************************************************************************ *************** 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 08:12:56 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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-pVDZ" 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-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.02801329 Isotope 1 1 : 0.00000000 0.00000000 -0.97198671 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- 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 -0.9719867132 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0280132868 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 : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.274314 0.000000 1.000000 0.000000 IC 0.274314 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1842338.70 MHz ( 61.453804 cm-1) @ Nuclear repulsion energy : 17.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 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 -0.49576084 -1.26009828 -4.20323542 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 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 -104.886218 -10.749217 -8.079595 -2.675813 -0.598615 -0.234329 -0.222224 -0.024543 -0.005593 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 08:12:56 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 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** 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 -457.607739078 2.77D+00 -4.58D+02 5 2 2 0 Virial theorem: -V/T = 1.994587 @ MULPOP H 0.24; Cl -0.24; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -458.001147244 4.65D-01 -3.93D-01 5 2 2 0 Virial theorem: -V/T = 1.985649 @ MULPOP H -1.08; Cl 1.08; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -458.018008360 1.19D-01 -1.69D-02 5 2 2 0 Virial theorem: -V/T = 1.987032 @ MULPOP H -1.11; Cl 1.11; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -458.019575639 2.10D-02 -1.57D-03 5 2 2 0 Virial theorem: -V/T = 1.986854 @ MULPOP H -1.12; Cl 1.12; ----------------------------------------------------------------------------- @ 5 -458.019638836 3.07D-03 -6.32D-05 5 2 2 0 Virial theorem: -V/T = 1.986831 @ MULPOP H -1.12; Cl 1.12; ----------------------------------------------------------------------------- @ 6 -458.019640141 4.41D-04 -1.31D-06 5 2 2 0 Virial theorem: -V/T = 1.986838 @ MULPOP H -1.12; Cl 1.12; ----------------------------------------------------------------------------- @ 7 -458.019640163 9.87D-05 -2.11D-08 5 2 2 0 Virial theorem: -V/T = 1.986836 @ MULPOP H -1.12; Cl 1.12; ----------------------------------------------------------------------------- @ 8 -458.019640164 1.46D-05 -1.09D-09 5 2 2 0 Virial theorem: -V/T = 1.986836 @ MULPOP H -1.12; Cl 1.12; ----------------------------------------------------------------------------- @ 9 -458.019640164 4.19D-07 -2.73D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -458.019640163687 4.19D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.86435084 -10.69601847 -8.20690155 -1.32693782 -0.70050989 0.21395753 0.49761221 0.79241383 0.95760217 1.19708970 2.25782450 3.44434113 5.84793011 2 B1 -8.11393577 -0.50449111 0.70862006 0.90602546 2.29506161 3 B2 -8.11393577 -0.50449111 0.70862006 0.90602546 2.29506161 4 A2 0.95760217 E(LUMO) : 0.21395753 au (symmetry 1) - E(HOMO) : -0.50449111 au (symmetry 3) ------------------------------------------ gap : 0.71844864 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -458.019640163687 @ Nuclear repulsion: 17.000000000000 @ Electronic energy: -475.019640163687 @ Final gradient norm: 0.000000419287 Date and time (Linux) : Thu Jan 16 08:12:56 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 -0.0005 -0.1172 -0.2224 1.4278 1.1681 0.2988 1.8024 2 H :s 0.0002 0.0492 0.1028 -0.5786 -0.5041 -3.2895 0.6150 3 H :pz -0.0002 -0.0191 -0.0336 0.1473 0.0953 0.0118 -0.1017 4 Cl :s 1.0000 0.0068 0.0127 -0.0553 -0.0399 -0.0549 -0.0013 5 Cl :s 0.0005 -0.9551 0.1376 -0.3804 -0.2757 -0.3302 -0.0294 6 Cl :s 0.0010 0.0710 0.1491 0.2597 -0.8729 -0.2156 -0.2087 7 Cl :s 0.0002 -0.0216 -0.0489 -0.1537 -0.1703 2.9754 -1.9336 8 Cl :pz -0.0002 0.0399 0.9735 0.1457 0.1109 0.0239 0.0463 9 Cl :pz -0.0001 -0.0371 -0.0752 -0.0341 -0.6278 -0.0154 -0.2738 10 Cl :pz -0.0000 0.0097 0.0234 0.1094 0.1256 -0.6290 1.7550 11 Cl :dxx -0.0003 -0.0006 -0.0054 0.0157 0.0018 -0.0715 -0.0698 12 Cl :dyy -0.0003 -0.0006 -0.0054 0.0157 0.0018 -0.0715 -0.0698 13 Cl :dzz -0.0003 0.0035 0.0027 0.0330 0.0451 -0.0321 0.1236 Orbital 8 9 10 11 12 13 1 H :s -1.2955 0.0000 -0.8053 -1.7143 -1.2918 15.4367 2 H :s -0.3167 -0.0000 -3.0317 0.1860 -1.6782 -7.6699 3 H :pz -0.2451 0.0000 -0.3360 1.9936 -0.1863 2.3101 4 Cl :s -0.0339 -0.0000 -0.1911 -0.2879 -0.0357 -0.9538 5 Cl :s -0.1820 -0.0000 -1.2544 -1.9250 0.4584 -6.4804 6 Cl :s -0.5436 -0.0000 -2.9535 -3.7308 3.4549 -12.5048 7 Cl :s 2.8165 -0.0000 7.7388 3.5932 3.8568 5.5552 8 Cl :pz -0.2579 0.0000 -0.0178 -0.0831 -0.1031 1.8332 9 Cl :pz -1.6126 0.0000 0.3449 -1.1856 -0.2180 6.4898 10 Cl :pz 1.0824 -0.0000 -1.5707 -0.2043 -0.8068 -2.7857 11 Cl :dxx -0.0255 -0.5000 -0.3999 -0.0212 -1.3059 0.6296 12 Cl :dyy -0.0255 0.5000 -0.3999 -0.0212 -1.3059 0.6296 13 Cl :dzz -0.4986 0.0000 -0.0232 1.1360 -1.1428 -0.5439 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0018 -0.0444 0.1683 -0.1258 2.7647 2 Cl :px 0.9995 0.0062 0.1423 0.0764 -0.7314 3 Cl :px -0.0037 -0.9863 1.5458 0.5650 -3.0279 4 Cl :px 0.0009 0.0182 -1.9331 -0.5095 1.4479 5 Cl :dxz -0.0009 0.0194 -0.1112 0.8983 1.7278 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0018 -0.0444 0.1683 -0.1258 2.7647 2 Cl :py 0.9995 0.0062 0.1423 0.0764 -0.7314 3 Cl :py -0.0037 -0.9863 1.5458 0.5650 -3.0279 4 Cl :py 0.0009 0.0182 -1.9331 -0.5095 1.4479 5 Cl :dyz -0.0009 0.0194 -0.1112 0.8983 1.7278 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:12:56 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -458.1740167154317760 Iter. 1: Coupled cluster CC2 energy : -458.1740153716006034 Iter. 2: Coupled cluster CC2 energy : -458.1743558204978513 Iter. 3: Coupled cluster CC2 energy : -458.1743667530166135 Iter. 4: Coupled cluster CC2 energy : -458.1743625678267904 Iter. 5: Coupled cluster CC2 energy : -458.1743627293237182 Iter. 6: Coupled cluster CC2 energy : -458.1743628098731165 Iter. 7: Coupled cluster CC2 energy : -458.1743628001701154 CC2 energy converged to within 0.10D-07 is -458.174362800170 Final 2-norm of the CC vector function: 8.68810106D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.0196401637 Total MP2 energy: -458.1740167154 Total CC2 energy: -458.1743628002 +--------------------------------------------+ ! 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: 2705 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6112324782 16.6324818068 2 0.8217306720 22.3604290341 3 0.8473145869 23.0566027706 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.563130321936910 @@ 1 2 -457.352632128124640 @@ 1 3 -457.327048213278715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0334 % Double Excitation Contribution : 2.9666 % ||T1||/||T2|| : 5.7191 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 | 33 | | 0.981831 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.035741 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.065443 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.050932 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.050635 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.050933 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.050635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.034448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8619 % Double Excitation Contribution : 2.1381 % ||T1||/||T2|| : 6.7653 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 | 34 | | 0.896047 | | 2 2 | 1 2 | 44 | | 0.259955 | | 3 3 | 1 2 | 50 | | 0.259954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.054236 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.030924 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.030924 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.030622 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.030623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7558 % Double Excitation Contribution : 1.2442 % ||T1||/||T2|| : 8.9092 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 | 44 | | -0.700417 | | 3 3 | 1 2 | 50 | | 0.700419 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.025031 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.025031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022309 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5948187945 16.1858427535 2 0.7309580487 19.8903803036 3 0.7819359788 21.2775603466 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.579544005631249 @@ 1 2 -457.443404751505057 @@ 1 3 -457.392426821376034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1401 % Double Excitation Contribution (+/-): 0.2098 % / 0.6501 % ||T1||/||T2|| : 10.7372 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 | 33 | | 0.980676 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.029694 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.020213 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.024935 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.024681 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.020213 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.024935 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.024681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6756 % Double Excitation Contribution (+/-): 0.0864 % / 0.2380 % ||T1||/||T2|| : 17.5287 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 | 34 | | 0.805785 | | 2 2 | 1 2 | 44 | | -0.388703 | | 3 3 | 1 2 | 50 | | -0.388705 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.011465 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.013175 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.013175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199675 Printed all double excitations greater than 0.011391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5971 % Double Excitation Contribution (+/-): 0.1034 % / 0.2995 % ||T1||/||T2|| : 15.7224 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 | 34 | | 0.531216 | | 2 2 | 1 2 | 44 | | 0.571980 | | 3 3 | 1 2 | 50 | | 0.571968 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | -0.003604 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005441 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.004329 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007504 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.006521 | | 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | 0.003684 | | 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | 0.002782 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002944 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003063 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.007726 | | 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | 0.003398 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | 0.003344 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005177 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003207 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006692 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007024 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003758 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004753 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.005740 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.004753 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.006414 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.009385 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004893 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.008572 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003598 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.005580 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.004102 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005687 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.002683 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.005711 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003438 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003994 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005177 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003207 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006692 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007025 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003757 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004753 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.005740 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.004753 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.006414 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.009385 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004893 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.008572 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003598 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.005580 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.004103 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005687 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.002683 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.005711 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003438 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003994 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.008825 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.002879 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.002879 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.004482 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.003203 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006003 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.002845 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008377 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.005605 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.003850 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.009234 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.003607 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003556 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.005262 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.004467 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.008877 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005354 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.008440 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.003883 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004142 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003758 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.009234 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005687 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.008877 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.002683 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004142 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003986 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.004899 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.006678 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003124 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.004899 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.006678 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.007752 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003124 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.003202 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006002 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.002845 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008377 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003757 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.009233 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005687 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.008877 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.002683 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004142 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.005605 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.003849 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.009233 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.003607 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003556 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.005262 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.004467 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.008877 