************************************************************************ *************** 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) : Thu Jan 16 09:07:46 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/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=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.600 ******************************************************************* *********** 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: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/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 ---------------------------- 17 : 0.00000000 0.00000000 0.04482126 Isotope 1 1 : 0.00000000 0.00000000 -1.55517874 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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 ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5551787411 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0448212589 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.702243 0.000000 1.000000 0.000000 IC 0.702243 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 719663.56 MHz ( 24.005392 cm-1) @ Nuclear repulsion energy : 10.625000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 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 -0.79321734 -2.01615724 -6.72517667 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.29 seconds Total wall time used in HERMIT: 0.11 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: 9 3 3 1 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 -104.884812 -10.706323 -8.075391 -2.609830 -0.666014 -0.253254 -0.222224 -0.044792 -0.013508 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 09:07:46 2020 Host name : nazare094.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 18 @ 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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 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 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.583498162 2.13D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.000887 @ MULPOP H 0.31; Cl -0.31; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.817377437 4.50D-01 -2.34D-01 5 2 2 0 Virial theorem: -V/T = 1.995167 @ MULPOP H 0.16; Cl -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.830193746 1.13D-01 -1.28D-02 5 2 2 0 Virial theorem: -V/T = 1.996597 @ MULPOP H 0.15; Cl -0.15; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.831439151 2.30D-02 -1.25D-03 5 2 2 0 Virial theorem: -V/T = 1.996343 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 5 -459.831511613 2.70D-03 -7.25D-05 5 2 2 0 Virial theorem: -V/T = 1.996345 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 6 -459.831512685 3.82D-04 -1.07D-06 5 2 2 0 Virial theorem: -V/T = 1.996347 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 7 -459.831512706 8.51D-05 -2.13D-08 5 2 2 0 Virial theorem: -V/T = 1.996347 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 8 -459.831512707 2.02D-05 -1.15D-09 5 2 2 0 Virial theorem: -V/T = 1.996347 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 9 -459.831512707 3.01D-06 -4.95D-11 5 2 2 0 Virial theorem: -V/T = 1.996347 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 10 -459.831512707 3.60D-07 -6.25D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.831512707086 3.60D-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 : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.81124825 -10.56422923 -8.03714523 -1.24632286 -0.70067315 0.15567233 0.32142814 0.41384964 0.64918191 0.66024639 1.03202100 1.47389665 1.55207255 1.92832466 2.22097420 2.35326916 2.54350375 3.07550577 3.82166889 3.96799104 4.24869336 4.64829479 5.43475165 7.58246959 8.78539934 2 B1 -8.02422717 -0.48851113 0.42584324 0.58728450 1.20899376 1.72587647 2.15281212 2.39767414 2.76015449 4.05646076 4.38665113 5.37469370 3 B2 -8.02422717 -0.48851113 0.42584324 0.58728450 1.20899376 1.72587647 2.15281212 2.39767414 2.76015449 4.05646076 4.38665113 5.37469370 4 A2 0.64918191 2.22097420 2.35326916 3.96799104 E(LUMO) : 0.15567233 au (symmetry 1) - E(HOMO) : -0.48851113 au (symmetry 3) ------------------------------------------ gap : 0.64418346 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.113 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.831512707086 @ Nuclear repulsion: 10.625000000000 @ Electronic energy: -470.456512707086 @ Final gradient norm: 0.000000359927 Date and time (Linux) : Thu Jan 16 09:07:46 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0001 0.0055 0.0188 -0.8387 -0.7261 0.1853 -0.1365 2 H :s -0.0001 -0.0035 -0.0068 0.3436 0.1676 0.3431 -2.2974 3 H :s 0.0000 -0.0008 -0.0062 0.3099 0.2615 3.1973 -0.8854 4 H :pz -0.0000 0.0009 0.0034 -0.0309 -0.0177 -0.0035 -0.0279 5 H :pz -0.0001 0.0001 0.0022 0.0046 0.0083 0.3374 -0.2649 6 H :dxx -0.0000 -0.0003 -0.0005 0.0019 0.0048 0.0212 0.0549 7 H :dyy -0.0000 -0.0003 -0.0005 0.0019 0.0048 0.0212 0.0549 8 H :dzz -0.0000 0.0003 0.0013 -0.0061 -0.0006 0.0364 0.0459 9 Cl :s -1.0000 -0.0008 -0.0003 0.0024 0.0005 0.0067 0.0157 10 Cl :s 0.0002 0.9947 -0.0084 0.0284 0.0089 0.0179 0.1079 11 Cl :s 0.0009 -0.0070 0.0026 -0.8305 0.4192 -0.2512 0.3337 12 Cl :s 0.0000 0.0064 -0.0006 -0.0086 -0.0095 0.2877 0.0186 13 Cl :s -0.0003 -0.0062 -0.0030 0.1064 0.2111 -3.9846 2.0315 14 Cl :pz -0.0000 -0.0084 -1.0062 -0.0321 -0.0565 -0.0219 0.0772 15 Cl :pz -0.0003 -0.0067 -0.0269 0.2462 0.6994 0.0659 0.3766 16 Cl :pz 0.0001 0.0020 0.0114 0.0029 0.0484 0.1285 -0.2018 17 Cl :pz 0.0001 0.0032 0.0128 -0.0740 -0.0872 1.1896 -2.1616 18 Cl :dxx -0.0001 0.0005 -0.0008 0.0081 0.0172 0.0438 0.0475 19 Cl :dyy -0.0001 0.0005 -0.0008 0.0081 0.0172 0.0438 0.0475 20 Cl :dzz -0.0001 0.0011 -0.0008 -0.0224 -0.0322 0.0291 -0.0737 21 Cl :dxx -0.0000 0.0022 -0.0001 -0.0028 0.0057 0.3056 -0.0057 22 Cl :dyy -0.0000 0.0022 -0.0001 -0.0028 0.0057 0.3056 -0.0057 23 Cl :dzz 0.0000 0.0023 -0.0000 -0.0243 -0.0321 0.1614 0.0659 24 Cl :fxxz 0.0000 0.0005 0.0024 -0.0043 -0.0020 0.0271 -0.0530 25 Cl :fyyz 0.0000 0.0005 0.0024 -0.0043 -0.0020 0.0271 -0.0530 26 Cl :fzzz 0.0000 0.0003 0.0021 0.0009 0.0062 0.0375 -0.0610 Orbital 8 9 10 11 12 13 14 1 H :s -0.0220 -0.0000 0.4110 -1.1482 0.8435 3.4675 2.6493 2 H :s -1.4015 -0.0000 2.0362 4.9771 2.5796 -4.8641 -0.3039 3 H :s -1.7504 -0.0000 3.6672 0.3156 -1.9562 -1.4672 1.2204 4 H :pz 0.0156 0.0000 0.0576 0.0031 0.0239 -0.1561 -0.0733 5 H :pz -0.2763 -0.0000 1.2526 -0.5961 0.8403 -1.5155 1.2992 6 H :dxx 0.0177 0.0035 0.0291 -0.0709 0.0495 0.2774 0.1546 7 H :dyy 0.0177 -0.0035 0.0291 -0.0709 0.0495 0.2774 0.1546 8 H :dzz 0.0237 -0.0000 0.0636 -0.1980 0.0860 0.1238 0.1761 9 Cl :s -0.0115 0.0000 -0.0092 -0.0304 0.0612 0.0699 -0.1092 10 Cl :s 0.0180 0.0000 -0.1212 -0.2331 0.7672 0.4354 -0.8949 11 Cl :s -0.1192 0.0000 0.0506 -0.5926 2.6972 0.7887 -2.4353 12 Cl :s -1.3927 -0.0000 1.1386 0.3536 -3.4132 0.5330 1.0870 13 Cl :s 8.0237 -0.0000 -9.9294 -2.2701 8.9752 0.2048 -5.9020 14 Cl :pz -0.9442 -0.0000 -0.1266 0.8452 0.4609 1.8748 -2.2422 15 Cl :pz -3.6569 -0.0000 -0.9132 3.1149 1.9941 6.0027 -6.8592 16 Cl :pz 1.2688 0.0000 0.4641 -1.2204 -0.2146 -3.2322 3.8735 17 Cl :pz 0.9659 0.0000 2.9628 0.1688 -1.0697 -2.9754 4.1501 18 Cl :dxx -0.1973 -0.0822 0.2091 0.0915 -0.5844 -0.0162 0.0593 19 Cl :dyy -0.1973 0.0822 0.2091 0.0915 -0.5844 -0.0162 0.0593 20 Cl :dzz -0.2747 -0.0000 0.0766 -0.0103 -0.5057 0.3430 0.3989 21 Cl :dxx -1.0301 -0.4476 1.1747 0.4671 -2.3355 0.3436 1.2396 22 Cl :dyy -1.0301 0.4476 1.1747 0.4671 -2.3355 0.3436 1.2396 23 Cl :dzz -1.0078 0.0000 0.3826 -0.7994 -2.9876 -0.3330 0.4820 24 Cl :fxxz 0.1165 0.0079 0.0977 -0.0988 0.0840 -0.3242 0.5810 25 Cl :fyyz 0.1165 -0.0079 0.0977 -0.0988 0.0840 -0.3242 0.5810 26 Cl :fzzz 0.1099 0.0000 0.1410 -0.0298 0.0857 -0.4494 0.4890 Orbital 15 6 H :dxx -0.0427 7 H :dyy 0.0427 18 Cl :dxx -0.6063 19 Cl :dyy 0.6063 21 Cl :dxx 0.4407 22 Cl :dyy -0.4407 24 Cl :fxxz 0.0416 25 Cl :fyyz -0.0416 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0002 -0.0152 -0.0120 0.0162 -0.0209 0.0072 -0.1788 2 H :px 0.0000 -0.0313 -0.1390 -0.4423 2.5457 -0.2300 0.0393 3 H :dxz 0.0002 -0.0053 -0.0319 -0.0156 0.2123 0.0422 0.0143 4 Cl :px 1.0060 0.0148 -1.2292 0.3131 -0.7719 3.9778 -0.2191 5 Cl :px 0.0212 -0.9295 -4.8412 1.1871 -2.8093 12.6058 -0.6717 6 Cl :px -0.0083 -0.0162 1.7390 -0.4161 0.8726 -6.1269 0.3414 7 Cl :px -0.0099 -0.0321 3.3350 -0.4769 0.5699 -5.5071 0.2786 8 Cl :dxz -0.0008 0.0115 0.0093 0.1735 0.1585 0.0600 1.1370 9 Cl :dxz 0.0004 0.0090 -0.0232 0.5989 1.6574 -0.1899 -0.8728 10 Cl :fxxx -0.0017 -0.0008 0.1942 -0.0400 0.0588 -0.7109 0.0773 11 Cl :fxyy -0.0017 -0.0008 0.1942 -0.0400 0.0588 -0.7109 0.0773 12 Cl :fxzz -0.0015 -0.0043 0.2109 -0.0316 -0.0902 -0.7745 -0.0787 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.0601 -0.8410 -0.5755 -1.4629 2 H :px -0.0000 -1.9595 1.1906 0.5088 -1.5510 3 H :dxz 0.0000 -0.3700 0.9179 0.1614 -1.8054 4 Cl :px 0.0000 0.9879 0.8552 -2.9742 0.2958 5 Cl :px 0.0000 3.2301 3.6861 -12.1464 1.4464 6 Cl :px -0.0000 -1.2594 -1.3516 3.7440 0.3731 7 Cl :px -0.0000 -0.9426 -1.6939 4.8090 -0.3628 8 Cl :dxz 0.0000 0.2132 0.1637 -0.1356 -1.3468 9 Cl :dxz -0.0000 -1.4326 0.3893 0.1831 -0.9339 10 Cl :fxxx -0.2041 -0.2780 -0.4240 0.9977 -0.1152 11 Cl :fxyy 0.6124 -0.2780 -0.4240 0.9977 -0.1152 12 Cl :fxzz -0.0000 0.8086 -0.2925 1.1142 0.8559 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0002 -0.0152 -0.0120 0.0162 -0.0209 0.0072 -0.1788 2 H :py 0.0000 -0.0313 -0.1390 -0.4423 2.5457 -0.2300 0.0393 3 H :dyz 0.0002 -0.0053 -0.0319 -0.0156 0.2123 0.0422 0.0143 4 Cl :py 1.0060 0.0148 -1.2292 0.3131 -0.7719 3.9778 -0.2191 5 Cl :py 0.0212 -0.9295 -4.8412 1.1871 -2.8093 12.6058 -0.6717 6 Cl :py -0.0083 -0.0162 1.7390 -0.4161 0.8726 -6.1269 0.3414 7 Cl :py -0.0099 -0.0321 3.3350 -0.4769 0.5699 -5.5071 0.2786 8 Cl :dyz -0.0008 0.0115 0.0093 0.1735 0.1585 0.0600 1.1370 9 Cl :dyz 0.0004 0.0090 -0.0232 0.5989 1.6574 -0.1899 -0.8728 10 Cl :fxxy -0.0017 -0.0008 0.1942 -0.0400 0.0588 -0.7109 0.0773 11 Cl :fyyy -0.0017 -0.0008 0.1942 -0.0400 0.0588 -0.7109 0.0773 12 Cl :fyzz -0.0015 -0.0043 0.2109 -0.0316 -0.0902 -0.7745 -0.0787 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.0601 -0.8410 -0.5755 -1.4629 2 H :py -0.0000 -1.9595 1.1906 0.5088 -1.5510 3 H :dyz 0.0000 -0.3700 0.9179 0.1614 -1.8054 4 Cl :py 0.0000 0.9879 0.8552 -2.9742 0.2958 5 Cl :py 0.0000 3.2301 3.6861 -12.1464 1.4464 6 Cl :py -0.0000 -1.2594 -1.3516 3.7440 0.3731 7 Cl :py -0.0000 -0.9426 -1.6939 4.8090 -0.3628 8 Cl :dyz 0.0000 0.2132 0.1637 -0.1356 -1.3468 9 Cl :dyz -0.0000 -1.4326 0.3893 0.1831 -0.9339 10 Cl :fxxy 0.6124 -0.2780 -0.4240 0.9977 -0.1152 11 Cl :fyyy -0.2041 -0.2780 -0.4240 0.9977 -0.1152 12 Cl :fyzz -0.0000 0.8086 -0.2925 1.1142 0.8559 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0069 -0.0855 -0.1162 1.2422 2 Cl :dxy 0.1644 -1.2126 0.1800 -0.2192 3 Cl :dxy 0.8952 0.8814 -0.0780 -0.2334 4 Cl :fxyz -0.0159 0.0831 0.9277 0.7322 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 09:07:46 2020 Host name : nazare094.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 : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.0780776056638501 Iter. 1: Coupled cluster CC2 energy : -460.0780649074991402 Iter. 2: Coupled cluster CC2 energy : -460.0788246627947160 Iter. 3: Coupled cluster CC2 energy : -460.0788463875578600 Iter. 4: Coupled cluster CC2 energy : -460.0788241286190896 Iter. 5: Coupled cluster CC2 energy : -460.0788260398099396 Iter. 6: Coupled cluster CC2 energy : -460.0788262642350901 Iter. 7: Coupled cluster CC2 energy : -460.0788262112832285 Iter. 8: Coupled cluster CC2 energy : -460.0788262065292429 CC2 energy converged to within 0.10D-07 is -460.078826206529 Final 2-norm of the CC vector function: 4.35262559D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8315127071 Total MP2 energy: -460.0780776057 Total CC2 energy: -460.0788262065 +--------------------------------------------+ ! 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: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.116 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5780490644 15.7295151823 2 0.6172557474 16.7963832981 3 0.6608596000 17.9829044842 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.500777142175536 @@ 1 2 -459.461570459136283 @@ 1 3 -459.417966606536652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2344 % Double Excitation Contribution : 3.7656 % ||T1||/||T2|| : 5.0553 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 | 85 | | 0.968339 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.065541 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.039725 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.059612 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.043779 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.039725 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.059612 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.043779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196198 Printed all double excitations greater than 0.038810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9864 % Double Excitation Contribution : 2.0136 % ||T1||/||T2|| : 6.9758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.696513 | | 3 3 | 1 2 | 136 | | 0.696513 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.042117 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.042117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2541 % Double Excitation Contribution : 2.7459 % ||T1||/||T2|| : 5.9513 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 | 86 | | 0.719800 | | 2 2 | 1 2 | 116 | | -0.389667 | | 2 2 | 2 2 | 117 | | -0.253167 | | 3 3 | 1 2 | 136 | | -0.389667 | | 3 3 | 2 2 | 137 | | -0.253167 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.034759 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.036807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.033142 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.116 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5542098065 15.0808159787 2 0.5788829107 15.7522052963 3 0.5911246539 16.0853200741 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.524616399987167 @@ 1 2 -459.499943295805394 @@ 1 3 -459.487701552598480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2801 % Double Excitation Contribution (+/-): 0.2110 % / 0.5089 % ||T1||/||T2|| : 11.7434 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 | 85 | | 0.710183 | | 1 1 | 2 5 | 86 | | -0.258892 | | 2 2 | 1 2 | 116 | | -0.418618 | | 3 3 | 1 2 | 136 | | -0.418618 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.018901 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.020790 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.020790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1370 % Double Excitation Contribution (+/-): 0.2574 % / 0.6056 % ||T1||/||T2|| : 10.7180 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 | 85 | | 0.637565 | | 2 2 | 1 2 | 116 | | 0.513517 | | 3 3 | 1 2 | 136 | | 0.513517 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.019698 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.019698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4907 % Double Excitation Contribution (+/-): 0.1433 % / 0.3660 % ||T1||/||T2|| : 13.9768 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 | 86 | | 0.374816 | | 1 1 | 3 5 | 87 | | 0.286335 | | 2 2 | 1 2 | 116 | | -0.212713 | | 2 2 | 2 2 | 117 | | 0.566892 | | 3 3 | 1 2 | 136 | | -0.212713 | | 3 3 | 2 2 | 137 | | 0.566892 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.004518 | | 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | 0.003066 | | 1 1 1 1 | 5 2 5 4 | 89 65 | (-) 3981 | 0.004075 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.002963 | | 1 1 1 1 | 5 3 5 4 | 89 66 | (-) 3982 | 0.003129 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.004897 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.007168 | | 1 1 1 1 | 5 2 5 5 | 89 86 | (-) 4002 | -0.002997 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.004711 | | 1 1 1 1 | 8 3 5 5 | 92 87 | (-) 4273 | -0.002941 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006514 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.010124 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.004605 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | 0.005707 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (+) 6853 | -0.004386 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (-) 6854 | 0.005885 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.005478 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.004425 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.008764 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.007189 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005476 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.005188 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (+) 7467 | 0.002858 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.003145 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | 0.002893 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004132 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004739 | | 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | 0.003893 | | 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | -0.003159 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.002993 | | 2 1 2 1 | 3 5 2 5 | 118 89 | (+) 6992 | 0.003876 | | 2 1 2 1 | 3 5 2 5 | 118 89 | (-) 6992 | -0.004176 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.003557 | | 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | 0.004696 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.005294 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | 0.003482 | | 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | -0.003637 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006514 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.010124 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.004605 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | 0.005707 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (+) 9383 | 0.004386 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (-) 9384 | 0.005885 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.005478 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.004425 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.008764 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.007189 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005476 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.005188 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (+) 10097 | 0.002858 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.003145 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | 0.002893 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004132 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004739 | | 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | 0.003893 | | 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | -0.003159 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.002993 | | 3 1 3 1 | 3 5 2 5 | 138 89 | (+) 9542 | 0.003876 | | 3 1 3 1 | 3 5 2 5 | 138 89 | (-) 9542 | -0.004176 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.003557 | | 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | 0.004696 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.005294 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | 0.003482 | | 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | -0.003637 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | -0.007462 | | 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | -0.003320 | | 2 2 2 2 | 3 2 2 2 | 118 117 | (-) 7020 | -0.002883 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.008864 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | -0.005307 | | 3 2 3 2 | 4 1 2 2 | 139 116 | (-) 9707 | -0.002857 | | 3 2 3 2 | 5 1 2 2 | 140 116 | (+) 9846 | -0.003507 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | 0.005307 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006664 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (-) 9570 | -0.003115 | | 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | 0.003680 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006664 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (-) 9434 | 0.003115 | | 3 2 3 2 | 1 4 2 2 | 136 119 | (-) 9299 | 0.002857 | | 3 2 3 2 | 1 5 2 2 | 136 120 | (+) 9300 | -0.003507 | | 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | 0.003680 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | -0.007462 | | 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | -0.003320 | | 3 3 3 3 | 3 2 2 2 | 138 137 | (-) 9590 | -0.002883 | | 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | -0.004145 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004312 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.002939 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.003846 | | 1 2 2 1 | 2 1 2 4 | 73 31 | (-) 13244 | 0.002976 | | 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | -0.003179 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.006575 | | 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | -0.003271 | | 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | 0.010522 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.005207 | | 1 2 2 1 | 4 2 2 5 | 75 42 | (-) 13402 | -0.005599 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.002911 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.003873 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | 0.006165 | | 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | 0.003179 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004386 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.010522 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.005599 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.006165 | | 4 2 3 1 | 1 3 2 5 | 97 43 | (+) 15284 | -0.002993 | | 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | -0.003680 | | 1 1 2 2 | 11 4 2 2 | 82 75 | (-) 13981 | 0.002962 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.003680 | | 4 1 3 2 | 1 4 2 2 | 97 75 | (+) 15316 | -0.002926 | | 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | -0.008305 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008305 | | 4 4 3 3 | 3 1 2 2 | 99 97 | (-) 15533 | -0.002962 | | 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | -0.004145 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004312 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.002939 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.003846 | | 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | 0.003179 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004386 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.010522 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.005599 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.006165 | | 4 3 2 1 | 1 3 2 5 | 55 43 | (+) 17163 | -0.002993 | | 1 3 3 1 | 2 1 2 4 | 81 31 | (-) 18906 | 0.002976 | | 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | 0.003179 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.006575 | | 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | -0.003271 | | 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | -0.010522 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.005207 | | 1 3 3 1 | 4 2 2 5 | 83 42 | (-) 19080 | 0.005599 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.002911 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.003873 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | -0.006165 | | 4 4 2 2 | 3 1 2 2 | 57 55 | (-) 17286 | -0.002962 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.003680 | | 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | 0.003680 | | 1 1 3 3 | 11 4 2 2 | 90 83 | (-) 19723 | 0.002962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.002855 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3913354022 10.6487779849 2 0.4907752851 13.3546748437 3 0.5930992856 16.1390525347 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.687490804305241 @@ 2 2 -459.588050921427453 @@ 2 3 -459.485726920944785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2089 % Double Excitation Contribution : 2.7911 % ||T1||/||T2|| : 5.9015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.976657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.073226 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.057023 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.038511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197189 Printed all double excitations greater than 0.033413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7761 % Double Excitation Contribution : 2.2239 % ||T1||/||T2|| : 6.6307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.926409 | | 1 2 | 3 2 | 74 | | 0.267508 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.032633 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.044943 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.032843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2825 % Double Excitation Contribution : 2.7175 % ||T1||/||T2|| : 5.9831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.289291 | | 1 2 | 3 2 | 74 | | 0.930927 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.062843 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.042102 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.034014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032970 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3803317642 10.3493537620 2 0.4470535260 12.1649452589 3 0.5767300036 15.6936217144 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.698494442361948 @@ 2 2 -459.631772680510551 @@ 2 3 -459.502096202891892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1453 % Double Excitation Contribution (+/-): 0.2365 % / 0.6182 % ||T1||/||T2|| : 10.7705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.976527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.031284 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.022808 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.027975 | | 1 1 2 1 | 11 20 2 5 | 82 104 | (-) 10382 | 0.018721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4744 % Double Excitation Contribution (+/-): 0.1229 % / 0.4027 % ||T1||/||T2|| : 13.7577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.890380 | | 1 2 | 3 2 | 74 | | 0.370384 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.017794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2356 % Double Excitation Contribution (+/-): 0.1957 % / 0.5688 % ||T1||/||T2|| : 11.3936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.386302 | | 1 2 | 3 2 | 74 | | 0.902988 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.020879 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.020605 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.017774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017487 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 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 0.3913354022 10.6487779849 2 0.4907752851 13.3546748437 3 0.5930992856 16.1390525347 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.687490804305298 @@ 3 2 -459.588050921427453 @@ 3 3 -459.485726920944785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2089 % Double Excitation Contribution : 2.7911 % ||T1||/||T2|| : 5.9015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.976657 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.038511 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.057023 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.073226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197189 Printed all double excitations greater than 0.033413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7761 % Double Excitation Contribution : 2.2239 % ||T1||/||T2|| : 6.6307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.926409 | | 1 3 | 3 2 | 82 | | 0.267508 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.032843 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.044943 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.032633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2825 % Double Excitation Contribution : 2.7175 % ||T1||/||T2|| : 5.9831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.289291 | | 1 3 | 3 2 | 82 | | 0.930927 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.034014 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.042102 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.062843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032970 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 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 0.3803317642 10.3493537620 2 0.4470535260 12.1649452589 3 0.5767300036 15.6936217144 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.698494442361948 @@ 3 2 -459.631772680510551 @@ 3 3 -459.502096202891892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1453 % Double Excitation Contribution (+/-): 0.2365 % / 0.6182 % ||T1||/||T2|| : 10.7705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.976527 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | (-) 11542 | 0.018721 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.027975 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.031284 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.022808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4744 % Double Excitation Contribution (+/-): 0.1229 % / 0.4027 % ||T1||/||T2|| : 13.7577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.890380 | | 1 3 | 3 2 | 82 | | 0.370384 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.017794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2356 % Double Excitation Contribution (+/-): 0.1957 % / 0.5688 % ||T1||/||T2|| : 11.3936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.386302 | | 1 3 | 3 2 | 82 | | 0.902988 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.017774 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.020605 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.020879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017487 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6172558826 16.7963869768 2 0.6200462115 16.8723156882 3 0.6683665471 18.1871789049 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.461570323948990 @@ 4 2 -459.458779995059103 @@ 4 3 -459.410459659479102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5658 % Double Excitation Contribution : 2.4342 % ||T1||/||T2|| : 6.3310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.695023 | | 3 2 | 1 2 | 31 | | 0.695012 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044738 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.039311 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044738 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.039311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197551 Printed all double excitations greater than 0.031204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6924 % Double Excitation Contribution : 2.3076 % ||T1||/||T2|| : 6.5065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.692651 | | 3 2 | 1 2 | 31 | | -0.692650 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.036614 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.036615 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.036615 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.036615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197679 Printed all double excitations greater than 0.030382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9401 % Double Excitation Contribution : 2.0599 % ||T1||/||T2|| : 6.8953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.693922 | | 3 2 | 2 2 | 32 | | 0.693926 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.008820 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.008820 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010495 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010496 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.011627 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.006726 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.027193 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.010422 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.006995 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.027193 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.006995 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.010993 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.009816 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | -0.018978 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.015521 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.018978 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.015521 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.027194 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.018977 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.006995 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.015521 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.011626 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.010993 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.006726 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.009814 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.027193 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | -0.018978 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.010422 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.006995 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.015521 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.009237 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.012971 | | 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | -0.007281 | | 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | 0.007281 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.009235 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.009235 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.009236 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.012971 | | 1 1 3 2 | 3 12 2 2 | 82 83 | 8282 | -0.007281 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.012971 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.012971 | | 1 1 3 2 | 17 19 1 2 | 75 90 | 8975 | 0.007281 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.015007 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.015007 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.010123 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.006163 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.012346 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.013125 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008689 | | 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | -0.006406 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.010566 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.011571 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.008954 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.006090 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.010652 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.011572 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.007344 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.008954 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.019232 | | 3 1 2 1 | 6 21 2 4 | 36 84 | 15016 | -0.006013 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.009478 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.006992 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.012346 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.006119 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.007106 | | 3 1 2 1 | 9 5 1 5 | 29 89 | 15309 | 0.005763 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.015008 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.011572 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.008954 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.006090 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.007921 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.014589 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.011419 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.012346 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.007064 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.009764 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009830 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.011149 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.012346 | | 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | 0.006861 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.006087 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.010652 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.007920 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.015007 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.010123 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.006088 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011571 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.007344 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.008954 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.006163 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.012346 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.009764 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009830 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.011149 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.012346 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.010566 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.014588 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.011419 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.012346 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.007064 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.019231 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.009478 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.006991 | | 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | -0.006861 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.013125 | | 2 3 3 3 | 6 7 2 1 | 56 132 | 17916 | 0.006013 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008689 | | 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | 0.006406 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.012346 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.006119 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.007106 | | 2 3 3 3 | 9 2 1 2 | 49 137 | 18209 | -0.005763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197929 Printed all double excitations greater than 0.005741 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5978657759 16.2687553328 2 0.6218462984 16.9212985466 3 0.6356961848 17.2981731243 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.480960430672212 @@ 4 2 -459.456979908080825 @@ 4 3 -459.443130021770060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3729 % Double Excitation Contribution (+/-): 0.1558 % / 0.4714 % ||T1||/||T2|| : 12.5880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.694073 | | 3 2 | 1 2 | 31 | | 0.694071 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.016739 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.016739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2728 % Double Excitation Contribution (+/-): 0.1582 % / 0.5690 % ||T1||/||T2|| : 11.6836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.699495 | | 3 2 | 1 2 | 31 | | -0.699491 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021288 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.017056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5335 % Double Excitation Contribution (+/-): 0.1055 % / 0.3610 % ||T1||/||T2|| : 14.6064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.691830 | | 3 2 | 2 2 | 32 | | 0.691850 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004422 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004423 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005221 | | 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | -0.002775 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005221 | | 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | 0.002775 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.005292 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.006604 | | 1 2 3 1 | 21 2 1 4 | 79 32 | (-) 3179 | -0.002892 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004533 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.012497 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.003330 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.003329 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.004564 | | 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | -0.002948 | | 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | -0.004495 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003444 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.003780 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.007907 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.006950 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004533 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.012497 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.003780 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.007907 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.003330 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.006950 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.005292 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.003330 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.006603 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.004564 | | 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | 0.002947 | | 3 1 1 2 | 2 16 4 2 | 32 87 | (-) 8632 | 0.002892 | | 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | 0.004495 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003444 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.002798 | | 1 1 3 2 | 21 5 1 1 | 79 55 | (-) 5479 | 0.003196 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.004778 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003490 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004654 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003490 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.004907 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.002799 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.003579 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.005759 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.004906 | | 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.002883 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | 0.006315 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | -0.003615 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004653 | | 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.002883 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | -0.006089 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | 0.006315 | | 1 1 3 2 | 18 16 2 2 | 97 87 | (-) 8697 | -0.003195 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004235 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.003086 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | 0.003614 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003215 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.004778 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.005744 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.007383 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.004952 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | -0.002889 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005418 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006105 | | 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | -0.002844 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005974 | | 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003569 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004136 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.003313 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.003339 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.003158 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005563 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.003303 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.005671 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.003686 | | 3 1 2 1 | 7 14 1 4 | 27 77 | (+) 14587 | 0.003081 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | -0.003100 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.004426 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007755 | | 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | 0.002842 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004737 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.003478 | | 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.002958 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.003496 | | 3 1 2 1 | 9 5 1 5 | 29 89 | (-) 15309 | -0.002797 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.003101 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004722 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.004612 | | 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | 0.002933 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.003836 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.008237 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003821 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004151 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003921 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004671 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003585 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004664 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (+) 14729 | 0.003431 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.005357 | | 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.003105 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.003314 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.003339 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.003836 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.005744 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.007382 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.004951 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.003102 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.004612 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.003157 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005563 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.003303 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.005670 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.003686 | | 2 2 3 2 | 7 10 1 2 | 47 125 | (+) 17487 | 0.003081 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | 0.003099 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.004425 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004722 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | -0.002888 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006104 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003920 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004671 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003584 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004663 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (+) 17629 | 0.003431 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.005356 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | 0.002844 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004136 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.008236 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003820 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004150 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005418 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007755 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | -0.002933 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004737 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.003478 | | 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.003105 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005973 | | 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | 0.002842 | | 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003569 | | 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.002958 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.003496 | | 2 3 3 3 | 9 2 1 2 | 49 137 | (-) 18209 | -0.002797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199533 Printed all double excitations greater than 0.002732 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.0788262065292429 Iter. 1: Coupled cluster CCSD energy : -460.0922527922757013 Iter. 2: Coupled cluster CCSD energy : -460.0961528584064126 Iter. 3: Coupled cluster CCSD energy : -460.0960673121535933 Iter. 4: Coupled cluster CCSD energy : -460.0960621981275267 Iter. 5: Coupled cluster CCSD energy : -460.0960638922099406 Iter. 6: Coupled cluster CCSD energy : -460.0960638179782904 Iter. 7: Coupled cluster CCSD energy : -460.0960640583597296 Iter. 8: Coupled cluster CCSD energy : -460.0960640441896885 Iter. 9: Coupled cluster CCSD energy : -460.0960640414664340 CCSD energy converged to within 0.10D-07 is -460.096064041466 Final 2-norm of the CC vector function: 2.80600662D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8315127071 Total RSTAR energy: -460.0788262065 Total CCSD energy: -460.0960640415 +--------------------------------------------+ ! 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: 22660 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 0.5717986590 15.5594330011 2 0.6123199138 16.6620724333 3 0.6529023963 17.7663779571 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.524265382455440 @@ 1 2 -459.483744127685952 @@ 1 3 -459.443161645174143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5751 % Double Excitation Contribution : 5.4249 % ||T1||/||T2|| : 4.1754 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 | 85 | | 0.959798 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.073788 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.060331 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.055368 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.060331 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.055368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194500 Printed all double excitations greater than 0.046583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9070 % Double Excitation Contribution : 3.0930 % ||T1||/||T2|| : 5.5975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.692771 | | 3 3 | 1 2 | 136 | | 0.692771 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.052532 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.052532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3675 % Double Excitation Contribution : 4.6325 % ||T1||/||T2|| : 4.5372 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 | 86 | | 0.730334 | | 2 2 | 1 2 | 116 | | -0.360960 | | 2 2 | 2 2 | 117 | | -0.257319 | | 3 3 | 1 2 | 136 | | -0.360960 | | 3 3 | 2 2 | 137 | | -0.257319 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.046675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043047 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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 0.5505316001 14.9807268889 2 0.5748309710 15.6419464078 3 0.5873074068 15.9814474953 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.545532441407488 @@ 1 2 -459.521233070462586 @@ 1 3 -459.508756634683266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9365 % Double Excitation Contribution (+/-): 0.2336 % / 0.8300 % ||T1||/||T2|| : 9.6449 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 | 85 | | 0.761999 | | 1 1 | 2 5 | 86 | | -0.257270 | | 2 2 | 1 2 | 116 | | -0.368606 | | 3 3 | 1 2 | 136 | | -0.368606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.023504 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.023304 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.021963 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.023304 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.021963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9180 % Double Excitation Contribution (+/-): 0.2632 % / 0.8188 % ||T1||/||T2|| : 9.5615 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 | 85 | | 0.571524 | | 2 2 | 1 2 | 116 | | 0.540644 | | 3 3 | 1 2 | 136 | | 0.540644 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.023032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2481 % Double Excitation Contribution (+/-): 0.1554 % / 0.5965 % ||T1||/||T2|| : 11.4890 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 | 86 | | 0.401390 | | 1 1 | 3 5 | 87 | | 0.295209 | | 2 2 | 1 2 | 116 | | -0.234127 | | 2 2 | 2 2 | 117 | | 0.545298 | | 3 3 | 1 2 | 136 | | -0.234127 | | 3 3 | 2 2 | 137 | | 0.545298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.005756 | | 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | 0.004043 | | 1 1 1 1 | 5 2 5 4 | 89 65 | (-) 3981 | 0.005281 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004070 | | 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | -0.003631 | | 1 1 1 1 | 5 3 5 4 | 89 66 | (-) 3982 | 0.003849 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.005372 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.009480 | | 1 1 1 1 | 5 2 5 5 | 89 86 | (-) 4002 | -0.004063 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.005649 | | 1 1 1 1 | 8 3 5 5 | 92 87 | (-) 4273 | -0.003606 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006102 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.013279 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.004443 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | 0.007686 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (+) 6853 | -0.003966 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (-) 6854 | 0.007630 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.006609 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.005334 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.010490 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.010700 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005832 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.007052 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.004179 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | 0.003661 | | 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | -0.005681 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004318 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.005869 | | 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | 0.004631 | | 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | -0.003914 | | 2 1 2 1 | 6 4 2 5 | 121 88 | (-) 7348 | 0.003509 | | 2 1 2 1 | 3 5 2 5 | 118 89 | (+) 6992 | 0.004169 | | 2 1 2 1 | 3 5 2 5 | 118 89 | (-) 6992 | -0.004939 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.003780 | | 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | 0.005350 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.005591 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | 0.003629 | | 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | -0.003897 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006102 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.013279 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.004443 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | 0.007686 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (+) 9383 | 0.003966 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (-) 9384 | 0.007630 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.006609 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.005334 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.010490 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.010700 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005832 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.007052 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.004179 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | 0.003661 | | 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | -0.005681 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004318 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.005869 | | 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | 0.004631 | | 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | -0.003914 | | 3 1 3 1 | 6 4 2 5 | 141 88 | (-) 9958 | -0.003509 | | 3 1 3 1 | 3 5 2 5 | 138 89 | (+) 9542 | 0.004169 | | 3 1 3 1 | 3 5 2 5 | 138 89 | (-) 9542 | -0.004939 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.003780 | | 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | 0.005350 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.005591 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | 0.003629 | | 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | -0.003897 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | -0.009755 | | 