.459164 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.014912 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.017193 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.011221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199700 Printed all double excitations greater than 0.010948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5102 % Double Excitation Contribution (+/-): 0.0767 % / 0.4131 % ||T1||/||T2|| : 14.2542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.454411 | | 2 1 | 2 5 | 62 | | 0.880937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.017190 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024107 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.024518 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018652 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.014484 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.016515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.013997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1735 % Double Excitation Contribution (+/-): 0.5903 % / 1.2362 % ||T1||/||T2|| : 7.3314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.880244 | | 2 1 | 2 4 | 47 | | -0.398586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.033232 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.031246 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.035626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198165 Printed all double excitations greater than 0.027030 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2628758969 7.1532170294 2 0.4294981276 11.6872385681 3 0.6526109983 17.7584486140 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.183373083305170 @@ 3 2 -124.016750852563959 @@ 3 3 -123.793637981894094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1463 % Double Excitation Contribution : 2.8537 % ||T1||/||T2|| : 5.8346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.953491 | | 3 1 | 2 5 | 62 | | 0.226740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.061062 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.047805 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.043887 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.034572 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062306 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.043887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197126 Printed all double excitations greater than 0.033786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0905 % Double Excitation Contribution : 2.9095 % ||T1||/||T2|| : 5.7767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.228724 | | 3 1 | 2 5 | 62 | | 0.948014 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.063284 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.101884 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.040625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5560 % Double Excitation Contribution : 5.4440 % ||T1||/||T2|| : 4.1676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.230399 | | 3 1 | 1 4 | 46 | | -0.871853 | | 3 1 | 2 4 | 47 | | -0.335940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 16 5 3 | 62 70 | 7514 | 0.050984 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071961 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.081329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194480 Printed all double excitations greater than 0.046665 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1575172039 4.2862611550 2 0.4019581708 10.9378382224 3 0.6329648129 17.2238487140 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.288731776280613 @@ 3 2 -124.044290809366572 @@ 3 3 -123.813284167326017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7004 % Double Excitation Contribution (+/-): 0.0605 % / 0.2392 % ||T1||/||T2|| : 18.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.884078 | | 3 1 | 2 5 | 62 | | 0.459164 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.014912 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.017193 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.011221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199700 Printed all double excitations greater than 0.010948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5102 % Double Excitation Contribution (+/-): 0.0767 % / 0.4131 % ||T1||/||T2|| : 14.2542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.454411 | | 3 1 | 2 5 | 62 | | 0.880937 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.017190 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.016515 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024107 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.024518 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018652 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.014484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.013997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1735 % Double Excitation Contribution (+/-): 0.5903 % / 1.2362 % ||T1||/||T2|| : 7.3314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.880244 | | 3 1 | 2 4 | 47 | | -0.398586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.035626 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.033232 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.031246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198165 Printed all double excitations greater than 0.027030 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5705280386 15.5248576610 2 0.5718484408 15.5607876312 3 0.6148220210 16.7301582345 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.875720941576276 @@ 4 2 -123.874400539426858 @@ 4 3 -123.831426959167828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3006 % Double Excitation Contribution : 4.6994 % ||T1||/||T2|| : 4.5033 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 | 46 | | -0.629535 | | 2 3 | 2 1 | 47 | | -0.270123 | | 3 2 | 1 1 | 31 | | 0.629535 | | 3 2 | 2 1 | 32 | | 0.270123 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.052156 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.052156 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.052156 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.052156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195244 Printed all double excitations greater than 0.043356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6395 % Double Excitation Contribution : 5.3605 % ||T1||/||T2|| : 4.2018 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 | 46 | | 0.627579 | | 2 3 | 2 1 | 47 | | 0.266077 | | 3 2 | 1 1 | 31 | | 0.627579 | | 3 2 | 2 1 | 32 | | 0.266077 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.048212 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.054017 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.054017 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.060025 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.060025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194566 Printed all double excitations greater than 0.046305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4405 % Double Excitation Contribution : 5.5595 % ||T1||/||T2|| : 4.1216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.967383 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.163653 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.060639 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.060639 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.060749 | | 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.069633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.194361 Printed all double excitations greater than 0.047157 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5503718209 14.9763790771 2 0.5695658537 15.4986752790 3 0.6002295414 16.3330766640 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.895877159271592 @@ 4 2 -123.876683126440298 @@ 4 3 -123.846019438825522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6622 % Double Excitation Contribution (+/-): 0.3658 % / 0.9720 % ||T1||/||T2|| : 8.5878 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 | 46 | | 0.601882 | | 2 3 | 2 1 | 47 | | 0.271495 | | 3 2 | 1 1 | 31 | | 0.601882 | | 3 2 | 2 1 | 32 | | 0.271495 | | 4 1 | 1 5 | 25 | | -0.306595 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.023551 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.023551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3076 % Double Excitation Contribution (+/-): 0.4233 % / 1.2691 % ||T1||/||T2|| : 7.6214 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 | 46 | | -0.639740 | | 2 3 | 2 1 | 47 | | -0.273368 | | 3 2 | 1 1 | 31 | | 0.639740 | | 3 2 | 2 1 | 32 | | 0.273368 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.029534 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.029534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4852 % Double Excitation Contribution (+/-): 0.0869 % / 0.4280 % ||T1||/||T2|| : 13.9012 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 | 46 | | 0.201928 | | 3 2 | 1 1 | 31 | | 0.201928 | | 4 1 | 1 5 | 25 | | 0.946039 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.020589 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.020433 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.018723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014350 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.4462489801811671 Iter. 1: Coupled cluster CCSD energy : -124.4479676866854305 Iter. 2: Coupled cluster CCSD energy : -124.4552607683122147 Iter. 3: Coupled cluster CCSD energy : -124.4554648564862589 Iter. 4: Coupled cluster CCSD energy : -124.4551996420934188 Iter. 5: Coupled cluster CCSD energy : -124.4552359119645502 Iter. 6: Coupled cluster CCSD energy : -124.4552251366801698 Iter. 7: Coupled cluster CCSD energy : -124.4552256041746006 Iter. 8: Coupled cluster CCSD energy : -124.4552257667986197 Iter. 9: Coupled cluster CCSD energy : -124.4552258042492809 Iter. 10: Coupled cluster CCSD energy : -124.4552257635119759 Iter. 11: Coupled cluster CCSD energy : -124.4552257694338522 CCSD energy converged to within 0.10D-07 is -124.455225769434 Final 2-norm of the CC vector function: 5.76751398D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0963733542 Total RSTAR energy: -124.4462489802 Total CCSD energy: -124.4552257694 +--------------------------------------------+ ! 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: 27462 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 0.3352264514 9.1219757675 2 0.4003981079 10.8953867509 3 0.4859132319 13.2223716449 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.119999317994157 @@ 1 2 -124.054827661537274 @@ 1 3 -123.969312537572549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5301 % Double Excitation Contribution : 4.4699 % ||T1||/||T2|| : 4.6230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.960363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087338 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.082132 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.077962 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.046633 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.051358 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.051358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4773 % Double Excitation Contribution : 5.5227 % ||T1||/||T2|| : 4.1361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.953392 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.060551 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.114666 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.090699 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.058554 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.090699 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.058554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194399 Printed all double excitations greater than 0.047001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8901 % Double Excitation Contribution : 68.1099 % ||T1||/||T2|| : 0.6843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.479003 | | 2 2 | 1 1 | 136 | | -0.185801 | | 3 3 | 1 1 | 151 | | 0.185801 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.377370 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.423179 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.377370 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.423179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.112943 Printed all double excitations greater than 0.165057 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.3040474961 8.2735532348 2 0.3535938553 9.6217782513 3 0.5340842997 14.5331730785 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.151178273319516 @@ 1 2 -124.101631914115757 @@ 1 3 -123.921141469774511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0789 % Double Excitation Contribution (+/-): 0.1386 % / 0.7825 % ||T1||/||T2|| : 10.3714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.963015 | | 1 1 | 4 5 | 112 | | -0.220363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038117 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.037566 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.023896 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.023896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3609 % Double Excitation Contribution (+/-): 0.0485 % / 0.5906 % ||T1||/||T2|| : 12.4689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979951 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.036301 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.025107 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019719 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.019853 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.023025 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.023025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4647 % Double Excitation Contribution (+/-): 0.5818 % / 0.9535 % ||T1||/||T2|| : 8.0083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.611389 | | 2 2 | 2 1 | 137 | | -0.299874 | | 3 3 | 1 1 | 151 | | -0.611389 | | 3 3 | 2 1 | 152 | | -0.299874 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.032174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024782 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2618927928 7.1264654056 2 0.4261261265 11.5954817509 3 0.6391587148 17.3923933598 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.193332976674327 @@ 2 2 -124.029099642903674 @@ 2 3 -123.816067054624185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9246 % Double Excitation Contribution : 5.0754 % ||T1||/||T2|| : 4.3247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.941907 | | 2 1 | 2 5 | 62 | | 0.226529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087103 