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005354 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.008440 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.003883 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004142 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.004898 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.006678 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003124 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003987 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.004898 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.006678 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003124 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199597 Printed all double excitations greater than 0.002539 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4359922880 11.8639536626 2 0.6536599735 17.7869926807 3 0.8922911420 24.2804770922 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.738370512122970 @@ 2 2 -457.520702826701495 @@ 2 3 -457.282071658167638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0101 % Double Excitation Contribution : 1.9899 % ||T1||/||T2|| : 7.0181 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 | 24 | | 0.986966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.029254 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.065120 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.049645 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.028499 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.028499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198000 Printed all double excitations greater than 0.028213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5477 % Double Excitation Contribution : 1.4523 % ||T1||/||T2|| : 8.2374 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 | 25 | | 0.977629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.029700 | | 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | -0.024301 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.034484 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.034820 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.028026 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.028026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0822 % Double Excitation Contribution : 1.9178 % ||T1||/||T2|| : 7.1514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.970287 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.027900 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.030005 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.045334 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.029001 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.028689 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.027800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198073 Printed all double excitations greater than 0.027697 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4198628908 11.4250504378 2 0.6026789978 16.3997297643 3 0.8578070186 23.3421163618 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.754499909342996 @@ 2 2 -457.571683802374878 @@ 2 3 -457.316555781544878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4039 % Double Excitation Contribution (+/-): 0.1642 % / 0.4319 % ||T1||/||T2|| : 12.9134 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 | 24 | | 0.990852 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025637 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018961 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.024483 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.016816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6630 % Double Excitation Contribution (+/-): 0.0730 % / 0.2641 % ||T1||/||T2|| : 17.1962 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 | 25 | | 0.966879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.016237 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.013409 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.013409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199663 Printed all double excitations greater than 0.011611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5064 % Double Excitation Contribution (+/-): 0.1129 % / 0.3807 % ||T1||/||T2|| : 14.1986 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 | 25 | | 0.209835 | | 1 2 | 3 2 | 26 | | 0.950477 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.016422 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.015509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014051 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4359922880 11.8639536626 2 0.6536599735 17.7869926807 3 0.8922911420 24.2804770922 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.738370512122970 @@ 3 2 -457.520702826701495 @@ 3 3 -457.282071658167638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0101 % Double Excitation Contribution : 1.9899 % ||T1||/||T2|| : 7.0181 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 | 26 | | 0.986966 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.028499 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.029254 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.049645 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.065120 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.028499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198000 Printed all double excitations greater than 0.028213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5477 % Double Excitation Contribution : 1.4523 % ||T1||/||T2|| : 8.2374 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 | 27 | | 0.977629 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.028026 | | 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | -0.024301 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.029700 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.034484 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.034820 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.028026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0822 % Double Excitation Contribution : 1.9178 % ||T1||/||T2|| : 7.1514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.970287 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.029001 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.028689 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.027900 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.030005 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.045334 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.027800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198073 Printed all double excitations greater than 0.027697 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4198628908 11.4250504378 2 0.6026789978 16.3997297643 3 0.8578070186 23.3421163618 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.754499909342996 @@ 3 2 -457.571683802374878 @@ 3 3 -457.316555781544878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4039 % Double Excitation Contribution (+/-): 0.1642 % / 0.4319 % ||T1||/||T2|| : 12.9134 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 | 26 | | 0.990852 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.024483 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025637 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.016816 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6630 % Double Excitation Contribution (+/-): 0.0730 % / 0.2641 % ||T1||/||T2|| : 17.1962 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 | 27 | | 0.966879 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.013409 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.016237 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.013409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199663 Printed all double excitations greater than 0.011611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5064 % Double Excitation Contribution (+/-): 0.1129 % / 0.3807 % ||T1||/||T2|| : 14.1986 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 | 27 | | 0.209835 | | 1 3 | 3 2 | 28 | | 0.950477 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.016422 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.015509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014051 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8470427959 23.0492069613 2 0.8473146999 23.0566058460 3 0.9661218627 26.2895132004 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.327320004276714 @@ 4 2 -457.327048100260868 @@ 4 3 -457.208240937438291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6286 % Double Excitation Contribution : 1.3714 % ||T1||/||T2|| : 8.4804 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 | 15 | | -0.698345 | | 3 2 | 1 2 | 9 | | 0.698396 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.024983 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.024982 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.024981 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.024981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198624 Printed all double excitations greater than 0.023421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5785 % Double Excitation Contribution : 1.4215 % ||T1||/||T2|| : 8.3275 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 | 15 | | 0.699761 | | 3 2 | 1 2 | 9 | | 0.699816 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.025008 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.025007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6471 % Double Excitation Contribution : 1.3529 % ||T1||/||T2|| : 8.5391 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 | 16 | | 0.698694 | | 3 2 | 2 2 | 10 | | -0.698700 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.026010 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.026010 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.026009 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.026009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023263 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8097741756 22.0350762166 2 0.8490853363 23.1047873126 3 0.9221930341 25.0941489668 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.364588624530938 @@ 4 2 -457.325277463887517 @@ 4 3 -457.252169766065549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6408 % Double Excitation Contribution (+/-): 0.0875 % / 0.2717 % ||T1||/||T2|| : 16.6545 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 | 15 | | 0.700437 | | 3 2 | 1 2 | 9 | | 0.700438 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.012718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199640 Printed all double excitations greater than 0.011987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5808 % Double Excitation Contribution (+/-): 0.0867 % / 0.3325 % ||T1||/||T2|| : 15.4133 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 | 15 | | 0.701912 | | 3 2 | 1 2 | 9 | | -0.701912 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010553 | | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.004021 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008194 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.004021 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003179 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.003814 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005379 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.003179 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.008077 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005379 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008194 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.008077 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.006817 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005044 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007164 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004978 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005438 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.007164 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004034 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003674 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006820 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.006820 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005933 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | 0.002913 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003009 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004459 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003009 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005438 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.007164 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.006820 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003009 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005933 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006817 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004034 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.002913 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.005044 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.003674 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007164 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.006820 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003009 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004978 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004459 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006583 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.002751 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004897 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004185 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.008965 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.011055 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.006398 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.006821 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.006582 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.006582 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.011080 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.006399 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.005288 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.006975 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.006822 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.003673 | | 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.002875 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.002751 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.004579 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.002751 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.006583 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.002751 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.008965 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.004185 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004897 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | 0.005421 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.005288 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.004266 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.004579 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.004185 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.003050 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004185 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007124 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.005547 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003874 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005438 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007124 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002654 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.011663 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002604 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.002860 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.004360 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005716 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004563 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005547 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.004405 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.003933 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004608 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005754 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.003044 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.005671 | | 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.003006 