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | -0.003674 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.011365 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | -0.005677 | | 3 2 3 2 | 5 1 2 2 | 140 116 | (+) 9846 | -0.003475 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | 0.005677 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006721 | | 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | 0.003674 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006721 | | 3 2 3 2 | 1 5 2 2 | 136 120 | (+) 9300 | -0.003475 | | 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | 0.003674 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | -0.009755 | | 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | -0.003674 | | 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | -0.004396 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004463 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.003535 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004669 | | 1 2 2 1 | 2 1 2 4 | 73 31 | (-) 13244 | 0.004133 | | 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | -0.004002 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.008951 | | 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | -0.003927 | | 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | 0.012841 | | 1 2 2 1 | 2 1 2 5 | 73 41 | (-) 13254 | -0.003653 | | 1 2 2 1 | 4 1 2 5 | 75 41 | (-) 13401 | 0.003481 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.008372 | | 1 2 2 1 | 4 2 2 5 | 75 42 | (-) 13402 | -0.007593 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004029 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.004663 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | 0.007388 | | 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | 0.004002 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.003966 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.012841 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | -0.003481 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.007593 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007388 | | 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | -0.006718 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.006718 | | 4 1 3 2 | 1 4 2 2 | 97 75 | (+) 15316 | -0.004204 | | 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | -0.008356 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008356 | | 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | -0.004396 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004463 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.003535 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004669 | | 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | 0.004002 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.003966 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.012841 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | -0.003481 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.007593 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007388 | | 1 3 3 1 | 2 1 2 4 | 81 31 | (-) 18906 | 0.004133 | | 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | 0.004002 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.008951 | | 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | -0.003927 | | 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | -0.012841 | | 1 3 3 1 | 2 1 2 5 | 81 41 | (-) 18916 | -0.003653 | | 1 3 3 1 | 4 1 2 5 | 83 41 | (-) 19079 | -0.003481 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.008372 | | 1 3 3 1 | 4 2 2 5 | 83 42 | (-) 19080 | 0.007593 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004029 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.004663 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | -0.007388 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.006718 | | 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | 0.006718 | | 3 4 2 1 | 6 1 2 5 | 36 17 | (-) 21332 | 0.003509 | | 2 4 3 1 | 6 1 2 5 | 56 17 | (-) 22242 | 0.003509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.003468 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3896773286 10.6036595067 2 0.4863737391 13.2349026831 3 0.5878643314 15.9966021856 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.706386712855817 @@ 2 2 -459.609690302409206 @@ 2 3 -459.508199710044948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4250 % Double Excitation Contribution : 3.5750 % ||T1||/||T2|| : 5.1934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.972032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.081690 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.058805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6503 % Double Excitation Contribution : 3.3497 % ||T1||/||T2|| : 5.3716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.918789 | | 1 2 | 3 2 | 74 | | 0.269917 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.037284 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.040374 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.056005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196622 Printed all double excitations greater than 0.036604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9701 % Double Excitation Contribution : 4.0299 % ||T1||/||T2|| : 4.8800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.291235 | | 1 2 | 3 2 | 74 | | 0.922534 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.077380 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.046955 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.040882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195929 Printed all double excitations greater than 0.040149 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.3787875811 10.3073344034 2 0.4440178867 12.0823413121 3 0.5726929181 15.5837670293 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.717276460360097 @@ 2 2 -459.652046154730044 @@ 2 3 -459.523371123345669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9729 % Double Excitation Contribution (+/-): 0.2224 % / 0.8047 % ||T1||/||T2|| : 9.8166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.974874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.035137 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.022254 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.029738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2630 % Double Excitation Contribution (+/-): 0.1242 % / 0.6128 % ||T1||/||T2|| : 11.6054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.888367 | | 1 2 | 3 2 | 74 | | 0.372549 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.022076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9605 % Double Excitation Contribution (+/-): 0.1932 % / 0.8463 % ||T1||/||T2|| : 9.7571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.387451 | | 1 2 | 3 2 | 74 | | 0.900764 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.025378 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.024064 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.022684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020391 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3896773286 10.6036595067 2 0.4863737391 13.2349026831 3 0.5878643314 15.9966021856 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.706386712855817 @@ 3 2 -459.609690302409206 @@ 3 3 -459.508199710044948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4250 % Double Excitation Contribution : 3.5750 % ||T1||/||T2|| : 5.1934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.972032 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.058805 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.081690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6503 % Double Excitation Contribution : 3.3497 % ||T1||/||T2|| : 5.3716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.918789 | | 1 3 | 3 2 | 82 | | 0.269917 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.056005 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.037284 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.040374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196622 Printed all double excitations greater than 0.036604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9701 % Double Excitation Contribution : 4.0299 % ||T1||/||T2|| : 4.8800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.291235 | | 1 3 | 3 2 | 82 | | 0.922534 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.040882 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.046955 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.077380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195929 Printed all double excitations greater than 0.040149 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.3787875811 10.3073344034 2 0.4440178867 12.0823413121 3 0.5726929181 15.5837670293 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.717276460360097 @@ 3 2 -459.652046154730044 @@ 3 3 -459.523371123345669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9729 % Double Excitation Contribution (+/-): 0.2224 % / 0.8047 % ||T1||/||T2|| : 9.8166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.974874 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.029738 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.035137 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.022254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2630 % Double Excitation Contribution (+/-): 0.1242 % / 0.6128 % ||T1||/||T2|| : 11.6054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.888367 | | 1 3 | 3 2 | 82 | | 0.372549 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.022076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9605 % Double Excitation Contribution (+/-): 0.1932 % / 0.8463 % ||T1||/||T2|| : 9.7571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.387451 | | 1 3 | 3 2 | 82 | | 0.900764 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.022684 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.024064 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.025378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020391 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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 0.6123198195 16.6620698671 2 0.6148310032 16.7304026536 3 0.6609620042 17.9856910449 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.483744221992879 @@ 4 2 -459.481233038216999 @@ 4 3 -459.435102037251056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2550 % Double Excitation Contribution : 3.7450 % ||T1||/||T2|| : 5.0697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.690436 | | 3 2 | 1 2 | 31 | | 0.690436 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.057399 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047311 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.057399 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196219 Printed all double excitations greater than 0.038704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4353 % Double Excitation Contribution : 3.5647 % ||T1||/||T2|| : 5.2012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687704 | | 3 2 | 1 2 | 31 | | -0.687704 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044422 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.044422 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044422 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.044422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5721 % Double Excitation Contribution : 3.4279 % ||T1||/||T2|| : 5.3078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.688701 | | 3 2 | 2 2 | 32 | | 0.688701 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009631 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009631 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.009785 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.009785 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.014724 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.008629 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.034043 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.014248 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009537 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.034043 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009537 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.015295 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.012223 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | -0.026038 | | 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.007832 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.019187 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.026038 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019187 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.034043 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.026038 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009537 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019187 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.014724 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.015295 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.008629 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.012223 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.034043 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | -0.026038 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.014248 | | 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.007832 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009537 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.019187 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.008646 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.014050 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.015714 | | 1 1 3 2 | 17 10 1 2 | 75 81 | 8075 | -0.008646 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.008646 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.014050 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.014050 | | 1 1 3 2 | 15 12 1 2 | 73 83 | 8273 | -0.008646 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.014050 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.015714 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.015714 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.015714 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.022789 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.022789 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.014140 | | 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | 0.007544 | | 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | 0.007489 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017867 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.012664 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008443 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011885 | | 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | -0.007544 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.019811 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012124 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.016774 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.008637 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.019811 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010754 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.012124 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.021893 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010246 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007431 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017867 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.007731 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.022789 | | 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | 0.007544 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.019811 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012124 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.012424 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.022731 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.016718 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017867 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010515 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.011163 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010348 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.012691 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017867 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.016774 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.012424 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.022789 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.014140 | | 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | 0.007544 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.008637 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.019811 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010754 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.012124 | | 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | -0.007489 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017867 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.011163 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010348 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.012691 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017867 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011885 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.022732 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.016718 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017867 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010515 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.021893 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010246 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007431 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.012664 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008443 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017867 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.007731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.007406 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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 0.5947312869 16.1834615485 2 0.6160463773 16.7634746648 3 0.6314740614 17.1832833044 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.501332754603425 @@ 4 2 -459.480017664131424 @@ 4 3 -459.464589980030041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1373 % Double Excitation Contribution (+/-): 0.1489 % / 0.7138 % ||T1||/||T2|| : 10.7200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.692734 | | 3 2 | 1 2 | 31 | | 0.692734 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.020515 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.020515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9203 % Double Excitation Contribution (+/-): 0.1601 % / 0.9196 % ||T1||/||T2|| : 9.5717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.698704 | | 3 2 | 1 2 | 31 | | -0.698704 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.027140 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.027140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2923 % Double Excitation Contribution (+/-): 0.1094 % / 0.5983 % ||T1||/||T2|| : 11.8448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.690947 | | 3 2 | 2 2 | 32 | | 0.690946 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.017002 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.017002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016825 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.0960640414664340 Iter. 1: Coupled cluster CC3 energy : -460.1036424016253363 Iter. 2: Coupled cluster CC3 energy : -460.1040027644914403 Iter. 3: Coupled cluster CC3 energy : -460.1040948883177180 Iter. 4: Coupled cluster CC3 energy : -460.1040966812993247 Iter. 5: Coupled cluster CC3 energy : -460.1040954604403055 Iter. 6: Coupled cluster CC3 energy : -460.1040956474822679 Iter. 7: Coupled cluster CC3 energy : -460.1040956782784974 Iter. 8: Coupled cluster CC3 energy : -460.1040956717458243 CC3 energy converged to within 0.10D-07 is -460.104095671746 Final 2-norm of the CC vector function: 3.30563147D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8315127071 Total RSTAR energy: -460.0960640415 Total CC3 energy: -460.1040956717 +--------------------------------------------+ ! 