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.060178 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.057192 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.096681 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.057192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194859 Printed all double excitations greater than 0.045057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6872 % Double Excitation Contribution : 7.3128 % ||T1||/||T2|| : 3.5601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.216071 | | 2 1 | 2 5 | 62 | | 0.926750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.077391 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.189767 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.059843 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.065936 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.056290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.192548 Printed all double excitations greater than 0.054084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.7295 % Double Excitation Contribution : 65.2705 % ||T1||/||T2|| : 0.7294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.517515 | | 2 1 | 1 4 | 46 | | 0.119299 | | 2 1 | 3 5 | 63 | | -0.224389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.592045 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.467869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.117864 Printed all double excitations greater than 0.161580 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.1619703244 4.4074367287 2 0.4035553289 10.9812991050 3 0.6328354046 17.2203273369 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.293255445004561 @@ 2 2 -124.051670440523310 @@ 2 3 -123.822390364808754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4896 % Double Excitation Contribution (+/-): 0.0642 % / 0.4461 % ||T1||/||T2|| : 13.9622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.883640 | | 2 1 | 2 5 | 62 | | 0.457773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024160 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024040 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.021106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0167 % Double Excitation Contribution (+/-): 0.0907 % / 0.8926 % ||T1||/||T2|| : 10.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.450619 | | 2 1 | 2 5 | 62 | | 0.880312 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021869 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041381 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038323 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.033568 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022065 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.025365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8601 % Double Excitation Contribution (+/-): 0.4086 % / 26.7313 % ||T1||/||T2|| : 1.6385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.834031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.392114 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.285458 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.115018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.170716 Printed all double excitations greater than 0.104192 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2618927928 7.1264654056 2 0.4261261265 11.5954817509 3 0.6391587148 17.3923933598 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.193332976674327 @@ 3 2 -124.029099642903674 @@ 3 3 -123.816067054624185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9246 % Double Excitation Contribution : 5.0754 % ||T1||/||T2|| : 4.3247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.941907 | | 3 1 | 2 5 | 62 | | 0.226529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087103 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.060178 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.057192 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.096681 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.057192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194859 Printed all double excitations greater than 0.045057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6872 % Double Excitation Contribution : 7.3128 % ||T1||/||T2|| : 3.5601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.216071 | | 3 1 | 2 5 | 62 | | 0.926750 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.077391 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.189767 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.059843 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.065936 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.056290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.192548 Printed all double excitations greater than 0.054084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.7295 % Double Excitation Contribution : 65.2705 % ||T1||/||T2|| : 0.7294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.517515 | | 3 1 | 1 4 | 46 | | 0.119299 | | 3 1 | 3 5 | 63 | | -0.224389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.592045 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.467869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.117864 Printed all double excitations greater than 0.161580 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.1619703244 4.4074367287 2 0.4035553289 10.9812991050 3 0.6328354046 17.2203273369 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.293255445004561 @@ 3 2 -124.051670440523324 @@ 3 3 -123.822390364808754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4896 % Double Excitation Contribution (+/-): 0.0642 % / 0.4461 % ||T1||/||T2|| : 13.9622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.883640 | | 3 1 | 2 5 | 62 | | 0.457773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024160 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024040 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.021106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0167 % Double Excitation Contribution (+/-): 0.0907 % / 0.8926 % ||T1||/||T2|| : 10.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.450619 | | 3 1 | 2 5 | 62 | | 0.880312 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021869 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025365 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041381 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038323 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.033568 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8601 % Double Excitation Contribution (+/-): 0.4086 % / 26.7313 % ||T1||/||T2|| : 1.6385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.834031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.392114 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.285458 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.115018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.170716 Printed all double excitations greater than 0.104192 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.4859142950 13.2224005756 2 0.5724113963 15.5761064311 3 0.5804454320 15.7947236628 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.969311474388661 @@ 4 2 -123.882814373126379 @@ 4 3 -123.874780337442360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5824 % Double Excitation Contribution : 75.4176 % ||T1||/||T2|| : 0.5709 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 | 46 | | -0.163123 | | 3 2 | 1 1 | 31 | | -0.163123 | | 4 1 | 1 5 | 25 | | -0.420557 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.662620 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.371552 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.371552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.099161 Printed all double excitations greater than 0.173687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2196 % Double Excitation Contribution : 5.7804 % ||T1||/||T2|| : 4.0373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.620583 | | 2 3 | 2 1 | 47 | | -0.278119 | | 3 2 | 1 1 | 31 | | 0.620583 | | 3 2 | 2 1 | 32 | | 0.278119 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.041735 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.041735 | | 4 2 2 1 | 3 1 1 5 | 78 61 | 6558 | 0.030388 | | 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | 0.010286 | | 4 2 2 1 | 2 2 1 5 | 77 62 | 6665 | -0.011833 | | 4 2 2 1 | 3 2 1 5 | 78 62 | 6666 | 0.020800 | | 1 2 3 1 | 3 1 1 3 | 84 31 | 3324 | 0.011624 | | 1 2 3 1 | 8 1 1 3 | 89 31 | 3329 | -0.010230 | | 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | 0.011624 | | 1 2 3 1 | 25 1 1 3 | 106 31 | 3346 | -0.010230 | | 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | -0.030388 | | 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | -0.020800 | | 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | 0.030388 | | 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | 0.020800 | | 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | -0.011624 | | 3 1 1 2 | 1 4 3 1 | 31 79 | 8455 | 0.010230 | | 3 1 1 2 | 2 8 5 1 | 62 83 | 8918 | 0.011833 | | 3 1 1 2 | 1 9 5 1 | 61 84 | 9025 | 0.030388 | | 3 1 1 2 | 2 9 5 1 | 62 84 | 9026 | 0.020800 | | 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | -0.010286 | | 3 1 1 2 | 1 15 3 1 | 31 90 | 9643 | 0.011624 | | 3 1 1 2 | 1 20 3 1 | 31 95 | 10183 | -0.010230 | | 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | 0.021826 | | 4 1 1 1 | 5 15 3 3 | 17 69 | 15761 | 0.013598 | | 4 1 1 1 | 6 3 5 4 | 30 84 | 16674 | -0.014162 | | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.029618 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.010399 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.021826 | | 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | -0.022111 | | 4 1 1 1 | 6 4 4 4 | 24 85 | 16728 | 0.012698 | | 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.017022 | | 4 1 1 1 | 2 4 5 4 | 26 85 | 16730 | -0.012808 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.045587 | | 4 1 1 1 | 2 5 1 4 | 2 86 | 16766 | -0.026943 | | 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | -0.025419 | | 4 1 1 1 | 4 5 1 4 | 4 86 | 16768 | 0.022961 | | 4 1 1 1 | 5 5 1 4 | 5 86 | 16769 | -0.010671 | | 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | 0.028752 | | 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | -0.021600 | | 4 1 1 1 | 6 7 1 4 | 6 88 | 16890 | 0.013598 | | 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | -0.014440 | | 4 1 1 1 | 2 7 2 4 | 8 88 | 16892 | -0.016089 | | 4 1 1 1 | 2 15 4 4 | 20 96 | 17384 | -0.010100 | | 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | 0.011868 | | 4 1 1 1 | 4 18 2 5 | 10 126 | 19174 | 0.016235 | | 4 1 1 1 | 6 18 2 5 | 12 126 | 19176 | 0.009668 | | 4 1 1 1 | 2 18 3 5 | 14 126 | 19178 | 0.019827 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.045587 | | 4 1 1 1 | 2 19 1 5 | 2 127 | 19226 | 0.026943 | | 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | 0.025419 | | 4 1 1 1 | 4 19 1 5 | 4 127 | 19228 | -0.022961 | | 4 1 1 1 | 5 19 1 5 | 5 127 | 19229 | 0.010671 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.045587 | | 4 1 1 1 | 5 19 3 5 | 17 127 | 19241 | 0.028259 | | 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | 0.029440 | | 4 1 1 1 | 1 19 4 5 | 19 127 | 19243 | -0.029452 | | 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | 0.013630 | | 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.028752 | | 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | 0.021600 | | 4 1 1 1 | 3 21 4 5 | 21 129 | 19365 | 0.013598 | | 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | 0.014440 | | 4 1 1 1 | 5 21 4 5 | 23 129 | 19367 | 0.016089 | | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.020256 | | 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | 0.018124 | | 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | 0.013001 | | 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | -0.021826 | | 3 1 2 1 | 2 15 1 3 | 32 69 | 15776 | -0.013598 | | 3 1 2 1 | 2 3 1 4 | 32 84 | 16676 | 0.011020 | | 3 1 2 1 | 14 6 1 4 | 44 87 | 16868 | -0.011731 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.020256 | | 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | -0.018124 | | 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | -0.013001 | | 3 1 2 1 | 15 17 1 5 | 45 125 | 19149 | 0.014162 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.029618 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.010399 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.021826 | | 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | 0.022111 | | 3 1 2 1 | 9 18 1 5 | 39 126 | 19203 | -0.012698 | | 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.017022 | | 3 1 2 1 | 11 18 1 5 | 41 126 | 19205 | 0.012808 | | 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | -0.011868 | | 2 1 3 1 | 10 3 1 4 | 55 84 | 16699 | -0.016235 | | 2 1 3 1 | 12 3 1 4 | 57 84 | 16701 | -0.009668 | | 2 1 3 1 | 14 3 1 4 | 59 84 | 16703 | -0.019827 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.045587 | | 2 1 3 1 | 2 4 1 4 | 47 85 | 16751 | -0.028259 | | 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | -0.029440 | | 2 1 3 1 | 4 4 1 4 | 49 85 | 16753 | 0.029452 | | 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | -0.013630 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.021571 | | 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | -0.018124 | | 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | -0.011547 | | 2 1 3 1 | 2 17 1 5 | 47 125 | 19151 | -0.011020 | | 2 1 3 1 | 14 20 1 5 | 59 128 | 19343 | 0.011731 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.021571 | | 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | 0.018124 | | 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | 0.011547 | | 3 2 2 2 | 5 2 1 1 | 35 137 | 19859 | 0.010100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.194134 Printed all double excitations greater than 0.009617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8712 % Double Excitation Contribution : 9.1288 % ||T1||/||T2|| : 3.1551 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 | 46 | | 0.585625 | | 2 3 | 2 1 | 47 | | 0.258626 | | 3 2 | 1 1 | 31 | | 0.585625 | | 3 2 | 2 1 | 32 | | 0.258626 | | 4 1 | 1 5 | 25 | | -0.274929 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.151631 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.079510 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.079510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.190653 Printed all double excitations greater than 0.060428 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.4892027646 13.3118843845 2 0.5517165764 15.0129717364 3 0.5821185079 15.8402503745 