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007124 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.005547 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.004407 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003455 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.004945 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004408 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003455 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003874 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005438 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007124 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.002654 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.004405 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.003933 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004360 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.005716 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004563 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005547 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011663 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.004945 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002604 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003044 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.005671 | | 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | 0.003006 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004608 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005754 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.002860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199580 Printed all double excitations greater than 0.002590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7245 % Double Excitation Contribution (+/-): 0.0557 % / 0.2198 % ||T1||/||T2|| : 19.0258 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 | 16 | | 0.694922 | | 3 2 | 2 2 | 10 | | 0.694922 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.012121 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.012122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199724 Printed all double excitations greater than 0.010498 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -458.1743628001701154 Iter. 1: Coupled cluster CCSD energy : -458.1858763521101992 Iter. 2: Coupled cluster CCSD energy : -458.1881250222273252 Iter. 3: Coupled cluster CCSD energy : -458.1881839113599426 Iter. 4: Coupled cluster CCSD energy : -458.1881787275505076 Iter. 5: Coupled cluster CCSD energy : -458.1881776393565815 Iter. 6: Coupled cluster CCSD energy : -458.1881783425407662 Iter. 7: Coupled cluster CCSD energy : -458.1881782849425804 Iter. 8: Coupled cluster CCSD energy : -458.1881782812104689 CCSD energy converged to within 0.10D-07 is -458.188178281210 Final 2-norm of the CC vector function: 5.31033972D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.0196401637 Total RSTAR energy: -458.1743628002 Total CCSD energy: -458.1881782812 +--------------------------------------------+ ! 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: 2705 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 0.6010953565 16.3566366921 2 0.8113817156 22.0788196045 3 0.8420810133 22.9141899900 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.587082924725053 @@ 1 2 -457.376796565596578 @@ 1 3 -457.346097267867435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1654 % Double Excitation Contribution : 4.8346 % ||T1||/||T2|| : 4.4367 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 | 33 | | 0.972440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.084488 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.055193 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.066798 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.055193 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.066798 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.045065 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.045065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195106 Printed all double excitations greater than 0.043975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8472 % Double Excitation Contribution : 4.1528 % ||T1||/||T2|| : 4.8042 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 | 34 | | 0.888252 | | 2 2 | 1 2 | 44 | | 0.255188 | | 3 3 | 1 2 | 50 | | 0.255188 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.080775 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.046539 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.043739 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.043739 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.046539 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.043739 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.043739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195803 Printed all double excitations greater than 0.040757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5546 % Double Excitation Contribution : 2.4454 % ||T1||/||T2|| : 6.3161 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 | 44 | | -0.696672 | | 3 3 | 1 2 | 50 | | 0.696672 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 4 | 44 25 | 971 | -0.008385 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.007177 | | 2 1 2 1 | 1 2 2 5 | 44 34 | 980 | -0.013378 | | 2 1 2 1 | 1 3 2 5 | 44 35 | 981 | -0.011301 | | 3 1 3 1 | 1 1 2 4 | 50 25 | 1250 | 0.008385 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.007177 | | 3 1 3 1 | 1 2 2 5 | 50 34 | 1259 | 0.013378 | | 3 1 3 1 | 1 3 2 5 | 50 35 | 1260 | 0.011301 | | 2 2 2 2 | 1 1 2 2 | 44 44 | 990 | 0.028218 | | 2 2 2 2 | 2 1 2 2 | 45 44 | 1034 | 0.015194 | | 2 2 2 2 | 2 2 2 2 | 45 45 | 1035 | -0.014924 | | 2 2 2 2 | 3 2 2 2 | 46 45 | 1080 | 0.008467 | | 3 3 3 3 | 1 1 2 2 | 50 50 | 1275 | -0.028218 | | 3 3 3 3 | 2 1 2 2 | 51 50 | 1325 | -0.015194 | | 3 3 3 3 | 2 2 2 2 | 51 51 | 1326 | 0.014924 | | 3 3 3 3 | 3 2 2 2 | 52 51 | 1377 | -0.008467 | | 2 2 1 1 | 1 1 4 4 | 10 10 | 1433 | 0.011921 | | 2 2 1 1 | 2 1 4 4 | 11 10 | 1443 | -0.010247 | | 2 2 1 1 | 2 1 5 4 | 14 10 | 1479 | -0.018653 | | 2 2 1 1 | 1 2 5 4 | 13 11 | 1467 | -0.009440 | | 2 2 1 1 | 2 1 5 5 | 14 13 | 1482 | 0.021915 | | 2 2 1 1 | 3 1 5 5 | 15 13 | 1496 | 0.006466 | | 1 2 2 1 | 2 1 2 4 | 25 10 | 1688 | 0.013792 | | 1 2 2 1 | 3 1 2 4 | 26 10 | 1713 | -0.008037 | | 1 2 2 1 | 4 1 2 4 | 27 10 | 1739 | 0.016971 | | 1 2 2 1 | 1 1 2 5 | 24 13 | 1667 | 0.007939 | | 1 2 2 1 | 2 1 2 5 | 25 13 | 1691 | -0.012287 | | 1 2 2 1 | 4 1 2 5 | 27 13 | 1742 | -0.017163 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.012338 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.008449 | | 1 2 2 1 | 4 2 2 5 | 27 14 | 1743 | 0.007695 | | 1 2 2 1 | 5 2 2 5 | 28 14 | 1770 | 0.009560 | | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.029141 | | 4 2 3 1 | 1 1 2 5 | 33 13 | 1919 | 0.020136 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.023439 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.024272 | | 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.030568 | | 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.028307 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.019178 | | 1 1 2 2 | 5 2 2 2 | 28 25 | 1781 | -0.014931 | | 1 1 2 2 | 5 3 2 2 | 28 26 | 1782 | 0.014296 | | 1 1 2 2 | 4 4 2 2 | 27 27 | 1756 | -0.013168 | | 1 1 2 2 | 5 4 2 2 | 28 27 | 1783 | -0.022780 | | 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.014279 | | 4 1 3 2 | 1 5 2 2 | 33 28 | 1934 | 0.008693 | | 4 4 3 3 | 1 1 2 2 | 33 33 | 1939 | 0.012941 | | 3 3 1 1 | 1 1 4 4 | 10 10 | 1994 | -0.011921 | | 3 3 1 1 | 2 1 4 4 | 11 10 | 2004 | 0.010247 | | 3 3 1 1 | 2 1 5 4 | 14 10 | 2040 | 0.018653 | | 3 3 1 1 | 1 2 5 4 | 13 11 | 2028 | 0.009440 | | 3 3 1 1 | 2 1 5 5 | 14 13 | 2043 | -0.021915 | | 3 3 1 1 | 3 1 5 5 | 15 13 | 2057 | -0.006466 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.029141 | | 4 3 2 1 | 1 1 2 5 | 17 13 | 2088 | -0.020136 | | 1 3 3 1 | 2 1 2 4 | 27 10 | 2300 | -0.013792 | | 1 3 3 1 | 3 1 2 4 | 28 10 | 2327 | 0.008037 | | 1 3 3 1 | 4 1 2 4 | 29 10 | 2355 | 0.016971 | | 1 3 3 1 | 1 1 2 5 | 26 13 | 2277 | -0.007939 | | 1 3 3 1 | 2 1 2 5 | 27 13 | 2303 | 0.012287 | | 1 3 3 1 | 4 1 2 5 | 29 13 | 2358 | -0.017163 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.012338 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.008449 | | 1 3 3 1 | 4 2 2 5 | 29 14 | 2359 | 0.007695 | | 1 3 3 1 | 5 2 2 5 | 30 14 | 2388 | -0.009560 | | 4 4 2 2 | 1 1 2 2 | 17 17 | 2092 | -0.012941 | | 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.014279 | | 1 4 3 2 | 5 1 2 2 | 30 17 | 2391 | -0.008693 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.023439 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.024272 | | 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.030568 | | 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.028307 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.019178 | | 1 1 3 3 | 5 2 2 2 | 30 27 | 2401 | 0.014931 | | 1 1 3 3 | 5 3 2 2 | 30 28 | 2402 | -0.014296 | | 1 1 3 3 | 4 4 2 2 | 29 29 | 2374 | 0.013168 | | 1 1 3 3 | 5 4 2 2 | 30 29 | 2403 | -0.022780 | | 3 4 2 1 | 1 1 2 4 | 9 4 | 2540 | 0.021109 | | 3 4 2 1 | 1 1 2 5 | 9 5 | 2541 | -0.017978 | | 2 4 3 1 | 1 1 2 4 | 15 4 | 2609 | -0.021109 | | 2 4 3 1 | 1 1 2 5 | 15 5 | 2610 | 0.017978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.197539 Printed all double excitations greater than 0.006255 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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 0.5861593206 15.9502064807 2 0.7271319896 19.7862679399 3 0.7776761140 21.1616435302 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.602018960625117 @@ 1 2 -457.461046291627383 @@ 1 3 -457.410502167163713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7037 % Double Excitation Contribution (+/-): 0.2147 % / 1.0815 % ||T1||/||T2|| : 8.7261 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 | 33 | | 0.980057 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.037843 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.028493 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.033112 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.028493 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.033112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4149 % Double Excitation Contribution (+/-): 0.1133 % / 0.4717 % ||T1||/||T2|| : 13.0354 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 | 34 | | 0.828372 | | 2 2 | 1 2 | 44 | | -0.362597 | | 3 3 | 1 2 | 50 | | -0.362597 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018032 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017012 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.015758 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017012 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.015758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3563 % Double Excitation Contribution (+/-): 0.1172 % / 0.5264 % ||T1||/||T2|| : 12.4243 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 | 34 | | 0.493853 | | 2 2 | 1 2 | 44 | | 0.590576 | | 3 3 | 1 2 | 50 | | 0.590570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006387 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.005986 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.009694 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.008639 | | 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.003956 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004090 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.012461 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005820 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003535 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006345 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007461 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003926 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004677 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.006552 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005167 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004013 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.004535 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.011823 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006375 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.011747 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003831 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.007854 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006013 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005515 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003399 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006134 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003276 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004143 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005820 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003535 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006345 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007461 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003926 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004677 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.006552 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005167 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004013 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.004535 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.011823 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006375 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.011747 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003831 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.007854 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006013 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005515 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003399 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006134 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003276 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004143 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012181 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003611 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003611 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.004969 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006968 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004455 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010749 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007191 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005865 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011686 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.004936 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005609 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007853 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007653 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011590 | | 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003235 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003366 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007625 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013062 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005396 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004719 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003926 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011686 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005515 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011590 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003399 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004719 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.006166 | | 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.004097 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.006444 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.009776 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003817 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.006444 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.009776 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009719 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003817 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006968 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004455 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010749 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003926 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011686 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005515 