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: 22660 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= 0.652902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5691057736 15.4861558627 2 0.6104070137 16.6100197741 3 0.6510699833 17.7165154629 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.534989898104300 @@ 1 2 -459.493688658051099 @@ 1 3 -459.453025688453693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2237 % Double Excitation Contribution : 6.7763 % ||T1||/||T2|| : 3.7091 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 | 85 | | 0.952853 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.082848 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.071035 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.063335 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.071035 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.063335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193105 Printed all double excitations greater than 0.052063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4133 % Double Excitation Contribution : 3.5867 % ||T1||/||T2|| : 5.1847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.691225 | | 3 3 | 1 2 | 136 | | 0.691225 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056935 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196381 Printed all double excitations greater than 0.037877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5296 % Double Excitation Contribution : 5.4704 % ||T1||/||T2|| : 4.1569 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 | 86 | | 0.717405 | | 2 2 | 1 2 | 116 | | -0.376037 | | 2 2 | 2 2 | 117 | | -0.248432 | | 3 3 | 1 2 | 136 | | -0.376037 | | 3 3 | 2 2 | 137 | | -0.248432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.051243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194453 Printed all double excitations greater than 0.046778 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= 0.651070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569106 15.486169 2 0.610408 16.610054 3 0.651071 17.716548 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.453024486786830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2237 % Double Excitation Contribution : 6.7763 % ||T1||/||T2|| : 3.7091 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 | 85 | | 0.952853 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.082848 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.071034 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.063335 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.071034 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.063335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193105 Printed all double excitations greater than 0.052063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4133 % Double Excitation Contribution : 3.5867 % ||T1||/||T2|| : 5.1847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.691225 | | 3 3 | 1 2 | 136 | | 0.691225 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056935 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196381 Printed all double excitations greater than 0.037877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5296 % Double Excitation Contribution : 5.4704 % ||T1||/||T2|| : 4.1569 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 | 86 | | 0.717405 | | 2 2 | 1 2 | 116 | | -0.376037 | | 2 2 | 2 2 | 117 | | -0.248432 | | 3 3 | 1 2 | 136 | | -0.376037 | | 3 3 | 2 2 | 137 | | -0.248432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.051243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194453 Printed all double excitations greater than 0.046778 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= 0.610408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569151 15.487387 2 0.610458 16.611412 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.493637509881808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2463 % Double Excitation Contribution : 6.7537 % ||T1||/||T2|| : 3.7157 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 | 85 | | 0.952974 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.082698 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.070822 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.063209 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.070822 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.063209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193128 Printed all double excitations greater than 0.051976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4201 % Double Excitation Contribution : 3.5799 % ||T1||/||T2|| : 5.1898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.691250 | | 3 3 | 1 2 | 136 | | 0.691250 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056866 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196387 Printed all double excitations greater than 0.037841 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.569151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569195 15.488574 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.534901040419413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2694 % Double Excitation Contribution : 6.7306 % ||T1||/||T2|| : 3.7226 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 | 85 | | 0.953092 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.082560 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.070633 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.063082 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.070633 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.063082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193152 Printed all double excitations greater than 0.051887 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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= 0.587307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5492238646 14.9451415960 2 0.5735476848 15.6070264142 3 0.5869148258 15.9707648227 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.554871807177960 @@ 1 2 -459.530547986931708 @@ 1 3 -459.517180845969904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6640 % Double Excitation Contribution (+/-): 0.2915 % / 1.0445 % ||T1||/||T2|| : 8.5936 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 | 85 | | 0.778182 | | 1 1 | 2 5 | 86 | | -0.252906 | | 2 2 | 1 2 | 116 | | -0.352764 | | 3 3 | 1 2 | 136 | | -0.352764 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.027062 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.028001 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.025536 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.028001 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.025536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7265 % Double Excitation Contribution (+/-): 0.3170 % / 0.9564 % ||T1||/||T2|| : 8.8049 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 | 85 | | 0.541574 | | 2 2 | 1 2 | 116 | | 0.557046 | | 3 3 | 1 2 | 136 | | 0.557046 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.026846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1482 % Double Excitation Contribution (+/-): 0.1737 % / 0.6781 % ||T1||/||T2|| : 10.7889 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 | 86 | | 0.412510 | | 1 1 | 3 5 | 87 | | 0.297336 | | 2 2 | 1 2 | 116 | | -0.231588 | | 2 2 | 2 2 | 117 | | 0.541337 | | 3 3 | 1 2 | 136 | | -0.231588 | | 3 3 | 2 2 | 137 | | 0.541337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.006282 | | 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | 0.004432 | | 1 1 1 1 | 5 2 5 4 | 89 65 | (-) 3981 | 0.005801 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004230 | | 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | -0.003810 | | 1 1 1 1 | 5 3 5 4 | 89 66 | (-) 3982 | 0.004149 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.005920 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.010482 | | 1 1 1 1 | 5 2 5 5 | 89 86 | (-) 4002 | -0.004478 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.005967 | | 1 1 1 1 | 8 3 5 5 | 92 87 | (-) 4273 | -0.003770 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006650 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.014482 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.004793 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | 0.008303 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (+) 6853 | -0.004184 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (-) 6854 | 0.008192 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.007536 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.005996 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.012030 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.011931 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.006338 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.007403 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.004229 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | 0.004066 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.003717 | | 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | -0.006271 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004604 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.006167 | | 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | 0.004832 | | 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | -0.003936 | | 2 1 2 1 | 3 5 2 5 | 118 89 | (+) 6992 | 0.004390 | | 2 1 2 1 | 3 5 2 5 | 118 89 | (-) 6992 | -0.005178 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004031 | | 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | 0.005721 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.005929 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | 0.003951 | | 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | -0.004035 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006650 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.014482 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.004793 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | 0.008303 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (+) 9383 | 0.004184 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (-) 9384 | 0.008192 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.007536 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.005996 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.012030 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.011931 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.006338 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.007403 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.004229 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | 0.004066 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.003717 | | 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | -0.006271 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004604 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.006167 | | 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | 0.004832 | | 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | -0.003936 | | 3 1 3 1 | 3 5 2 5 | 138 89 | (+) 9542 | 0.004390 | | 3 1 3 1 | 3 5 2 5 | 138 89 | (-) 9542 | -0.005178 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004031 | | 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | 0.005721 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.005929 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | 0.003951 | | 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | -0.004035 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | -0.010449 | | 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | -0.003744 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.012672 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | -0.006277 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | 0.006277 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.007107 | | 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | 0.003724 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.007107 | | 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | 0.003724 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | -0.010449 | | 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | -0.003744 | | 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | -0.004503 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004600 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004838 | | 1 2 2 1 | 2 1 2 4 | 73 31 | (-) 13244 | 0.004325 | | 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | -0.004187 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009611 | | 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | -0.004274 | | 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | 0.013522 | | 1 2 2 1 | 2 1 2 5 | 73 41 | (-) 13254 | -0.004106 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.009331 | | 1 2 2 1 | 4 2 2 5 | 75 42 | (-) 13402 | -0.008044 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004262 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.004763 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | 0.007439 | | 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | 0.004187 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004184 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.013522 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.008044 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007439 | | 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | -0.007832 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.007832 | | 4 1 3 2 | 1 4 2 2 | 97 75 | (+) 15316 | -0.004713 | | 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | -0.008480 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008480 | | 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | -0.004503 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004600 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004838 | | 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | 0.004187 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004184 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.013522 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.008044 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007439 | | 1 3 3 1 | 2 1 2 4 | 81 31 | (-) 18906 | 0.004325 | | 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | 0.004187 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009611 | | 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | -0.004274 | | 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | -0.013522 | | 1 3 3 1 | 2 1 2 5 | 81 41 | (-) 18916 | -0.004106 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.009331 | | 1 3 3 1 | 4 2 2 5 | 83 42 | (-) 19080 | 0.008044 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004262 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.004763 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | -0.007439 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.007832 | | 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | 0.007832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.003692 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= 0.586915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549224 14.945134 2 0.573547 15.607021 3 0.586915 15.970767 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.517180764080138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6640 % Double Excitation Contribution (+/-): 0.2915 % / 1.0445 % ||T1||/||T2|| : 8.5935 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 | 85 | | 0.778190 | | 1 1 | 2 5 | 86 | | -0.252905 | | 2 2 | 1 2 | 116 | | -0.352757 | | 3 3 | 1 2 | 136 | | -0.352757 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.027062 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.028001 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.025536 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.028001 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.025536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7266 % Double Excitation Contribution (+/-): 0.3170 % / 0.9564 % ||T1||/||T2|| : 8.8050 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 | 85 | | 0.541565 | | 2 2 | 1 2 | 116 | | 0.557050 | | 3 3 | 1 2 | 136 | | 0.557050 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.026846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1482 % Double Excitation Contribution (+/-): 0.1737 % / 0.6781 % ||T1||/||T2|| : 10.7889 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 | 86 | | 0.412511 | | 1 1 | 3 5 | 87 | | 0.297336 | | 2 2 | 1 2 | 116 | | -0.231587 | | 2 2 | 2 2 | 117 | | 0.541337 | | 3 3 | 1 2 | 136 | | -0.231587 | | 3 3 | 2 2 | 137 | | 0.541337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.006282 | | 1 1 1 1 | 3 2 5 4 | 87 65 | (-) 3806 | 0.004432 | | 1 1 1 1 | 5 2 5 4 | 89 65 | (-) 3981 | 0.005801 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004230 | | 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | -0.003810 | | 1 1 1 1 | 5 3 5 4 | 89 66 | (-) 3982 | 0.004149 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.005920 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.010482 | | 1 1 1 1 | 5 2 5 5 | 89 86 | (-) 4002 | -0.004478 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | -0.005967 | | 1 1 1 1 | 8 3 5 5 | 92 87 | (-) 4273 | -0.003770 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006650 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.014482 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.004793 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | 0.008303 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (+) 6853 | -0.004184 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (-) 6854 | 0.008192 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.007536 