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.966023004819391 @@ 4 2 -123.903509192998996 @@ 4 3 -123.873107261521966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2957 % Double Excitation Contribution (+/-): 0.5555 % / 70.1487 % ||T1||/||T2|| : 0.6437 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 | 46 | | -0.346291 | | 2 3 | 2 1 | 47 | | -0.157302 | | 3 2 | 1 1 | 31 | | 0.346291 | | 3 2 | 2 1 | 32 | | 0.157302 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.635716 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.359128 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.359128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.108251 Printed all double excitations greater than 0.168172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4484 % Double Excitation Contribution (+/-): 0.3628 % / 1.1888 % ||T1||/||T2|| : 7.9655 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 | 46 | | 0.599509 | | 2 3 | 2 1 | 47 | | 0.282303 | | 3 2 | 1 1 | 31 | | 0.599509 | | 3 2 | 2 1 | 32 | | 0.282303 | | 4 1 | 1 5 | 25 | | -0.286195 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.009197 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.009197 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.013849 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.007360 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.006818 | | 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | 0.009503 | | 1 2 3 1 | 3 1 1 3 | 84 31 | (-) 3324 | -0.005022 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005669 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.006255 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.010900 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (+) 6691 | 0.005056 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.007241 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.006255 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.010900 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (+) 8162 | 0.005056 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.007241 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005669 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.006818 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.013849 | | 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | 0.009503 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.007360 | | 3 1 1 2 | 1 15 3 1 | 31 90 | (-) 9643 | -0.005022 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.006568 | | 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.006937 | | 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.006867 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.015576 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.015088 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.006970 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.010038 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.016204 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.011048 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.005890 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.005982 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.005976 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.007885 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | -0.006942 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | 0.006232 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.016663 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.010750 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.008804 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.011438 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.009187 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.010789 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.011769 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.014678 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.010454 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.006420 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.009873 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.007746 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.007859 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.005777 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.006018 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.007927 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.008564 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.009746 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.016663 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.010750 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011438 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.010789 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.021236 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.012889 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.014185 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.014594 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.006762 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.011769 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.014678 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.010454 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | 0.006420 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.009873 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.007746 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.007859 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.009437 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.007657 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.006408 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.009187 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.006568 | | 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.006937 | | 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | -0.005376 | | 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.006082 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.009437 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.007657 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.006408 | | 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.006867 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.015576 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.015088 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.006970 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.010038 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.016204 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.011048 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.005890 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.005982 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.005976 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.007885 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | -0.006942 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | 0.006232 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.008804 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.008241 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.008666 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.009359 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.005777 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.006018 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.007927 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.008564 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.009746 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.021236 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.012889 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.014185 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.014594 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.006762 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.007813 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.008084 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.005451 | | 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | -0.005376 | | 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.006082 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.007813 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.008084 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.005451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.004983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9972 % Double Excitation Contribution (+/-): 0.3691 % / 4.6336 % ||T1||/||T2|| : 4.3576 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 | 46 | | -0.621276 | | 2 3 | 2 1 | 47 | | -0.281747 | | 3 2 | 1 1 | 31 | | 0.621276 | | 3 2 | 2 1 | 32 | | 0.281747 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.141352 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.073194 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.073194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194933 Printed all double excitations greater than 0.044734 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.4552257694338522 Iter. 1: Coupled cluster CC3 energy : -124.4655282107693637 Iter. 2: Coupled cluster CC3 energy : -124.4653724183690713 Iter. 3: Coupled cluster CC3 energy : -124.4657963305498356 Iter. 4: Coupled cluster CC3 energy : -124.4658871227347845 Iter. 5: Coupled cluster CC3 energy : -124.4658734642514162 Iter. 6: Coupled cluster CC3 energy : -124.4658739176203142 Iter. 7: Coupled cluster CC3 energy : -124.4658743549079389 Iter. 8: Coupled cluster CC3 energy : -124.4658742182605806 Iter. 9: Coupled cluster CC3 energy : -124.4658742400634566 Iter. 10: Coupled cluster CC3 energy : -124.4658742346641134 CC3 energy converged to within 0.10D-07 is -124.465874234664 Final 2-norm of the CC vector function: 2.70171466D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0963733542 Total RSTAR energy: -124.4552257694 Total CC3 energy: -124.4658742347 +--------------------------------------------+ ! 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: 27462 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= 0.485913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3303903521 8.9903788090 2 0.3977048846 10.8221004179 3 0.4550368554 12.3821827018 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.135483882609819 @@ 1 2 -124.068169350031411 @@ 1 3 -124.010837379269844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6856 % Double Excitation Contribution : 5.3144 % ||T1||/||T2|| : 4.2210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.956490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.096912 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.085586 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.080197 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049927 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.061422 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.061422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194613 Printed all double excitations greater than 0.046106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3091 % Double Excitation Contribution : 6.6909 % ||T1||/||T2|| : 3.7344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.948978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062619 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.117998 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.108138 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.063118 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.108138 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.063118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193193 Printed all double excitations greater than 0.051734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5828 % Double Excitation Contribution : 77.4172 % ||T1||/||T2|| : 0.5401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.410333 | | 2 2 | 1 1 | 136 | | -0.146831 | | 3 3 | 1 1 | 151 | | 0.146831 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.407283 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.449474 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.407283 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.449474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.095043 Printed all double excitations greater than 0.175974 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= 0.455037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330486 8.992982 2 0.397753 10.823417 3 0.455335 12.390297 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= 0.455335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330485 8.992963 2 0.397753 10.823407 3 0.455333 12.390232 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.010541570922229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6959 % Double Excitation Contribution : 5.3041 % ||T1||/||T2|| : 4.2253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.956538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.096778 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.085535 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.080182 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049890 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.061312 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.061312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194624 Printed all double excitations greater than 0.046061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3178 % Double Excitation Contribution : 6.6822 % ||T1||/||T2|| : 3.7370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.948995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062587 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.117947 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.108047 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.063095 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.108047 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.063095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.193202 Printed all double excitations greater than 0.051700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.6395 % Double Excitation Contribution : 77.3605 % ||T1||/||T2|| : 0.5410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.410895 | | 2 2 | 1 1 | 136 | | -0.146973 | | 3 3 | 1 1 | 151 | | 0.146973 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.407024 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.449401 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.407024 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.449401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.095162 Printed all double excitations greater than 0.175910 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= 0.397753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330657 8.997631 2 0.397839 10.825752 Converged