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011590 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003399 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004719 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007191 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005865 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011686 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.004936 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005609 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007853 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007653 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011590 | | 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003235 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003366 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007625 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013062 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005396 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004719 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.006444 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.009776 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003817 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.006166 | | 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.004097 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.006444 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.009776 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003817 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003209 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.4327077716 11.7745774230 2 0.6500656058 17.6891849618 3 0.8834384489 24.0395830579 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.755470509635416 @@ 2 2 -457.538112675385321 @@ 2 3 -457.304739832345945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1220 % Double Excitation Contribution : 2.8780 % ||T1||/||T2|| : 5.8091 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 | 24 | | 0.982401 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.081149 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.055462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.033929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5172 % Double Excitation Contribution : 2.4828 % ||T1||/||T2|| : 6.2672 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 | 25 | | 0.973332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042609 | | 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.032391 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.048290 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.048654 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032921 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3016 % Double Excitation Contribution : 3.6984 % ||T1||/||T2|| : 5.1028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.962276 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.039199 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.045140 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.068783 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.040121 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.042542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196267 Printed all double excitations greater than 0.038463 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.4173463341 11.3565714461 2 0.6005189185 16.3409510171 3 0.8501383869 23.1334422767 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.770831947101442 @@ 2 2 -457.587659362695888 @@ 2 3 -457.338039894342899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2171 % Double Excitation Contribution (+/-): 0.1635 % / 0.6194 % ||T1||/||T2|| : 11.2573 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 | 24 | | 0.989904 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.031012 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018644 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4775 % Double Excitation Contribution (+/-): 0.0748 % / 0.4477 % ||T1||/||T2|| : 13.7982 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 | 25 | | 0.966973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.021652 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015270 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016872 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0974 % Double Excitation Contribution (+/-): 0.1278 % / 0.7748 % ||T1||/||T2|| : 10.4780 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 | 25 | | 0.202420 | | 1 2 | 3 2 | 26 | | 0.950862 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.019907 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.026010 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.027152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019001 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.4327077716 11.7745774230 2 0.6500656058 17.6891849618 3 0.8834384489 24.0395830579 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.755470509635472 @@ 3 2 -457.538112675385321 @@ 3 3 -457.304739832345945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1220 % Double Excitation Contribution : 2.8780 % ||T1||/||T2|| : 5.8091 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 | 26 | | 0.982401 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.055462 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.081149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.033929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5172 % Double Excitation Contribution : 2.4828 % ||T1||/||T2|| : 6.2672 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 | 27 | | 0.973332 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.032391 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032921 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042609 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.048290 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.048654 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3016 % Double Excitation Contribution : 3.6984 % ||T1||/||T2|| : 5.1028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.962276 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.040121 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.042542 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.039199 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.045140 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.068783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196267 Printed all double excitations greater than 0.038463 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.4173463341 11.3565714461 2 0.6005189185 16.3409510171 3 0.8501383869 23.1334422767 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.770831947101442 @@ 3 2 -457.587659362695888 @@ 3 3 -457.338039894342899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2171 % Double Excitation Contribution (+/-): 0.1635 % / 0.6194 % ||T1||/||T2|| : 11.2573 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 | 26 | | 0.989904 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028654 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.031012 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4775 % Double Excitation Contribution (+/-): 0.0748 % / 0.4477 % ||T1||/||T2|| : 13.7982 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 | 27 | | 0.966973 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015270 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016872 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.021652 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0974 % Double Excitation Contribution (+/-): 0.1278 % / 0.7748 % ||T1||/||T2|| : 10.4780 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 | 27 | | 0.202420 | | 1 3 | 3 2 | 28 | | 0.950862 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.019907 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.026010 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.027152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019001 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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 0.8410814721 22.8869910885 2 0.8420810685 22.9141914913 3 0.9599608428 26.1218633208 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.347096809134200 @@ 4 2 -457.346097212696236 @@ 4 3 -457.228217438380113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3215 % Double Excitation Contribution : 2.6785 % ||T1||/||T2|| : 6.0278 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 | 15 | | -0.694487 | | 3 2 | 1 2 | 9 | | 0.694487 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007477 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019802 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007477 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009725 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009725 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023908 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006712 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019802 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023908 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006712 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014470 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.009142 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030269 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030269 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006786 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012626 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021214 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021214 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014471 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009021 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010600 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030269 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021214 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006786 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014471 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014470 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012626 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009021 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.009142 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030269 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021214 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010600 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029569 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.019061 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023584 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014686 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.008693 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029569 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029569 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014686 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.019061 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.019061 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.008693 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029569 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.019061 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023584 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023584 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023584 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021524 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.018835 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021524 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.024500 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010073 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012205 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013983 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010304 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.018835 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.024500 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.006993 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007085 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007477 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012205 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021524 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.018835 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021524 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.024500 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.006993 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013983 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010304 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018835 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.024500 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010073 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007477 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012205 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007085 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.006546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1381 % Double Excitation Contribution : 2.8619 % ||T1||/||T2|| : 5.8259 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 | 15 | | 0.695183 | | 3 2 | 1 2 | 9 | | 0.695183 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.046779 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.034373 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.034373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197117 Printed all double excitations greater than 0.033834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3505 % Double Excitation Contribution : 2.6495 % ||T1||/||T2|| : 6.0616 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 | 16 | | 0.695076 | | 3 2 | 2 2 | 10 | | -0.695076 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012866 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012866 | | 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.009051 | | 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.009051 | | 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.014724 | | 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015722 | | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032378 | | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009156 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032378 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.007562 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011035 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.026147 | | 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.029953 | | 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.029953 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032378 | | 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.029953 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.007562 | | 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.014724 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011035 | | 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015722 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.026147 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032378 | | 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.029953 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009156 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.014302 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016054 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007487 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013582 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.014302 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.014302 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016054 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016054 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.014302 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016054 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007487 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013582 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007487 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007487 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013582 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013582 | | 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023183 | | 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.023652 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010413 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022197 