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.005996 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.012030 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.011931 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.006338 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.007403 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.004229 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | 0.004066 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.003717 | | 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | -0.006271 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.004604 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.006167 | | 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | 0.004832 | | 2 1 2 1 | 7 3 2 5 | 122 87 | (-) 7468 | -0.003936 | | 2 1 2 1 | 3 5 2 5 | 118 89 | (+) 6992 | 0.004390 | | 2 1 2 1 | 3 5 2 5 | 118 89 | (-) 6992 | -0.005178 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004031 | | 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | 0.005721 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | 0.005929 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | 0.003951 | | 2 1 2 1 | 2 12 2 5 | 117 96 | (+) 6882 | -0.004035 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006650 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.014482 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.004793 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | 0.008303 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (+) 9383 | 0.004184 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (-) 9384 | 0.008192 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.007536 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.005996 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.012030 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.011931 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.006338 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.007403 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.004229 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | 0.004066 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.003717 | | 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | -0.006271 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.004604 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.006167 | | 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | 0.004832 | | 3 1 3 1 | 7 3 2 5 | 142 87 | (-) 10098 | -0.003936 | | 3 1 3 1 | 3 5 2 5 | 138 89 | (+) 9542 | 0.004390 | | 3 1 3 1 | 3 5 2 5 | 138 89 | (-) 9542 | -0.005178 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004031 | | 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | 0.005721 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | 0.005929 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | 0.003951 | | 3 1 3 1 | 2 12 2 5 | 137 96 | (+) 9412 | -0.004035 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | -0.010449 | | 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | -0.003744 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.012672 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | -0.006277 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | 0.006277 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.007107 | | 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | 0.003724 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.007107 | | 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | 0.003724 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | -0.010449 | | 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | -0.003744 | | 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | -0.004503 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004600 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004838 | | 1 2 2 1 | 2 1 2 4 | 73 31 | (-) 13244 | 0.004325 | | 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | -0.004187 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009611 | | 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | -0.004274 | | 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | 0.013522 | | 1 2 2 1 | 2 1 2 5 | 73 41 | (-) 13254 | -0.004106 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.009331 | | 1 2 2 1 | 4 2 2 5 | 75 42 | (-) 13402 | -0.008044 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004262 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | 0.004763 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | 0.007439 | | 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | 0.004187 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004184 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.013522 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.008044 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007439 | | 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | -0.007832 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.007832 | | 4 1 3 2 | 1 4 2 2 | 97 75 | (+) 15316 | -0.004713 | | 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | -0.008480 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008480 | | 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | -0.004503 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004600 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004838 | | 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | 0.004187 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004184 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.013522 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.008044 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007439 | | 1 3 3 1 | 2 1 2 4 | 81 31 | (-) 18906 | 0.004325 | | 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | 0.004187 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009611 | | 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | -0.004274 | | 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | -0.013522 | | 1 3 3 1 | 2 1 2 5 | 81 41 | (-) 18916 | -0.004106 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.009331 | | 1 3 3 1 | 4 2 2 5 | 83 42 | (-) 19080 | 0.008044 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004262 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | 0.004763 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | -0.007439 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.007832 | | 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | 0.007832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.003692 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= 0.573547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549214 14.944872 2 0.573540 15.606830 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.530555194301598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6634 % Double Excitation Contribution (+/-): 0.2915 % / 1.0450 % ||T1||/||T2|| : 8.5918 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 | 85 | | 0.778427 | | 1 1 | 2 5 | 86 | | -0.252875 | | 2 2 | 1 2 | 116 | | -0.352523 | | 3 3 | 1 2 | 136 | | -0.352523 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.027071 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.028010 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.025543 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.028010 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.025543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7271 % Double Excitation Contribution (+/-): 0.3170 % / 0.9559 % ||T1||/||T2|| : 8.8068 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 | 85 | | 0.541236 | | 2 2 | 1 2 | 116 | | 0.557192 | | 3 3 | 1 2 | 136 | | 0.557192 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.026853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022565 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.549247 14.945778 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.554848417710787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6664 % Double Excitation Contribution (+/-): 0.2908 % / 1.0428 % ||T1||/||T2|| : 8.6015 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 | 85 | | 0.778477 | | 1 1 | 2 5 | 86 | | -0.252860 | | 2 2 | 1 2 | 116 | | -0.352499 | | 3 3 | 1 2 | 136 | | -0.352499 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.027033 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.027953 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.025509 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.027953 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.025509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023096 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.587864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3876693161 10.5490187067 2 0.4849815309 13.1970187729 3 0.5857572792 15.9392663771 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.716426355650810 @@ 2 2 -459.619114140815157 @@ 2 3 -459.518338392583644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7452 % Double Excitation Contribution : 4.2548 % ||T1||/||T2|| : 4.7437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.091437 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.068700 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.042628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2539 % Double Excitation Contribution : 3.7461 % ||T1||/||T2|| : 5.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.917971 | | 1 2 | 3 2 | 74 | | 0.267234 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.039798 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.044691 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061396 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.040607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196218 Printed all double excitations greater than 0.038710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3076 % Double Excitation Contribution : 4.6924 % ||T1||/||T2|| : 4.5068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.287951 | | 1 2 | 3 2 | 74 | | 0.919929 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.084632 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.053103 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.045740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195251 Printed all double excitations greater than 0.043324 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= 0.585757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387670 10.549041 2 0.484983 13.197071 3 0.585759 15.939304 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.518337027648045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7452 % Double Excitation Contribution : 4.2548 % ||T1||/||T2|| : 4.7437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.091437 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.068700 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.042628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2539 % Double Excitation Contribution : 3.7461 % ||T1||/||T2|| : 5.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.917972 | | 1 2 | 3 2 | 74 | | 0.267232 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.039798 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.044692 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061396 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.040607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196218 Printed all double excitations greater than 0.038710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3076 % Double Excitation Contribution : 4.6924 % ||T1||/||T2|| : 4.5068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.287947 | | 1 2 | 3 2 | 74 | | 0.919930 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.084632 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.053103 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.045740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195251 Printed all double excitations greater than 0.043324 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= 0.484983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387764 10.551589 2 0.485093 13.200051 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= 0.485093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387764 10.551588 2 0.485093 13.200048 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.619002805081095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7725 % Double Excitation Contribution : 4.2275 % ||T1||/||T2|| : 4.7597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.091007 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.068259 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.042411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195727 Printed all double excitations greater than 0.041122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2665 % Double Excitation Contribution : 3.7335 % ||T1||/||T2|| : 5.0778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.918050 | | 1 2 | 3 2 | 74 | | 0.267220 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | -0.039730 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.044539 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061207 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.040413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038645 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387851 10.553970 Converged root to diff. -0.000088 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.716244404067368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7963 % Double Excitation Contribution : 4.2037 % ||T1||/||T2|| : 4.7737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.090633 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.067872 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.042226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195751 Printed all double excitations greater than 0.041006 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.572693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3772129960 10.2644877626 2 0.4434641841 12.0672742975 3 0.5711571210 15.5419758633 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.726882675764955 @@ 2 2 -459.660631487624585 @@ 2 3 -459.532938550764300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7655 % Double Excitation Contribution (+/-): 0.2760 % / 0.9585 % ||T1||/||T2|| : 8.9446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.973993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039484 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026456 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1756 % Double Excitation Contribution (+/-): 0.1403 % / 0.6840 % ||T1||/||T2|| : 10.9684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.889636 | | 1 2 | 3 2 | 74 | | 0.369535 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.024352 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.018530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7714 % Double Excitation Contribution (+/-): 0.2346 % / 0.9940 % ||T1||/||T2|| : 8.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.385381 | | 1 2 | 3 2 | 74 | | 0.900712 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.027848 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.027171 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022473 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022168 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= 0.571157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377212 10.264463 2 0.443465 12.067288 3 0.571157 15.541965 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.532938957706563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7655 % Double Excitation Contribution (+/-): 0.2760 % / 0.9585 % ||T1||/||T2|| : 8.9446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.973994 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039484 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026456 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1756 % Double Excitation Contribution (+/-): 0.1403 % / 0.6840 % ||T1||/||T2|| : 10.9684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.889636 | | 1 2 | 3 2 | 74 | | 0.369535 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.024352 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.018530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7714 % Double Excitation Contribution (+/-): 0.2346 % / 0.9940 % ||T1||/||T2|| : 8.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.385379 | | 1 2 | 3 2 | 74 | | 0.900713 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.027848 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.027171 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022473 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022168 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= 0.443465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377314 10.267225 2 0.443572 12.070215 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= 0.443572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377314 10.267226 2 0.443572 12.070214 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 -459.660523466658503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7758 % Double Excitation Contribution (+/-): 0.2732 % / 0.9509 % ||T1||/||T2|| : 8.9827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.974048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039246 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026214 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1787 % Double Excitation Contribution (+/-): 0.1397 % / 0.6816 % ||T1||/||T2|| : 10.9892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.889666 | | 1 2 | 3 2 | 74 | | 0.369525 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.024268 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.018446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018125 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377366 10.268642 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.726729992704179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7805 % Double Excitation Contribution (+/-): 0.2720 % / 0.9475 % ||T1||/||T2|| : 9.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.974074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.039144 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.026114 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022086 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.587864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3876693161 10.5490187067 2 0.4849815309 13.1970187729 3 0.5857572792 15.9392663771 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.716426355650867 @@ 3 2 -459.619114140815157 @@ 3 3 -459.518338392583644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7452 % Double Excitation Contribution : 4.2548 % ||T1||/||T2|| : 4.7437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968513 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.042628 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.068700 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.091437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2539 % Double Excitation Contribution : 3.7461 % ||T1||/||T2|| : 5.