root to diff. -0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.068035155500965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7145 % Double Excitation Contribution : 5.2855 % ||T1||/||T2|| : 4.2332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.956622 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.096548 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.085441 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.080151 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049825 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.061105 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.061105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194643 Printed all double excitations greater than 0.045981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3407 % Double Excitation Contribution : 6.6593 % ||T1||/||T2|| : 3.7439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.949068 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062540 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.117880 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.107752 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.063019 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.107752 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.063019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.193226 Printed all double excitations greater than 0.051611 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330847 9.002807 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330847 9.002796 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.135027574384083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7350 % Double Excitation Contribution : 5.2650 % ||T1||/||T2|| : 4.2418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.956723 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.096301 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.085342 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.080120 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.049755 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.060872 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.060872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194664 Printed all double excitations greater than 0.045891 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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= 0.534084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2995553878 8.1513167501 2 0.3526804355 9.5969228324 3 0.5329883433 14.5033505882 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.166318846844504 @@ 1 2 -124.113193799212866 @@ 1 3 -123.932885891392630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8844 % Double Excitation Contribution (+/-): 0.1756 % / 0.9400 % ||T1||/||T2|| : 9.4148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.963807 | | 1 1 | 4 5 | 112 | | -0.216012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040442 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039192 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028602 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2587 % Double Excitation Contribution (+/-): 0.0605 % / 0.6808 % ||T1||/||T2|| : 11.5716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.981316 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038378 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.025507 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.020549 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.019878 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.025437 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.025437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8571 % Double Excitation Contribution (+/-): 0.8820 % / 1.2609 % ||T1||/||T2|| : 6.7576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.608552 | | 2 2 | 2 1 | 137 | | -0.299965 | | 3 3 | 1 1 | 151 | | -0.608552 | | 3 3 | 2 1 | 152 | | -0.299965 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.043785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197845 Printed all double excitations greater than 0.029278 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= 0.532988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299558 8.151377 2 0.352681 9.596942 3 0.532985 14.503272 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.932888775686223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8844 % Double Excitation Contribution (+/-): 0.1756 % / 0.9400 % ||T1||/||T2|| : 9.4148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.963807 | | 1 1 | 4 5 | 112 | | -0.216012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040442 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039192 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028602 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2587 % Double Excitation Contribution (+/-): 0.0605 % / 0.6808 % ||T1||/||T2|| : 11.5716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.981315 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038379 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.025507 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.020549 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.019878 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.025437 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.025437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8571 % Double Excitation Contribution (+/-): 0.8820 % / 1.2609 % ||T1||/||T2|| : 6.7576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.608552 | | 2 2 | 2 1 | 137 | | -0.299965 | | 3 3 | 1 1 | 151 | | -0.608552 | | 3 3 | 2 1 | 152 | | -0.299965 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.043785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197845 Printed all double excitations greater than 0.029278 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= 0.352681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300059 8.165022 2 0.352865 9.601946 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= 0.352865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300059 8.165014 2 0.352865 9.601943 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 -124.113009306113852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8968 % Double Excitation Contribution (+/-): 0.1733 % / 0.9299 % ||T1||/||T2|| : 9.4683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.963747 | | 1 1 | 4 5 | 112 | | -0.216311 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040265 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039120 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028302 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2645 % Double Excitation Contribution (+/-): 0.0597 % / 0.6758 % ||T1||/||T2|| : 11.6173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.981212 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038247 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.025491 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.020497 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.019868 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.025336 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.025336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017152 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.300059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300191 8.168614 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.300191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300191 8.168608 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.165683422127316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8996 % Double Excitation Contribution (+/-): 0.1727 % / 0.9276 % ||T1||/||T2|| : 9.4804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.963754 | | 1 1 | 4 5 | 112 | | -0.216339 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040220 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039088 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028244 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020980 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.639159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2590972922 7.0503959655 2 0.4232042039 11.5159721905 3 0.6036401609 16.4258843420 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.206776942476736 @@ 2 2 -124.042670030805979 @@ 2 3 -123.862234073793360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2115 % Double Excitation Contribution : 5.7885 % ||T1||/||T2|| : 4.0343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.939868 | | 2 1 | 2 5 | 62 | | 0.219798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.097260 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.062746 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.059025 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.101108 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.059025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194125 Printed all double excitations greater than 0.048119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2856 % Double Excitation Contribution : 8.7144 % ||T1||/||T2|| : 3.2365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.208239 | | 2 1 | 2 5 | 62 | | 0.921184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.088626 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.208893 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.070490 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.068576 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.059699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.191087 Printed all double excitations greater than 0.059040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8471 % Double Excitation Contribution : 87.1529 % ||T1||/||T2|| : 0.3839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.264980 | | 2 1 | 1 5 | 61 | | 0.073586 | | 2 1 | 3 5 | 63 | | -0.214423 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.700511 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.527039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.071686 Printed all double excitations greater than 0.186711 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= 0.603640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259182 7.052691 2 0.423279 11.518011 3 0.604165 16.440157 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= 0.604165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259181 7.052661 2 0.423278 11.517984 3 0.604157 16.439952 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.861717112436324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2201 % Double Excitation Contribution : 5.7799 % ||T1||/||T2|| : 4.0375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.939895 | | 2 1 | 2 5 | 62 | | 0.219866 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.097116 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.062692 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.059001 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.101063 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.059001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194134 Printed all double excitations greater than 0.048083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3018 % Double Excitation Contribution : 8.6982 % ||T1||/||T2|| : 3.2398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.208305 | | 2 1 | 2 5 | 62 | | 0.921253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.088415 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.208701 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.070449 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.068553 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.059671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.191104 Printed all double excitations greater than 0.058985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9622 % Double Excitation Contribution : 87.0378 % ||T1||/||T2|| : 0.3859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.266539 | | 2 1 | 1 5 | 61 | | 0.073659 | | 2 1 | 3 5 | 63 | | -0.214968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.699720 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.526957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.072006 Printed all double excitations greater than 0.186588 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= 0.423278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259575 7.063407 2 0.423628 11.527500 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= 0.423628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259575 7.063389 2 0.423627 11.527485 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.042246955601968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2644 % Double Excitation Contribution : 5.7356 % ||T1||/||T2|| : 4.0540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.940045 | | 2 1 | 2 5 | 62 | | 0.220219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.096465 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.062580 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.058883 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.100879 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.058883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194180 Printed all double excitations greater than 0.047898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3913 % Double Excitation Contribution : 8.6087 % ||T1||/||T2|| : 3.2582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.208626 | | 2 1 | 2 5 | 62 | | 0.921643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087483 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.207547 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.069930 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.068456 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.059491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.191198 Printed all double excitations greater than 0.058681 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259890 7.071979 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259890 7.071965 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.205984304330016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2989 % Double Excitation Contribution : 5.7011 % ||T1||/||T2|| : 4.0670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.940184 | | 2 1 | 2 5 | 62 | | 0.220401 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095956 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.062499 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.058791 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.100729 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.058791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194215 Printed all double excitations greater than 0.047754 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.632835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1615279980 4.3954004141 2 0.4011097842 10.9147524479 3 0.5991353924 16.3033033574 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.304346236670796 @@ 2 2 -124.064764450478322 @@ 2 3 -123.866738842227875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4004 % Double Excitation Contribution (+/-): 0.0760 % / 0.5236 % ||T1||/||T2|| : 12.8754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.885902 | | 2 1 | 2 5 | 62 | | 0.452613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027233 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025013 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8453 % Double Excitation Contribution (+/-): 0.1164 % / 1.0382 % ||T1||/||T2|| : 9.