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.011463 | | 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.012209 | | 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023183 | | 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.006795 | | 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.008250 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.010396 | | 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014690 | | 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011500 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.008739 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.007895 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010413 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008259 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009638 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.023111 | | 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.023652 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.010396 | | 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.011778 | | 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.012882 | | 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.019883 | | 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023183 | | 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.023652 | | 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007424 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010413 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008259 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.008739 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.007895 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010413 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022197 | | 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007424 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.011463 | | 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.012209 | | 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023183 | | 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.006795 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.010396 | | 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.019883 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009638 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.023111 | | 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.023652 | | 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.008250 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.010396 | | 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014690 | | 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.011778 | | 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.012882 | | 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.197333 Printed all double excitations greater than 0.006511 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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 0.8062282660 21.9385871060 2 0.8415608443 22.9000354697 3 0.9184925709 24.9934542418 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.381950015250993 @@ 4 2 -457.346617436931467 @@ 4 3 -457.269685710272711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4001 % Double Excitation Contribution (+/-): 0.0943 % / 0.5055 % ||T1||/||T2|| : 12.8726 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 | 15 | | 0.700112 | | 3 2 | 1 2 | 9 | | 0.700112 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003491 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009400 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003491 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004698 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004577 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004698 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011120 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003247 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004577 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009400 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011120 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003247 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008236 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.007157 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007691 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006205 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005108 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014791 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003368 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.005668 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005927 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007763 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003374 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004632 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010614 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006720 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003803 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003106 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003730 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004940 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005108 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014791 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003368 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004632 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010614 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006720 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008236 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.005668 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003803 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.007157 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005927 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003106 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007691 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007763 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003730 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006205 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004940 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003374 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007821 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004558 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004588 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007484 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.004684 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.014309 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007821 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007484 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.009562 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003098 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.004684 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013988 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.014309 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.009562 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006308 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011574 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004558 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003098 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008514 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011574 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004588 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004015 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004366 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.010931 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012824 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003679 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.003953 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003397 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006890 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006265 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006027 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009415 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006586 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004375 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004490 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006528 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003879 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.005987 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004524 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003471 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003911 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005091 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004524 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003471 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003911 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.004015 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004366 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.010931 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006586 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004375 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003397 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006890 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006265 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006027 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009415 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012824 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003679 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005091 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.003953 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003879 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.005987 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004490 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.003098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0953 % Double Excitation Contribution (+/-): 0.1229 % / 0.7818 % ||T1||/||T2|| : 10.4658 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 | 15 | | 0.701165 | | 3 2 | 1 2 | 9 | | -0.701165 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.030441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4807 % Double Excitation Contribution (+/-): 0.0626 % / 0.4568 % ||T1||/||T2|| : 13.8401 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 | 16 | | 0.695484 | | 3 2 | 2 2 | 10 | | 0.695484 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016543 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014413 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -458.1881782812104689 Iter. 1: Coupled cluster CC3 energy : -458.1902877844320301 Iter. 2: Coupled cluster CC3 energy : -458.1904149674899713 Iter. 3: Coupled cluster CC3 energy : -458.1904347868423315 Iter. 4: Coupled cluster CC3 energy : -458.1904345310592248 Iter. 5: Coupled cluster CC3 energy : -458.1904346332470368 Iter. 6: Coupled cluster CC3 energy : -458.1904346294910511 CC3 energy converged to within 0.10D-07 is -458.190434629491 Final 2-norm of the CC vector function: 1.64248177D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.0196401637 Total RSTAR energy: -458.1881782812 Total CC3 energy: -458.1904346295 +--------------------------------------------+ ! 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: 2705 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= 0.842081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6003257610 16.3356949343 2 0.8103134617 22.0497509360 3 0.8397707030 22.8513232471 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.590108868470452 @@ 1 2 -457.380121167820448 @@ 1 3 -457.350663926507934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5589 % Double Excitation Contribution : 5.4411 % ||T1||/||T2|| : 4.1688 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 | 33 | | 0.969314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.090121 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.060427 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.070898 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.060427 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.070898 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047751 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.194483 Printed all double excitations greater than 0.046652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4956 % Double Excitation Contribution : 4.5044 % ||T1||/||T2|| : 4.6044 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 | 34 | | 0.884574 | | 2 2 | 1 2 | 44 | | 0.258485 | | 3 3 | 1 2 | 50 | | 0.258485 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.084306 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048371 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.045421 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.045421 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048371 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.045421 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.045421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195444 Printed all double excitations greater than 0.042447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1661 % Double Excitation Contribution : 2.8339 % ||T1||/||T2|| : 5.8555 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 | 44 | | -0.695255 | | 3 3 | 1 2 | 50 | | 0.695255 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.034349 | | 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.037049 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.034349 | | 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.037049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197146 Printed all double excitations greater than 0.033669 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= 0.839771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600326 16.335700 2 0.810314 22.049777 3 0.839773 22.851378 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -457.350661932016749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5589 % Double Excitation Contribution : 5.4411 % ||T1||/||T2|| : 4.1688 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 | 33 | | 0.969314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.090121 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.060427 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.070898 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.060427 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.070898 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047751 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.194483 Printed all double excitations greater than 0.046652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4956 % Double Excitation Contribution : 4.5044 % ||T1||/||T2|| : 4.6044 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 | 34 | | 0.884574 | | 2 2 | 1 2 | 44 | | 0.258485 | | 3 3 | 1 2 | 50 | | 0.258485 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.084306 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048371 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.045421 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.045421 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048371 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.045421 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.045421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195444 Printed all double excitations greater than 0.042447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1661 % Double Excitation Contribution : 2.8339 % ||T1||/||T2|| : 5.8555 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 | 44 | | -0.695255 | | 3 3 | 1 2 | 50 | | 0.695255 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.034349 | | 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.037049 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.034349 | | 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.037049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197146 Printed all double excitations greater than 0.033669 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= 0.810314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600340 16.336091 2 0.810331 22.050241 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -457.380103167584878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5651 % Double Excitation Contribution : 5.4349 % ||T1||/||T2|| : 4.1713 