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.917971 | | 1 3 | 3 2 | 82 | | 0.267234 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.040607 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061396 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.039798 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.044691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196218 Printed all double excitations greater than 0.038710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3076 % Double Excitation Contribution : 4.6924 % ||T1||/||T2|| : 4.5068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.287951 | | 1 3 | 3 2 | 82 | | 0.919929 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.045740 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.053103 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.084632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195251 Printed all double excitations greater than 0.043324 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= 0.585757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387670 10.549041 2 0.484983 13.197071 3 0.585759 15.939304 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.518337027648045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7452 % Double Excitation Contribution : 4.2548 % ||T1||/||T2|| : 4.7437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968513 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.042628 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.068700 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.091437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2539 % Double Excitation Contribution : 3.7461 % ||T1||/||T2|| : 5.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.917972 | | 1 3 | 3 2 | 82 | | 0.267232 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.040607 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061396 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.039798 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.044692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196218 Printed all double excitations greater than 0.038710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3076 % Double Excitation Contribution : 4.6924 % ||T1||/||T2|| : 4.5068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.287947 | | 1 3 | 3 2 | 82 | | 0.919930 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.045740 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.053103 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.084632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195251 Printed all double excitations greater than 0.043324 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= 0.484983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387764 10.551589 2 0.485093 13.200051 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= 0.485093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387764 10.551588 2 0.485093 13.200048 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.619002805081095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7725 % Double Excitation Contribution : 4.2275 % ||T1||/||T2|| : 4.7597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968657 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.042411 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.068259 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.091007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195727 Printed all double excitations greater than 0.041122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2665 % Double Excitation Contribution : 3.7335 % ||T1||/||T2|| : 5.0778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.918050 | | 1 3 | 3 2 | 82 | | 0.267220 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.040413 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061207 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | -0.039730 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.044539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038645 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387851 10.553970 Converged root to diff. -0.000088 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.716244404067368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7963 % Double Excitation Contribution : 4.2037 % ||T1||/||T2|| : 4.7737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968778 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.042226 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.067872 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.090633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195751 Printed all double excitations greater than 0.041006 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.572693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3772129960 10.2644877626 2 0.4434641841 12.0672742975 3 0.5711571210 15.5419758633 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.726882675764955 @@ 3 2 -459.660631487624585 @@ 3 3 -459.532938550764300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7655 % Double Excitation Contribution (+/-): 0.2760 % / 0.9585 % ||T1||/||T2|| : 8.9446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.973993 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034669 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039484 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1756 % Double Excitation Contribution (+/-): 0.1403 % / 0.6840 % ||T1||/||T2|| : 10.9684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.889636 | | 1 3 | 3 2 | 82 | | 0.369535 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.018530 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.024352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7714 % Double Excitation Contribution (+/-): 0.2346 % / 0.9940 % ||T1||/||T2|| : 8.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.385381 | | 1 3 | 3 2 | 82 | | 0.900712 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022473 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025347 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.027171 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.027848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022168 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= 0.571157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377212 10.264463 2 0.443465 12.067288 3 0.571157 15.541965 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.532938957706563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7655 % Double Excitation Contribution (+/-): 0.2760 % / 0.9585 % ||T1||/||T2|| : 8.9446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.973994 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034669 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039484 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1756 % Double Excitation Contribution (+/-): 0.1403 % / 0.6840 % ||T1||/||T2|| : 10.9684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.889636 | | 1 3 | 3 2 | 82 | | 0.369535 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.018530 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.024352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7714 % Double Excitation Contribution (+/-): 0.2346 % / 0.9940 % ||T1||/||T2|| : 8.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.385379 | | 1 3 | 3 2 | 82 | | 0.900713 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022473 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025347 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.027171 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.027848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022168 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= 0.443465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377314 10.267225 2 0.443572 12.070215 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= 0.443572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377314 10.267226 2 0.443572 12.070214 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 -459.660523466658503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7758 % Double Excitation Contribution (+/-): 0.2732 % / 0.9509 % ||T1||/||T2|| : 8.9827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.974048 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034399 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039246 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1787 % Double Excitation Contribution (+/-): 0.1397 % / 0.6816 % ||T1||/||T2|| : 10.9892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.889666 | | 1 3 | 3 2 | 82 | | 0.369525 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.018446 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.024268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018125 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377366 10.268642 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.726729992704179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7805 % Double Excitation Contribution (+/-): 0.2720 % / 0.9475 % ||T1||/||T2|| : 9.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.974074 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034287 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.039144 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.026114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022086 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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= 0.660962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6103978952 16.6097716474 2 0.6130814934 16.6827960690 3 0.6603818705 17.9699048026 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.493697776539932 @@ 4 2 -459.491014178343676 @@ 4 3 -459.443713801276488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6474 % Double Excitation Contribution : 4.3526 % ||T1||/||T2|| : 4.6877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688475 | | 3 2 | 1 2 | 31 | | 0.688475 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060998 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052445 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060998 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8615 % Double Excitation Contribution : 4.1385 % ||T1||/||T2|| : 4.8129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686111 | | 3 2 | 1 2 | 31 | | -0.686111 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049656 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049656 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049656 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195818 Printed all double excitations greater than 0.040686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2551 % Double Excitation Contribution : 3.7449 % ||T1||/||T2|| : 5.0698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.688021 | | 3 2 | 2 2 | 32 | | 0.688021 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009676 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009676 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010023 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010023 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.015763 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.009210 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.035722 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.014918 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009738 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.035722 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009738 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.016787 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.013295 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | -0.027782 | | 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.008109 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.019485 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.027782 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019485 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.035722 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.027782 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009738 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019485 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.015763 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.016787 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.009210 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.013295 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.035722 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | -0.027782 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.014918 | | 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.008109 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009738 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.019485 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.009423 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.015159 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016298 | | 1 1 3 2 | 17 10 1 2 | 75 81 | 8075 | -0.009423 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.009423 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.015159 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.015159 | | 1 1 3 2 | 15 12 1 2 | 73 83 | 8273 | -0.009423 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.015159 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.016298 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.016298 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016298 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.024000 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.024000 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.014941 | | 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | 0.007800 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017988 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.013396 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008540 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.012173 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.021269 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012281 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017487 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.009252 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.021269 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.011283 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.012281 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.023240 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010500 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017988 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.007854 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.024000 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.021269 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012281 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.013410 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.024347 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017644 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017988 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010666 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.011957 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.011003 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.013446 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017988 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017487 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.013410 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.024000 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.014941 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.009252 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.021269 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.011283 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.012281 | | 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | -0.007800 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017988 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.011957 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.011003 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.013446 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017988 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.012173 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.024347 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017644 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017988 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010666 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.023240 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010500 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.013396 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008540 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017988 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.007854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196219 Printed all double excitations greater than 0.007741 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= 0.660382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610398 16.609786 2 0.613082 16.682807 3 0.660382 17.969918 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.443713325654699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6474 % Double Excitation Contribution : 4.3526 % ||T1||/||T2|| : 4.6877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688475 | | 3 2 | 1 2 | 31 | | 0.688475 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060998 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052445 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060998 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8615 % Double Excitation Contribution : 4.1385 % ||T1||/||T2|| : 4.8129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686111 | | 3 2 | 1 2 | 31 | | -0.686111 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049656 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049656 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049656 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195818 Printed all double excitations greater than 0.040686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2551 % Double Excitation Contribution : 3.7449 % ||T1||/||T2|| : 5.0698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.688021 | | 3 2 | 2 2 | 32 | | 0.688021 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009676 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009676 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010023 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010023 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.015763 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.009210 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.035722 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.014918 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009738 