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.445236 | | 2 1 | 2 5 | 62 | | 0.882150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.022546 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045310 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039440 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.034784 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022099 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.031292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.4054 % Double Excitation Contribution (+/-): 0.6637 % / 68.9309 % ||T1||/||T2|| : 0.6610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.534885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.647883 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.444006 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.180109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.110282 Printed all double excitations greater than 0.166847 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= 0.599135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161565 4.396411 2 0.401173 10.916477 3 0.599635 16.316901 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= 0.599635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161565 4.396397 2 0.401173 10.916462 3 0.599630 16.316758 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.866244379230821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4006 % Double Excitation Contribution (+/-): 0.0760 % / 0.5233 % ||T1||/||T2|| : 12.8779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.885870 | | 2 1 | 2 5 | 62 | | 0.452677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027208 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025010 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8471 % Double Excitation Contribution (+/-): 0.1161 % / 1.0367 % ||T1||/||T2|| : 9.2596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.445298 | | 2 1 | 2 5 | 62 | | 0.882129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.022533 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045271 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039429 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.034776 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022101 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.031238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.7299 % Double Excitation Contribution (+/-): 0.6589 % / 68.6111 % ||T1||/||T2|| : 0.6661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.537781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.646114 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.443295 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.179912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.110869 Printed all double excitations greater than 0.166457 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= 0.401173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161838 4.403837 2 0.401529 10.926146 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= 0.401529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161838 4.403829 2 0.401528 10.926137 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.064346077081382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4065 % Double Excitation Contribution (+/-): 0.0753 % / 0.5182 % ||T1||/||T2|| : 12.9416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.885720 | | 2 1 | 2 5 | 62 | | 0.453021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027023 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024927 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8592 % Double Excitation Contribution (+/-): 0.1142 % / 1.0265 % ||T1||/||T2|| : 9.3092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.445700 | | 2 1 | 2 5 | 62 | | 0.881991 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.022428 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045060 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039357 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.034727 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022072 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.030838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021361 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162113 4.411311 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162112 4.411305 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 -124.303761739946012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4120 % Double Excitation Contribution (+/-): 0.0746 % / 0.5134 % ||T1||/||T2|| : 13.0025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.885610 | | 2 1 | 2 5 | 62 | | 0.453284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026843 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024856 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.015336 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.639159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2590972922 7.0503959655 2 0.4232042039 11.5159721905 3 0.6036401609 16.4258843420 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.206776942476736 @@ 3 2 -124.042670030805994 @@ 3 3 -123.862234073793374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2115 % Double Excitation Contribution : 5.7885 % ||T1||/||T2|| : 4.0343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.939868 | | 3 1 | 2 5 | 62 | | 0.219798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.097260 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.062746 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.059025 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.101108 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.059025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194125 Printed all double excitations greater than 0.048119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2856 % Double Excitation Contribution : 8.7144 % ||T1||/||T2|| : 3.2365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.208239 | | 3 1 | 2 5 | 62 | | 0.921184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.088626 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.208893 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.070490 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.068576 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.059699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.191087 Printed all double excitations greater than 0.059040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8471 % Double Excitation Contribution : 87.1529 % ||T1||/||T2|| : 0.3839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.264980 | | 3 1 | 1 5 | 61 | | 0.073586 | | 3 1 | 3 5 | 63 | | -0.214423 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.700511 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.527039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.071686 Printed all double excitations greater than 0.186711 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= 0.603640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259182 7.052691 2 0.423279 11.518011 3 0.604165 16.440157 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= 0.604165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259181 7.052661 2 0.423278 11.517984 3 0.604157 16.439952 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.861717112436338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2201 % Double Excitation Contribution : 5.7799 % ||T1||/||T2|| : 4.0375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.939895 | | 3 1 | 2 5 | 62 | | 0.219866 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.097116 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.062692 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.059001 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.101063 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.059001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194134 Printed all double excitations greater than 0.048083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3018 % Double Excitation Contribution : 8.6982 % ||T1||/||T2|| : 3.2398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.208305 | | 3 1 | 2 5 | 62 | | 0.921253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.088415 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.208701 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.070449 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.068553 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.059671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.191104 Printed all double excitations greater than 0.058985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9622 % Double Excitation Contribution : 87.0378 % ||T1||/||T2|| : 0.3859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.266539 | | 3 1 | 1 5 | 61 | | 0.073659 | | 3 1 | 3 5 | 63 | | -0.214968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.699720 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.526957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.072006 Printed all double excitations greater than 0.186588 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= 0.423278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259575 7.063407 2 0.423628 11.527500 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= 0.423628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259575 7.063389 2 0.423627 11.527485 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.042246955601996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2644 % Double Excitation Contribution : 5.7356 % ||T1||/||T2|| : 4.0540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.940045 | | 3 1 | 2 5 | 62 | | 0.220219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.096465 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.062580 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.058883 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.100879 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.058883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194180 Printed all double excitations greater than 0.047898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3913 % Double Excitation Contribution : 8.6087 % ||T1||/||T2|| : 3.2582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.208626 | | 3 1 | 2 5 | 62 | | 0.921643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087483 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.207547 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.069930 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.068456 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.059491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.191198 Printed all double excitations greater than 0.058681 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259890 7.071979 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259890 7.071965 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.205984304330016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2989 % Double Excitation Contribution : 5.7011 % ||T1||/||T2|| : 4.0670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.940184 | | 3 1 | 2 5 | 62 | | 0.220401 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095956 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.062499 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.058791 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.100729 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.058791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194215 Printed all double excitations greater than 0.047754 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.632835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1615279980 4.3954004141 2 0.4011097842 10.9147524479 3 0.5991353924 16.3033033574 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.304346236670796 @@ 3 2 -124.064764450478336 @@ 3 3 -123.866738842227889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4004 % Double Excitation Contribution (+/-): 0.0760 % / 0.5236 % ||T1||/||T2|| : 12.8754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.885902 | | 3 1 | 2 5 | 62 | | 0.452613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027233 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025013 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8453 % Double Excitation Contribution (+/-): 0.1164 % / 1.0382 % ||T1||/||T2|| : 9.