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 | 33 | | 0.969346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.090065 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.060369 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.070860 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.060369 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.070860 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047728 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.194489 Printed all double excitations greater than 0.046626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4987 % Double Excitation Contribution : 4.5013 % ||T1||/||T2|| : 4.6060 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 | 34 | | 0.884601 | | 2 2 | 1 2 | 44 | | 0.258472 | | 3 3 | 1 2 | 50 | | 0.258472 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.084279 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048355 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.045407 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.045407 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048355 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.045407 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.045407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042433 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600423 16.338336 Converged root to diff. -0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -457.590011829174330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6063 % Double Excitation Contribution : 5.3937 % ||T1||/||T2|| : 4.1881 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 | 33 | | 0.969558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.089713 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.059981 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.070602 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.059981 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.070602 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047551 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194532 Printed all double excitations greater than 0.046448 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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= 0.777676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5856985618 15.9376685951 2 0.7261638310 19.7599230059 3 0.7765417538 21.1307760177 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.604736067738656 @@ 1 2 -457.464270798446250 @@ 1 3 -457.413892875693989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5413 % Double Excitation Contribution (+/-): 0.2426 % / 1.2161 % ||T1||/||T2|| : 8.2192 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 | 33 | | 0.979189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040423 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.031075 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035128 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.031075 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.024155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3829 % Double Excitation Contribution (+/-): 0.1192 % / 0.4979 % ||T1||/||T2|| : 12.6907 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 | 34 | | 0.823800 | | 2 2 | 1 2 | 44 | | -0.367875 | | 3 3 | 1 2 | 50 | | -0.367875 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018658 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017419 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016266 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017419 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3062 % Double Excitation Contribution (+/-): 0.1237 % / 0.5701 % ||T1||/||T2|| : 11.9636 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 | 34 | | 0.498863 | | 2 2 | 1 2 | 44 | | 0.588485 | | 3 3 | 1 2 | 50 | | 0.588481 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006711 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.006347 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010057 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.008949 | | 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.004084 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004184 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.013042 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005995 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003705 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006561 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007734 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003831 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.005306 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.007393 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005348 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004230 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005087 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.012365 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006721 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.012412 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003870 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008201 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006292 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005482 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003459 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006306 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004244 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005995 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003705 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006561 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007734 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003831 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.005306 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.007392 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005348 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004230 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005087 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.012365 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006721 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.012412 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003870 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008201 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006292 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005482 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003459 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006306 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004244 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012398 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003672 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003672 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005196 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007099 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004604 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.011034 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007345 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005963 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011881 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005064 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005862 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008391 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007852 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011824 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003341 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.008391 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013657 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005643 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004745 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003831 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011881 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005482 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011824 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003459 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004745 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.006894 | | 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.004423 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.007013 | | 1 1 2 2 | 3 2 2 2 | 26 25 | (-) 1728 | -0.003467 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.010248 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004034 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.007013 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.010248 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009899 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004034 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007099 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004604 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.011034 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003831 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011881 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005482 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011824 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003459 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004745 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007345 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005963 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011881 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005064 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005862 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008391 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007852 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011824 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003341 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.008391 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013657 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005643 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004745 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.007013 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.010248 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004034 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.006894 | | 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.004423 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.007013 | | 1 1 3 3 | 3 2 2 2 | 28 27 | (-) 2344 | -0.003467 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.010248 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004034 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.003332 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= 0.776542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585698 15.937646 2 0.726164 19.759932 3 0.776542 21.130784 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 -457.413892575016916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5413 % Double Excitation Contribution (+/-): 0.2426 % / 1.2161 % ||T1||/||T2|| : 8.2192 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 | 33 | | 0.979189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040423 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.031075 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035128 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.031075 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.024155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3829 % Double Excitation Contribution (+/-): 0.1192 % / 0.4979 % ||T1||/||T2|| : 12.6907 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 | 34 | | 0.823802 | | 2 2 | 1 2 | 44 | | -0.367872 | | 3 3 | 1 2 | 50 | | -0.367872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018658 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017419 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016266 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017419 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3062 % Double Excitation Contribution (+/-): 0.1237 % / 0.5701 % ||T1||/||T2|| : 11.9636 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 | 34 | | 0.498860 | | 2 2 | 1 2 | 44 | | 0.588487 | | 3 3 | 1 2 | 50 | | 0.588483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006711 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.006347 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010057 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.008949 | | 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.004084 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004184 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.013042 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005995 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003705 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006561 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007734 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003831 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.005306 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.007392 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005348 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004230 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005087 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.012365 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006721 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.012412 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003870 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008201 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006292 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005482 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003459 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006306 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004244 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005995 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003705 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006561 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007734 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003831 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.005306 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.007392 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005348 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004230 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005087 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.012365 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006721 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.012412 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003870 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008201 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006292 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005482 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003459 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006306 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004244 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012398 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003672 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003672 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005196 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007099 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004604 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.011034 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007345 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005964 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011881 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005064 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005862 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008391 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007852 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011824 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003341 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.008391 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013657 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005643 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004745 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003831 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011881 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005482 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011824 