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.035722 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009738 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.016787 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.013295 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | -0.027782 | | 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.008109 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.019485 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | 0.027782 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.019485 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.035722 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | -0.027782 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009738 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.019485 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.015763 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.016787 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.009210 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.013295 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.035722 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | -0.027782 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.014918 | | 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.008109 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009738 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.019485 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | -0.009423 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.015159 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016298 | | 1 1 3 2 | 17 10 1 2 | 75 81 | 8075 | -0.009423 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | 0.009423 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.015159 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.015159 | | 1 1 3 2 | 15 12 1 2 | 73 83 | 8273 | -0.009423 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.015159 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.016298 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.016298 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016298 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.024000 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.024000 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.014941 | | 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | 0.007800 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017988 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.013396 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008540 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.012173 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | -0.021269 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.012281 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017487 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.009252 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | -0.021269 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.011283 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.012281 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.023240 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010500 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017988 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.007854 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.024000 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | 0.021269 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.012281 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.013410 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.024347 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017644 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017988 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010666 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.011957 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.011003 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.013446 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017988 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017487 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.013410 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.024000 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.014941 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.009252 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.021269 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.011283 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.012281 | | 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | -0.007800 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017988 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.011957 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.011003 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.013446 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017988 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.012173 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.024347 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017644 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017988 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010666 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.023240 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010500 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.013396 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008540 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017988 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.007854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196219 Printed all double excitations greater than 0.007741 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= 0.613082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610453 16.611270 2 0.613129 16.684086 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.490966766317911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6582 % Double Excitation Contribution : 4.3418 % ||T1||/||T2|| : 4.6938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688514 | | 3 2 | 1 2 | 31 | | 0.688514 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060925 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052349 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060925 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195610 Printed all double excitations greater than 0.041674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8700 % Double Excitation Contribution : 4.1300 % ||T1||/||T2|| : 4.8180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686143 | | 3 2 | 1 2 | 31 | | -0.686143 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049580 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049580 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049580 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195826 Printed all double excitations greater than 0.040645 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.610453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610455 16.611333 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.493640391688132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6582 % Double Excitation Contribution : 4.3418 % ||T1||/||T2|| : 4.6938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688514 | | 3 2 | 1 2 | 31 | | 0.688514 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060925 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052349 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060925 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195610 Printed all double excitations greater than 0.041674 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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= 0.631474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5933518088 16.1459240420 2 0.6145737740 16.7234030902 3 0.6314225870 17.1818826142 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.510743862905542 @@ 4 2 -459.489521897726036 @@ 4 3 -459.472673084727035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9966 % Double Excitation Contribution (+/-): 0.1721 % / 0.8313 % ||T1||/||T2|| : 9.9326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.693050 | | 3 2 | 1 2 | 31 | | 0.693050 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023105 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7275 % Double Excitation Contribution (+/-): 0.1924 % / 1.0801 % ||T1||/||T2|| : 8.8081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.698344 | | 3 2 | 1 2 | 31 | | -0.698344 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029100 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2215 % Double Excitation Contribution (+/-): 0.1221 % / 0.6564 % ||T1||/||T2|| : 11.2894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.691832 | | 3 2 | 2 2 | 32 | | 0.691832 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.017876 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.017876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017647 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= 0.631423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593352 16.145924 2 0.614574 16.723403 3 0.631423 17.181883 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.472673064980199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9966 % Double Excitation Contribution (+/-): 0.1721 % / 0.8313 % ||T1||/||T2|| : 9.9326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.693050 | | 3 2 | 1 2 | 31 | | 0.693050 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023105 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7275 % Double Excitation Contribution (+/-): 0.1924 % / 1.0801 % ||T1||/||T2|| : 8.8081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.698344 | | 3 2 | 1 2 | 31 | | -0.698344 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029100 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2215 % Double Excitation Contribution (+/-): 0.1221 % / 0.6564 % ||T1||/||T2|| : 11.2894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.691832 | | 3 2 | 2 2 | 32 | | 0.691832 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.017876 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.017876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017647 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= 0.614574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593353 16.145969 2 0.614575 16.723426 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.489521039834358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9966 % Double Excitation Contribution (+/-): 0.1721 % / 0.8313 % ||T1||/||T2|| : 9.9326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.693050 | | 3 2 | 1 2 | 31 | | 0.693050 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023105 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7275 % Double Excitation Contribution (+/-): 0.1924 % / 1.0801 % ||T1||/||T2|| : 8.8081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.698344 | | 3 2 | 1 2 | 31 | | -0.698344 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.029100 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.029100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022561 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593385 16.146822 Converged root to diff. -0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.510710876417079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9982 % Double Excitation Contribution (+/-): 0.1718 % / 0.8300 % ||T1||/||T2|| : 9.9407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.693057 | | 3 2 | 1 2 | 31 | | 0.693057 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.023073 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.023073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020018 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.8315127071 Total MP2 energy: -460.0780776057 Total CC2 energy: -460.0788262065 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5780491 | 15.72952 | 126867.104 | 96.23 | | ^1A1 | 2 | 0.6172557 | 16.79638 | 135471.976 | 97.99 | | ^1A1 | 3 | 0.6608596 | 17.98290 | 145041.916 | 97.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5542098 | 15.08082 | 121634.992 | 99.28 | | ^3A1 | 2 | 0.5788829 | 15.75221 | 127050.112 | 99.14 | | ^3A1 | 3 | 0.5911247 | 16.08532 | 129736.864 | 99.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3913354 | 10.64878 | 85888.192 | 97.21 | | ^1B1 | 2 | 0.4907753 | 13.35467 | 107712.724 | 97.78 | | ^1B1 | 3 | 0.5930993 | 16.13905 | 130170.246 | 97.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3803318 | 10.34935 | 83473.173 | 99.15 | | ^3B1 | 2 | 0.4470535 | 12.16495 | 98116.907 | 99.47 | | ^3B1 | 3 | 0.5767300 | 15.69362 | 126577.604 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3913354 | 10.64878 | 85888.192 | 97.21 | | ^1B2 | 2 | 0.4907753 | 13.35467 | 107712.724 | 97.78 | | ^1B2 | 3 | 0.5930993 | 16.13905 | 130170.246 | 97.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3803318 | 10.34935 | 83473.173 | 99.15 | | ^3B2 | 2 | 0.4470535 | 12.16495 | 98116.907 | 99.47 | | ^3B2 | 3 | 0.5767300 | 15.69362 | 126577.604 | 99.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6172559 | 16.79639 | 135472.006 | 97.57 | | ^1A2 | 2 | 0.6200462 | 16.87232 | 136084.412 | 97.69 | | ^1A2 | 3 | 0.6683665 | 18.18718 | 146689.500 | 97.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5978658 | 16.26876 | 131216.370 | 99.37 | | ^3A2 | 2 | 0.6218463 | 16.92130 | 136479.486 | 99.27 | | ^3A2 | 3 | 0.6356962 | 17.29817 | 139519.185 | 99.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5007771422 2 ^1A1 -459.4615704591 3 ^1A1 -459.4179666065 1 ^3A1 -459.5246164000 2 ^3A1 -459.4999432958 3 ^3A1 -459.4877015526 1 ^1B1 -459.6874908043 2 ^1B1 -459.5880509214 3 ^1B1 -459.4857269209 1 ^3B1 -459.6984944424 2 ^3B1 -459.6317726805 3 ^3B1 -459.5020962029 1 ^1B2 -459.6874908043 2 ^1B2 -459.5880509214 3 ^1B2 -459.4857269209 1 ^3B2 -459.6984944424 2 ^3B2 -459.6317726805 3 ^3B2 -459.5020962029 1 ^1A2 -459.4615703239 2 ^1A2 -459.4587799951 3 ^1A2 -459.4104596595 1 ^3A2 -459.4809604307 2 ^3A2 -459.4569799081 3 ^3A2 -459.4431300218 Total SCF energy: -459.8315127071 Total RSTAR energy: -460.0788262065 Total CCSD energy: -460.0960640415 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5717987 | 15.55943 | 125495.299 | 94.58 | | ^1A1 | 2 | 0.6123199 | 16.66207 | 134388.686 | 96.91 | | ^1A1 | 3 | 0.6529024 | 17.76638 | 143295.511 | 95.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5505316 | 14.98073 | 120827.719 | 98.94 | | ^3A1 | 2 | 0.5748310 | 15.64195 | 126160.814 | 98.92 | | ^3A1 | 3 | 0.5873074 | 15.98145 | 128899.075 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3896773 | 10.60366 | 85524.287 | 96.42 | | ^1B1 | 2 | 0.4863737 | 13.23490 | 106746.696 | 96.65 | | ^1B1 | 3 | 0.5878643 | 15.99660 | 129021.306 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3787876 | 10.30733 | 83134.264 | 98.97 | | ^3B1 | 2 | 0.4440179 | 12.08234 | 97450.661 | 99.26 | | ^3B1 | 3 | 0.5726929 | 15.58377 | 125691.566 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3896773 | 10.60366 | 85524.287 | 96.42 | | ^1B2 | 2 | 0.4863737 | 13.23490 | 106746.696 | 96.65 | | ^1B2 | 3 | 0.5878643 | 15.99660 | 129021.306 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3787876 | 10.30733 | 83134.264 | 98.97 | | ^3B2 | 2 | 0.4440179 | 12.08234 | 97450.661 | 99.26 | | ^3B2 | 3 | 0.5726929 | 15.58377 | 125691.566 | 98.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6123198 | 16.66207 | 134388.665 | 96.25 | | ^1A2 | 2 | 0.6148310 | 16.73040 | 134939.807 | 96.44 | | ^1A2 | 3 | 0.6609620 | 17.98569 | 145064.391 | 96.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5947313 | 16.18346 | 130528.429 | 99.14 | | ^3A2 | 2 | 0.6160464 | 16.76347 | 135206.550 | 98.92 | | ^3A2 | 3 | 0.6314741 | 17.18328 | 138592.536 | 99.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5242653825 2 ^1A1 -459.4837441277 3 ^1A1 -459.4431616452 1 ^3A1 -459.5455324414 2 ^3A1 -459.5212330705 3 ^3A1 -459.5087566347 1 ^1B1 -459.7063867129 2 ^1B1 -459.6096903024 3 ^1B1 -459.5081997100 1 ^3B1 -459.7172764604 2 ^3B1 -459.6520461547 3 ^3B1 -459.5233711233 1 ^1B2 -459.7063867129 2 ^1B2 -459.6096903024 3 ^1B2 -459.5081997100 1 ^3B2 -459.7172764604 2 ^3B2 -459.6520461547 3 ^3B2 -459.5233711233 1 ^1A2 -459.4837442220 2 ^1A2 -459.4812330382 3 ^1A2 -459.4351020373 1 ^3A2 -459.5013327546 2 ^3A2 -459.4800176641 3 ^3A2 -459.4645899800 Total SCF energy: -459.8315127071 Total RSTAR energy: -460.0960640415 Total CC3 energy: -460.1040956717 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5691946 | 15.48857 | 124923.781 | 93.27 | | ^1A1 | 2 | 0.6104582 | 16.61141 | 133980.079 | 96.42 | | ^1A1 | 3 | 0.6510712 | 17.71655 | 142893.607 | 94.53 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5492473 | 14.94578 | 120545.837 | 98.67 | | ^3A1 | 2 | 0.5735405 | 15.60683 | 125877.584 | 98.73 | | ^3A1 | 3 | 0.5869149 | 15.97077 | 128812.932 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3878513 | 10.55397 | 85123.513 | 95.80 | | ^1B1 | 2 | 0.4850929 | 13.20005 | 106465.577 | 96.27 | | ^1B1 | 3 | 0.5857586 | 15.93930 | 128559.161 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3773657 | 10.26864 | 82822.193 | 98.78 | | ^3B1 | 2 | 0.4435722 | 12.07021 | 97352.845 | 99.18 | | ^3B1 | 3 | 0.5711567 | 15.54196 | 125354.408 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3878513 | 10.55397 | 85123.513 | 95.80 | | ^1B2 | 2 | 0.4850929 | 13.20005 | 106465.577 | 96.27 | | ^1B2 | 3 | 0.5857586 | 15.93930 | 128559.161 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3773657 | 10.26864 | 82822.193 | 98.78 | | ^3B2 | 2 | 0.4435722 | 12.07021 | 97352.845 | 99.18 | | ^3B2 | 3 | 0.5711567 | 15.54196 | 125354.408 | 98.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6104553 | 16.61133 | 133979.446 | 95.66 | | ^1A2 | 2 | 0.6131289 | 16.68409 | 134566.239 | 95.87 | | ^1A2 | 3 | 0.6603823 | 17.96992 | 144937.171 | 96.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5933848 | 16.14682 | 130232.908 | 99.00 | | ^3A2 | 2 | 0.6145746 | 16.72343 | 134883.540 | 98.73 | | ^3A2 | 3 | 0.6314226 | 17.18188 | 138581.243 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5349010404 2 ^1A1 -459.4936375099 3 ^1A1 -459.4530244868 1 ^3A1 -459.5548484177 2 ^3A1 -459.5305551943 3 ^3A1 -459.5171807641 1 ^1B1 -459.7162444041 2 ^1B1 -459.6190028051 3 ^1B1 -459.5183370276 1 ^3B1 -459.7267299927 2 ^3B1 -459.6605234667 3 ^3B1 -459.5329389577 1 ^1B2 -459.7162444041 2 ^1B2 -459.6190028051 3 ^1B2 -459.5183370276 1 ^3B2 -459.7267299927 2 ^3B2 -459.6605234667 3 ^3B2 -459.5329389577 1 ^1A2 -459.4936403917 2 ^1A2 -459.4909667663 3 ^1A2 -459.4437133257 1 ^3A2 -459.5107108764 2 ^3A2 -459.4895210398 3 ^3A2 -459.4726730650 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 3849.083 975.217 Date and time (Linux) : Thu Jan 16 09:24:01 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 4 minutes 10 seconds Total wall time used in DALTON: 16 minutes 15 seconds Date and time (Linux) : Thu Jan 16 09:24:01 2020 Host name : nazare094.cluster