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.445236 | | 3 1 | 2 5 | 62 | | 0.882150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.022546 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.031292 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045310 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039440 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.034784 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.4054 % Double Excitation Contribution (+/-): 0.6637 % / 68.9309 % ||T1||/||T2|| : 0.6610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.534885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.647883 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.444006 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.180109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.110282 Printed all double excitations greater than 0.166847 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= 0.599135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161565 4.396411 2 0.401173 10.916477 3 0.599635 16.316901 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= 0.599635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161565 4.396397 2 0.401173 10.916462 3 0.599630 16.316758 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.866244379230835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4006 % Double Excitation Contribution (+/-): 0.0760 % / 0.5233 % ||T1||/||T2|| : 12.8779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.885870 | | 3 1 | 2 5 | 62 | | 0.452677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027208 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025010 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8471 % Double Excitation Contribution (+/-): 0.1161 % / 1.0367 % ||T1||/||T2|| : 9.2596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.445298 | | 3 1 | 2 5 | 62 | | 0.882129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.022533 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.031238 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045271 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039429 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.034776 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.7299 % Double Excitation Contribution (+/-): 0.6589 % / 68.6111 % ||T1||/||T2|| : 0.6661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.537781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.646114 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.443295 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.179912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.110869 Printed all double excitations greater than 0.166457 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= 0.401173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161838 4.403837 2 0.401529 10.926146 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= 0.401529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161838 4.403829 2 0.401528 10.926137 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.064346077081396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4065 % Double Excitation Contribution (+/-): 0.0753 % / 0.5182 % ||T1||/||T2|| : 12.9416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.885720 | | 3 1 | 2 5 | 62 | | 0.453021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027023 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024927 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8592 % Double Excitation Contribution (+/-): 0.1142 % / 1.0265 % ||T1||/||T2|| : 9.3092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.445700 | | 3 1 | 2 5 | 62 | | 0.881991 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.022428 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.030838 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045060 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039357 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.034727 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021361 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162113 4.411311 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162112 4.411305 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 -124.303761739946026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4120 % Double Excitation Contribution (+/-): 0.0746 % / 0.5134 % ||T1||/||T2|| : 13.0025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.885610 | | 3 1 | 2 5 | 62 | | 0.453284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026843 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024856 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.015336 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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= 0.580445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4540865064 12.3563223902 2 0.5685859276 15.4720101328 3 0.5759772435 15.6731380704 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.011787728266185 @@ 4 2 -123.897288307047546 @@ 4 3 -123.889896991114142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6154 % Double Excitation Contribution : 83.3846 % ||T1||/||T2|| : 0.4464 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 | 46 | | -0.126027 | | 3 2 | 1 1 | 31 | | -0.126027 | | 4 1 | 1 5 | 25 | | -0.351872 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.703239 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.387491 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.387491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.081524 Printed all double excitations greater than 0.182630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8879 % Double Excitation Contribution : 8.1121 % ||T1||/||T2|| : 3.3656 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 | 46 | | -0.611447 | | 2 3 | 2 1 | 47 | | -0.277898 | | 3 2 | 1 1 | 31 | | 0.611447 | | 3 2 | 2 1 | 32 | | 0.277898 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.058993 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.058993 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.058993 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.058993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.191716 Printed all double excitations greater than 0.056963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8624 % Double Excitation Contribution : 10.1376 % ||T1||/||T2|| : 2.9773 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 | 46 | | 0.592643 | | 2 3 | 2 1 | 47 | | 0.267023 | | 3 2 | 1 1 | 31 | | 0.592643 | | 3 2 | 2 1 | 32 | | 0.267023 | | 4 1 | 1 5 | 25 | | -0.199768 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.125780 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.064470 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.064470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.189592 Printed all double excitations greater than 0.063679 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= 0.575977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454133 12.357584 2 0.568595 15.472246 3 0.575985 15.673343 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.889889476881791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6160 % Double Excitation Contribution : 83.3840 % ||T1||/||T2|| : 0.4464 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 | 46 | | -0.126043 | | 3 2 | 1 1 | 31 | | -0.126043 | | 4 1 | 1 5 | 25 | | -0.351867 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.703236 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.387490 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.387490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.081525 Printed all double excitations greater than 0.182630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8914 % Double Excitation Contribution : 8.1086 % ||T1||/||T2|| : 3.3664 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 | 46 | | -0.611465 | | 2 3 | 2 1 | 47 | | -0.277892 | | 3 2 | 1 1 | 31 | | 0.611465 | | 3 2 | 2 1 | 32 | | 0.277892 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.058970 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.058970 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.058970 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.058970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191720 Printed all double excitations greater than 0.056951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8645 % Double Excitation Contribution : 10.1355 % ||T1||/||T2|| : 2.9776 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 | 46 | | 0.592648 | | 2 3 | 2 1 | 47 | | 0.267025 | | 3 2 | 1 1 | 31 | | 0.592648 | | 3 2 | 2 1 | 32 | | 0.267025 | | 4 1 | 1 5 | 25 | | -0.199788 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.125809 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.064447 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.064447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.189594 Printed all double excitations greater than 0.063673 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= 0.568595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454209 12.359657 2 0.568608 15.472622 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.897265839644973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6317 % Double Excitation Contribution : 83.3683 % ||T1||/||T2|| : 0.4466 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 | 46 | | -0.126078 | | 3 2 | 1 1 | 31 | | -0.126078 | | 4 1 | 1 5 | 25 | | -0.352057 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.703120 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.387497 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.387497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.081564 Printed all double excitations greater than 0.182613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8980 % Double Excitation Contribution : 8.1020 % ||T1||/||T2|| : 3.3679 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 | 46 | | -0.611493 | | 2 3 | 2 1 | 47 | | -0.277890 | | 3 2 | 1 1 | 31 | | 0.611493 | | 3 2 | 2 1 | 32 | | 0.277890 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.058925 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.058925 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.058925 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.058925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191727 Printed all double excitations greater than 0.056928 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455342 12.390492 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455332 12.390201 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.010542704716485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8293 % Double Excitation Contribution : 83.1707 % ||T1||/||T2|| : 0.4498 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 | 46 | | -0.126669 | | 3 2 | 1 1 | 31 | | -0.126669 | | 4 1 | 1 5 | 25 | | -0.354311 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.701795 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.387421 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.387421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.082047 Printed all double excitations greater than 0.182396 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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= 0.582119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4508855562 12.2692201052 2 0.5494155681 14.9503581153 3 0.5754307995 15.6582685716 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.014988678439508 @@ 4 2 -123.916458666535291 @@ 4 3 -123.890443435159312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6743 % Double Excitation Contribution (+/-): 0.7962 % / 83.5294 % ||T1||/||T2|| : 0.4311 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 | 46 | | -0.253087 | | 2 3 | 2 1 | 47 | | -0.115420 | | 3 2 | 1 1 | 31 | | 0.253087 | | 3 2 | 2 1 | 32 | | 0.115420 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.696279 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.389879 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.389879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.079182 Printed all double excitations greater than 0.183658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8200 % Double Excitation Contribution (+/-): 0.5075 % / 1.6725 % ||T1||/||T2|| : 6.6986 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 | 46 | | 0.595049 | | 2 3 | 2 1 | 47 | | 0.282659 | | 3 2 | 1 1 | 31 | | 0.595049 | | 3 2 | 2 1 | 32 | | 0.282659 | | 4 1 | 1 5 | 25 | | -0.293682 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.009446 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.009446 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.016224 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.008685 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.008291 | | 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | 0.010979 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006045 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.007135 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.013008 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008410 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.007135 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.013008 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008410 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006045 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.008291 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.016224 | | 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | 0.010979 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.008685 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.007875 | | 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.008225 | | 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.007203 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.020454 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.021139 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.009187 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.006110 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.012221 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.019175 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.013657 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.006849 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.007061 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.006676 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.008795 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | -0.007621 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | 0.006859 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022603 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.014256 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010748 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.013172 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.010353 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.011774 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.015200 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.019778 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.012281 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.007723 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.011594 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.009512 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.008925 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.006255 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.007164 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.007476 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.009514 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.009366 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.010561 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.022603 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.014256 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.013172 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.011774 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027737 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.016572 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016039 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.015766 