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003459 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004745 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.006894 | | 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.004423 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.007013 | | 1 1 2 2 | 3 2 2 2 | 26 25 | (-) 1728 | -0.003467 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.010248 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004034 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.007013 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.010248 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009899 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004034 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007099 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004604 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.011034 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003831 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011881 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005482 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011824 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003459 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004745 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007345 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005963 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011881 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005064 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005862 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008391 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007852 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011824 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003341 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.008391 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013657 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005643 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004745 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.007013 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.010248 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004034 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.006894 | | 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.004423 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.007013 | | 1 1 3 3 | 3 2 2 2 | 28 27 | (-) 2344 | -0.003467 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.010248 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004034 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.003332 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= 0.726164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585713 15.938066 2 0.726179 19.760325 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -457.464256040180771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5439 % Double Excitation Contribution (+/-): 0.2421 % / 1.2140 % ||T1||/||T2|| : 8.2265 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 | 33 | | 0.979206 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040386 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.031031 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035102 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.031031 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.024134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3829 % Double Excitation Contribution (+/-): 0.1192 % / 0.4979 % ||T1||/||T2|| : 12.6907 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 | 34 | | 0.823801 | | 2 2 | 1 2 | 44 | | -0.367873 | | 3 3 | 1 2 | 50 | | -0.367873 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018658 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017419 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016266 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017419 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015711 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.585713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585757 15.939258 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -457.604677659149957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5514 % Double Excitation Contribution (+/-): 0.2408 % / 1.2078 % ||T1||/||T2|| : 8.2480 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 | 33 | | 0.979247 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040276 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.030901 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035017 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.030901 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024072 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.883438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4318793538 11.7520350286 2 0.6482285476 17.6391960660 3 0.8821458469 24.0044095680 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.758555275691833 @@ 2 2 -457.542206081841357 @@ 2 3 -457.308288782634293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8321 % Double Excitation Contribution : 3.1679 % ||T1||/||T2|| : 5.5287 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 | 24 | | 0.980877 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.086045 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.060007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196807 Printed all double excitations greater than 0.035597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3566 % Double Excitation Contribution : 2.6434 % ||T1||/||T2|| : 6.0687 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 | 25 | | 0.972499 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043571 | | 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033329 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050221 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051230 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.033420 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.033420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197339 Printed all double excitations greater than 0.032517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9908 % Double Excitation Contribution : 4.0092 % ||T1||/||T2|| : 4.8931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.960146 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042691 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.047619 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.071468 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.041720 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195950 Printed all double excitations greater than 0.040046 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= 0.882146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431880 11.752045 2 0.648230 17.639223 3 0.882146 24.004425 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 -457.308288224152477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8321 % Double Excitation Contribution : 3.1679 % ||T1||/||T2|| : 5.5287 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 | 24 | | 0.980877 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.086045 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.060007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196807 Printed all double excitations greater than 0.035597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3566 % Double Excitation Contribution : 2.6434 % ||T1||/||T2|| : 6.0687 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 | 25 | | 0.972499 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043571 | | 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033329 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050221 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051230 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.033420 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.033420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197339 Printed all double excitations greater than 0.032517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9908 % Double Excitation Contribution : 4.0092 % ||T1||/||T2|| : 4.8931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.960147 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042691 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.047619 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.071468 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.041720 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195950 Printed all double excitations greater than 0.040046 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= 0.648230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431983 11.754845 2 0.648405 17.644009 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= 0.648405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431983 11.754843 2 0.648405 17.644006 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 -457.542029337241843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8552 % Double Excitation Contribution : 3.1448 % ||T1||/||T2|| : 5.5496 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 | 24 | | 0.981001 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.085639 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.059619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196830 Printed all double excitations greater than 0.035467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3679 % Double Excitation Contribution : 2.6321 % ||T1||/||T2|| : 6.0821 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 | 25 | | 0.972566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043501 | | 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033272 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050105 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051022 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.033385 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.033385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197350 Printed all double excitations greater than 0.032448 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432069 11.757197 Converged root to diff. -0.000086 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -457.758365584034436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8734 % Double Excitation Contribution : 3.1266 % ||T1||/||T2|| : 5.5663 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 | 24 | | 0.981096 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.085316 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.059315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035364 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.850138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4166567312 11.3378063972 2 0.5991023833 16.3024051320 3 0.8492193695 23.1084345433 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.773777898259425 @@ 2 2 -457.591332246230706 @@ 2 3 -457.341215259942032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1376 % Double Excitation Contribution (+/-): 0.1807 % / 0.6817 % ||T1||/||T2|| : 10.7215 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 | 24 | | 0.989414 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032870 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020338 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4484 % Double Excitation Contribution (+/-): 0.0776 % / 0.4740 % ||T1||/||T2|| : 13.4274 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 | 25 | | 0.966747 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022483 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015696 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.017128 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.017128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0179 % Double Excitation Contribution (+/-): 0.1391 % / 0.8430 % ||T1||/||T2|| : 10.0411 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 | 25 | | 0.204083 | | 1 2 | 3 2 | 26 | | 0.949686 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021650 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027330 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.028232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019820 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= 0.849219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416657 11.337802 2 0.599103 16.302418 3 0.849219 23.108435 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 -457.341215251578944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1376 % Double Excitation Contribution (+/-): 0.1807 % / 0.6817 % ||T1||/||T2|| : 10.7215 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 | 24 | | 0.989414 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032870 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020338 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4484 % Double Excitation Contribution (+/-): 0.0776 % / 0.4739 % ||T1||/||T2|| : 13.4274 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 | 25 | | 0.966748 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022483 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015696 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.017128 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.017128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0179 % Double Excitation Contribution (+/-): 0.1391 % / 0.8430 % ||T1||/||T2|| : 10.0412 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 | 25 | | 0.204082 | | 1 2 | 3 2 | 26 | | 0.949686 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021650 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027330 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.028232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019820 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= 0.599103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416754 11.340449 2 0.599267 16.306893 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= 0.599267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416754 11.340450 2 0.599267 16.306891 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 -457.591167388571307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1442 % Double Excitation Contribution (+/-): 0.1792 % / 0.6766 % ||T1||/||T2|| : 10.7634 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 | 24 | | 0.989458 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032707 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020178 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4506 % Double Excitation Contribution (+/-): 0.0773 % / 0.4721 % ||T1||/||T2|| : 13.4539 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 | 25 | | 0.966781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022423 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015670 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.017108 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.017108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014825 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.416754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416820 11.342260 Converged root to diff. -0.000067 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -457.773614240166182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1483 % Double Excitation Contribution (+/-): 0.1783 % / 0.6734 % ||T1||/||T2|| : 10.7894 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 | 24 | | 0.989483 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032612 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020088 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018458 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.883438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4318793538 11.7520350286 2 0.6482285476 17.6391960660 3 0.8821458469 24.0044095680 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.758555275691833 @@ 3 2 -457.542206081841357 @@ 3 3 -457.308288782634349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8321 % Double Excitation Contribution : 3.1679 % ||T1||/||T2|| : 5.5287 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 | 26 | | 0.980877 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.060007 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.086045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196807 Printed all double excitations greater than 0.035597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3566 % Double Excitation Contribution : 2.6434 % ||T1||/||T2|| : 6.0687 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 | 27 | | 0.972499 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033329 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.033420 