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.007614 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.015200 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.019778 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.012281 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | 0.007723 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.011594 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.009512 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.008925 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.012563 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.009911 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.007332 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.010353 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.007875 | | 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.008225 | | 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.006687 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.012563 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.009911 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.007332 | | 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.007203 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.020454 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.021139 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.009187 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.006110 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.012221 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.019175 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.013657 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.006849 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.007061 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.006676 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.008795 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | -0.007621 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | 0.006859 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010748 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.008849 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.009154 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.009726 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.006255 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.007164 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.007476 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.009514 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.009366 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.010561 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027737 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.016572 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016039 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.015766 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.007614 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.010653 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.010480 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.006261 | | 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.006687 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.010653 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.010480 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.006261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197808 Printed all double excitations greater than 0.005906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9794 % Double Excitation Contribution (+/-): 0.5310 % / 3.4895 % ||T1||/||T2|| : 4.8859 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 | 46 | | -0.623246 | | 2 3 | 2 1 | 47 | | -0.286351 | | 3 2 | 1 1 | 31 | | 0.623246 | | 3 2 | 2 1 | 32 | | 0.286351 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.094943 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.046826 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.046826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195938 Printed all double excitations greater than 0.040103 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= 0.575431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450967 12.271433 2 0.549423 14.950564 3 0.575420 15.657985 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.890453845946709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6864 % Double Excitation Contribution (+/-): 0.7960 % / 83.5176 % ||T1||/||T2|| : 0.4313 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 | 46 | | -0.253181 | | 2 3 | 2 1 | 47 | | -0.115475 | | 3 2 | 1 1 | 31 | | 0.253181 | | 3 2 | 2 1 | 32 | | 0.115475 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.696213 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.389867 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.389867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.079212 Printed all double excitations greater than 0.183645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8214 % Double Excitation Contribution (+/-): 0.5071 % / 1.6715 % ||T1||/||T2|| : 6.7008 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 | 46 | | 0.595062 | | 2 3 | 2 1 | 47 | | 0.282654 | | 3 2 | 1 1 | 31 | | 0.595062 | | 3 2 | 2 1 | 32 | | 0.282654 | | 4 1 | 1 5 | 25 | | -0.293670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.009447 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.009447 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.016221 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.008683 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.008288 | | 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | 0.010977 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006044 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.007134 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.013003 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008408 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.007134 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.013003 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008408 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006044 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.008288 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.016221 | | 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | 0.010977 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.008683 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.007872 | | 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.008223 | | 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.007202 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.020447 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.021134 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.009182 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.006108 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.012216 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.019169 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.013651 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.006848 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.007060 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.006675 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.008793 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | -0.007619 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | 0.006857 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022588 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.014248 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010742 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.013169 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.010348 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.011772 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.015196 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.019775 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.012276 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.007721 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.011590 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.009508 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.008924 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.006252 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.007161 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.007470 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.009509 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.009363 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.010559 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.022588 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.014248 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.013169 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.011772 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027720 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.016564 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016035 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.015764 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.007613 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.015196 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.019775 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.012276 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | 0.007721 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.011590 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.009508 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.008924 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.012556 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.009906 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.007331 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.010348 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.007872 | | 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.008223 | | 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.006685 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.012556 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.009906 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.007331 | | 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.007202 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.020447 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.021134 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.009182 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.006108 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.012216 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.019169 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.013651 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.006848 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.007060 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.006675 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.008793 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | -0.007619 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | 0.006857 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010742 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.008848 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.009153 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.009726 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.006252 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.007161 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.007470 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.009509 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.009363 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.010559 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027720 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.016564 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016035 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.015764 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.007613 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.010647 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.010475 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.006260 | | 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.006685 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.010647 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.010475 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.006260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197809 Printed all double excitations greater than 0.005904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9775 % Double Excitation Contribution (+/-): 0.5310 % / 3.4915 % ||T1||/||T2|| : 4.8847 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 | 46 | | -0.623239 | | 2 3 | 2 1 | 47 | | -0.286351 | | 3 2 | 1 1 | 31 | | 0.623239 | | 3 2 | 2 1 | 32 | | 0.286351 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.095016 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.046861 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.046861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040112 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= 0.549423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451274 12.279782 2 0.549452 14.951341 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.916422549537529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7362 % Double Excitation Contribution (+/-): 0.7931 % / 83.4707 % ||T1||/||T2|| : 0.4321 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 | 46 | | -0.253568 | | 2 3 | 2 1 | 47 | | -0.115696 | | 3 2 | 1 1 | 31 | | 0.253568 | | 3 2 | 2 1 | 32 | | 0.115696 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.695898 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.389865 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.389865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.079338 Printed all double excitations greater than 0.183591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8282 % Double Excitation Contribution (+/-): 0.5056 % / 1.6661 % ||T1||/||T2|| : 6.7116 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 | 46 | | 0.595109 | | 2 3 | 2 1 | 47 | | 0.282650 | | 3 2 | 1 1 | 31 | | 0.595109 | | 3 2 | 2 1 | 32 | | 0.282650 | | 4 1 | 1 5 | 25 | | -0.293590 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.009442 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.009442 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.016198 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.008671 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.008272 | | 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | 0.010964 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006043 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.007126 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.012982 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008397 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.007126 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.012982 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008397 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006043 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.008272 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.016198 | | 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | 0.010964 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.008671 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.007857 | | 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.008210 | | 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.007202 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.020395 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.021080 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.009155 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.006088 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.012194 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.019135 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.013621 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.006841 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.007053 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.006669 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.008787 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | -0.007614 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | 0.006853 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022510 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.014206 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010724 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.013153 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.010341 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.011767 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.015167 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.019736 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.012252 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.007709 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.011572 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.009489 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.008916 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.006234 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.007144 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.007455 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.009495 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.009360 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.010556 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.022510 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.014206 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.013153 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.011767 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027640 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.016522 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016018 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.015758 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.007606 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.015167 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.019736 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.012252 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | 0.007709 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.011572 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.009489 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.008916 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.012519 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.009883 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.007323 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.010341 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.007857 | | 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.008210 | | 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.006682 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.012519 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.009883 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.007323 | | 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.007202 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.020395 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.021080 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.009155 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.006088 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.012194 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.019135 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.013621 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.006841 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.007053 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.006669 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.008787 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | -0.007614 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | 0.006853 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010724 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.008844 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.009149 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.009724 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.006234 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.007144 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.007455 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.009495 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.009360 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.010556 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027640 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.016522 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016018 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.015758 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.007606 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.010611 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.010451 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.006253 | | 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.006682 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.010611 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.010451 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.006253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197816 Printed all double excitations greater than 0.005895 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452395 12.310283 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.452395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452384 12.309999 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.013490087403255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9471 % Double Excitation Contribution (+/-): 0.7841 % / 83.2689 % ||T1||/||T2|| : 0.4356 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 | 46 | | -0.255231 | | 2 3 | 2 1 | 47 | | -0.116546 | | 3 2 | 1 1 | 31 | | 0.255231 | | 3 2 | 2 1 | 32 | | 0.116546 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.694721 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.389706 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.389706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.079868 Printed all double excitations greater than 0.183361 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0963733542 Total MP2 energy: -124.4427512114 Total CC2 energy: -124.4462489802 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3343271 | 9.09750 | 73376.322 | 97.33 | | ^1A1 | 2 | 0.4048345 | 11.01611 | 88850.900 | 97.83 | | ^1A1 | 3 | 0.5718491 | 15.56081 | 125506.366 | 95.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3006607 | 8.18139 | 65987.385 | 99.45 | | ^3A1 | 2 | 0.3490093 | 9.49703 | 76598.697 | 99.68 | | ^3A1 | 3 | 0.5346828 | 14.54946 | 117349.305 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2628759 | 7.15322 | 57694.590 | 97.15 | | ^1B1 | 2 | 0.4294981 | 11.68724 | 94263.942 | 97.09 | | ^1B1 | 3 | 0.6526110 | 17.75845 | 143231.557 | 94.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1575172 | 4.28626 | 34571.030 | 99.70 | | ^3B1 | 2 | 0.4019582 | 10.93784 | 88219.621 | 99.51 | | ^3B1 | 3 | 0.6329648 | 17.22385 | 138919.718 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2628759 | 7.15322 | 57694.590 | 97.15 | | ^1B2 | 2 | 0.4294981 | 11.68724 | 94263.942 | 97.09 | | ^1B2 | 3 | 0.6526110 | 17.75845 | 143231.557 | 94.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1575172 | 4.28626 | 34571.030 | 99.70 | | ^3B2 | 2 | 0.4019582 | 10.93784 | 88219.621 | 99.51 | | ^3B2 | 3 | 0.6329648 | 17.22385 | 138919.718 | 98.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5705280 | 15.52486 | 125216.430 | 95.30 | | ^1A2 | 2 | 0.5718484 | 15.56079 | 125506.225 | 94.64 | | ^1A2 | 3 | 0.6148220 | 16.73016 | 134937.835 | 94.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5503718 | 14.97638 | 120792.651 | 98.66 | | ^3A2 | 2 | 0.5695659 | 15.49868 | 125005.255 | 98.31 | | ^3A2 | 3 | 0.6002295 | 16.33308 | 131735.156 | 99.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1119218556 2 ^1A1 -124.0414144888 3 ^1A1 -123.8743998965 1 ^3A1 -124.1455883279 2 ^3A1 -124.0972396326 3 ^3A1 -123.9115662021 1 ^1B1 -124.1833730833 2 ^1B1 -124.0167508526 3 ^1B1 -123.7936379819 1 ^3B1 -124.2887317763 2 ^3B1 -124.0442908094 3 ^3B1 -123.8132841673 1 ^1B2 -124.1833730833 2 ^1B2 -124.0167508526 3 ^1B2 -123.7936379819 1 ^3B2 -124.2887317763 2 ^3B2 -124.0442908094 3 ^3B2 -123.8132841673 1 ^1A2 -123.8757209416 2 ^1A2 -123.8744005394 3 ^1A2 -123.8314269592 1 ^3A2 -123.8958771593 2 ^3A2 -123.8766831264 3 ^3A2 -123.8460194388 Total SCF energy: -124.0963733542 Total RSTAR energy: -124.4462489802 Total CCSD energy: -124.4552257694 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3352265 | 9.12198 | 73573.701 | 95.53 | | ^1A1 | 2 | 0.4003981 | 10.89539 | 87877.226 | 94.48 | | ^1A1 | 3 | 0.4859132 | 13.22237 | 106645.626 | 31.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3040475 | 8.27355 | 66730.712 | 99.08 | | ^3A1 | 2 | 0.3535939 | 9.62178 | 77604.880 | 99.36 | | ^3A1 | 3 | 0.5340843 | 14.53317 | 117217.954 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2618928 | 7.12647 | 57478.824 | 94.92 | | ^1B1 | 2 | 0.4261261 | 11.59548 | 93523.874 | 92.69 | | ^1B1 | 3 | 0.6391587 | 17.39239 | 140279.122 | 34.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1619703 | 4.40744 | 35548.377 | 99.49 | | ^3B1 | 2 | 0.4035553 | 10.98130 | 88570.156 | 99.02 | | ^3B1 | 3 | 0.6328354 | 17.22033 | 138891.316 | 72.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2618928 | 7.12647 | 57478.824 | 94.92 | | ^1B2 | 2 | 0.4261261 | 11.59548 | 93523.874 | 92.69 | | ^1B2 | 3 | 0.6391587 | 17.39239 | 140279.122 | 34.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1619703 | 4.40744 | 35548.377 | 99.49 | | ^3B2 | 2 | 0.4035553 | 10.98130 | 88570.156 | 99.02 | | ^3B2 | 3 | 0.6328354 | 17.22033 | 138891.316 | 72.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4859143 | 13.22240 | 106645.860 | 24.58 | | ^1A2 | 2 | 0.5724114 | 15.57611 | 125629.779 | 94.22 | | ^1A2 | 3 | 0.5804454 | 15.79472 | 127393.046 | 90.87 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4892028 | 13.31188 | 107367.595 | 29.30 | | ^3A2 | 2 | 0.5517166 | 15.01297 | 121087.791 | 98.45 | | ^3A2 | 3 | 0.5821185 | 15.84025 | 127760.244 | 95.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1199993180 2 ^1A1 -124.0548276615 3 ^1A1 -123.9693125376 1 ^3A1 -124.1511782733 2 ^3A1 -124.1016319141 3 ^3A1 -123.9211414698 1 ^1B1 -124.1933329767 2 ^1B1 -124.0290996429 3 ^1B1 -123.8160670546 1 ^3B1 -124.2932554450 2 ^3B1 -124.0516704405 3 ^3B1 -123.8223903648 1 ^1B2 -124.1933329767 2 ^1B2 -124.0290996429 3 ^1B2 -123.8160670546 1 ^3B2 -124.2932554450 2 ^3B2 -124.0516704405 3 ^3B2 -123.8223903648 1 ^1A2 -123.9693114744 2 ^1A2 -123.8828143731 3 ^1A2 -123.8747803374 1 ^3A2 -123.9660230048 2 ^3A2 -123.9035091930 3 ^3A2 -123.8731072615 Total SCF energy: -124.0963733542 Total RSTAR energy: -124.4552257694 Total CC3 energy: -124.4658742347 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3308467 | 9.00280 | 72612.448 | 94.73 | | ^1A1 | 2 | 0.3978391 | 10.82575 | 87315.584 | 93.34 | | ^1A1 | 3 | 0.4553327 | 12.39023 | 99933.968 | 22.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3001908 | 8.16861 | 65884.267 | 98.90 | | ^3A1 | 2 | 0.3528649 | 9.60194 | 77444.899 | 99.26 | | ^3A1 | 3 | 0.5329855 | 14.50327 | 116976.786 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2598899 | 7.07196 | 57039.246 | 94.30 | | ^1B1 | 2 | 0.4236273 | 11.52748 | 92975.440 | 91.39 | | ^1B1 | 3 | 0.6041571 | 16.43995 | 132597.160 | 12.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1621125 | 4.41131 | 35579.580 | 99.41 | | ^3B1 | 2 | 0.4015282 | 10.92614 | 88125.244 | 98.86 | | ^3B1 | 3 | 0.5996299 | 16.31676 | 131603.540 | 30.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2598899 | 7.07196 | 57039.246 | 94.30 | | ^1B2 | 2 | 0.4236273 | 11.52748 | 92975.440 | 91.39 | | ^1B2 | 3 | 0.6041571 | 16.43995 | 132597.160 | 12.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1621125 | 4.41131 | 35579.580 | 99.41 | | ^3B2 | 2 | 0.4015282 | 10.92614 | 88125.244 | 98.86 | | ^3B2 | 3 | 0.5996299 | 16.31676 | 131603.540 | 30.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4553315 | 12.39020 | 99933.719 | 16.83 | | ^1A2 | 2 | 0.5686084 | 15.47262 | 124795.117 | 91.90 | | ^1A2 | 3 | 0.5759848 | 15.67334 | 126414.041 | 89.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4523841 | 12.31000 | 99286.843 | 15.95 | | ^3A2 | 2 | 0.5494517 | 14.95134 | 120590.705 | 97.83 | | ^3A2 | 3 | 0.5754204 | 15.65799 | 126290.177 | 95.98 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1350275744 2 ^1A1 -124.0680351555 3 ^1A1 -124.0105415709 1 ^3A1 -124.1656834221 2 ^3A1 -124.1130093061 3 ^3A1 -123.9328887757 1 ^1B1 -124.2059843043 2 ^1B1 -124.0422469556 3 ^1B1 -123.8617171124 1 ^3B1 -124.3037617399 2 ^3B1 -124.0643460771 3 ^3B1 -123.8662443792 1 ^1B2 -124.2059843043 2 ^1B2 -124.0422469556 3 ^1B2 -123.8617171124 1 ^3B2 -124.3037617399 2 ^3B2 -124.0643460771 3 ^3B2 -123.8662443792 1 ^1A2 -124.0105427047 2 ^1A2 -123.8972658396 3 ^1A2 -123.8898894769 1 ^3A2 -124.0134900874 2 ^3A2 -123.9164225495 3 ^3A2 -123.8904538459 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 25208.745 2560.433 Date and time (Linux) : Wed Oct 9 16:24:14 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 0 minutes 10 seconds Total wall time used in DALTON: 42 minutes 41 seconds Date and time (Linux) : Wed Oct 9 16:24:14 2019 Host name : nazare065.cluster