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043571 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050221 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051230 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.033420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197339 Printed all double excitations greater than 0.032517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9908 % Double Excitation Contribution : 4.0092 % ||T1||/||T2|| : 4.8931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.960146 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.041720 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043564 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042691 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.047619 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.071468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195950 Printed all double excitations greater than 0.040046 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= 0.882146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431880 11.752045 2 0.648230 17.639223 3 0.882146 24.004425 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 -457.308288224152477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8321 % Double Excitation Contribution : 3.1679 % ||T1||/||T2|| : 5.5287 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 | 26 | | 0.980877 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.060007 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.086045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196807 Printed all double excitations greater than 0.035597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3566 % Double Excitation Contribution : 2.6434 % ||T1||/||T2|| : 6.0687 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 | 27 | | 0.972499 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033329 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.033420 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043571 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050221 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051230 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.033420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197339 Printed all double excitations greater than 0.032517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9908 % Double Excitation Contribution : 4.0092 % ||T1||/||T2|| : 4.8931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.960147 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.041720 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043564 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042691 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.047619 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.071468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195950 Printed all double excitations greater than 0.040046 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= 0.648230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431983 11.754845 2 0.648405 17.644009 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= 0.648405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431983 11.754843 2 0.648405 17.644006 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 -457.542029337241843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8552 % Double Excitation Contribution : 3.1448 % ||T1||/||T2|| : 5.5496 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 | 26 | | 0.981001 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.059619 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.085639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196830 Printed all double excitations greater than 0.035467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3679 % Double Excitation Contribution : 2.6321 % ||T1||/||T2|| : 6.0821 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 | 27 | | 0.972566 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033272 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.033385 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043501 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050105 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051022 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.033385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197350 Printed all double excitations greater than 0.032448 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432069 11.757197 Converged root to diff. -0.000086 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -457.758365584034436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8734 % Double Excitation Contribution : 3.1266 % ||T1||/||T2|| : 5.5663 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 | 26 | | 0.981096 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.059315 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.085316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035364 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.850138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4166567312 11.3378063972 2 0.5991023833 16.3024051320 3 0.8492193695 23.1084345433 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.773777898259425 @@ 3 2 -457.591332246230706 @@ 3 3 -457.341215259942032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1376 % Double Excitation Contribution (+/-): 0.1807 % / 0.6817 % ||T1||/||T2|| : 10.7215 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 | 26 | | 0.989414 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030919 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032870 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4484 % Double Excitation Contribution (+/-): 0.0776 % / 0.4740 % ||T1||/||T2|| : 13.4274 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 | 27 | | 0.966747 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015696 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.017128 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022483 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.017128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0179 % Double Excitation Contribution (+/-): 0.1391 % / 0.8430 % ||T1||/||T2|| : 10.0411 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 | 27 | | 0.204083 | | 1 3 | 3 2 | 28 | | 0.949686 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021650 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.027330 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.028232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019820 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= 0.849219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416657 11.337802 2 0.599103 16.302418 3 0.849219 23.108435 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 -457.341215251578944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1376 % Double Excitation Contribution (+/-): 0.1807 % / 0.6817 % ||T1||/||T2|| : 10.7215 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 | 26 | | 0.989414 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030919 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032870 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4484 % Double Excitation Contribution (+/-): 0.0776 % / 0.4739 % ||T1||/||T2|| : 13.4274 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 | 27 | | 0.966748 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015696 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.017128 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022483 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.017128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0179 % Double Excitation Contribution (+/-): 0.1391 % / 0.8430 % ||T1||/||T2|| : 10.0412 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 | 27 | | 0.204082 | | 1 3 | 3 2 | 28 | | 0.949686 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021650 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.027330 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.028232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019820 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= 0.599103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416754 11.340449 2 0.599267 16.306893 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= 0.599267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416754 11.340450 2 0.599267 16.306891 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 -457.591167388571307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1442 % Double Excitation Contribution (+/-): 0.1792 % / 0.6766 % ||T1||/||T2|| : 10.7634 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 | 26 | | 0.989458 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030720 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032707 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4506 % Double Excitation Contribution (+/-): 0.0773 % / 0.4721 % ||T1||/||T2|| : 13.4539 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 | 27 | | 0.966781 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015670 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.017108 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022423 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.017108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014825 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.416754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416820 11.342260 Converged root to diff. -0.000067 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -457.773614240166182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1483 % Double Excitation Contribution (+/-): 0.1783 % / 0.6734 % ||T1||/||T2|| : 10.7894 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 | 26 | | 0.989483 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030607 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032612 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018458 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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= 0.959961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8391089571 22.8333162248 2 0.8396448109 22.8478975480 3 0.9581462050 26.0724845130 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.351325672423513 @@ 4 2 -457.350789818640237 @@ 4 3 -457.232288424513115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1565 % Double Excitation Contribution : 2.8435 % ||T1||/||T2|| : 5.8453 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 | 15 | | -0.693782 | | 3 2 | 1 2 | 9 | | 0.693782 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007762 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020105 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007762 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010138 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010138 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024553 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020105 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024553 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014866 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.009419 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030794 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030794 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007340 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013191 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021599 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021599 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014891 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009301 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010743 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030794 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021599 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007340 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014891 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014866 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013191 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009301 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.009419 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030794 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021599 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010743 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.030066 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020075 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023929 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018291 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009597 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.030066 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.030066 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018291 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020075 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020075 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009597 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.030066 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020075 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023929 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023929 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023929 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.022185 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019531 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.022185 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.025153 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010341 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006879 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012660 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.014496 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010650 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019531 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.025153 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007420 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007555 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007827 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012660 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.022185 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019531 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.022185 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.025153 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007420 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.014496 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010650 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019531 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.025153 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010341 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006879 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007827 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012660 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007555 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197136 Printed all double excitations greater than 0.006745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5907 % Double Excitation Contribution : 3.4093 % ||T1||/||T2|| : 5.3227 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 | 15 | | 0.693196 | | 3 2 | 1 2 | 9 | | 0.693196 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.070107 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.037272 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.037272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196561 Printed all double excitations greater than 0.036929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2273 % Double Excitation Contribution : 2.7727 % ||T1||/||T2|| : 5.9216 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 | 16 | | 0.694411 | | 3 2 | 2 2 | 10 | | -0.694411 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012972 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012972 | | 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.009001 | | 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.009001 | | 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.015214 | | 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.016048 | | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032968 | | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009404 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032968 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.008057 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011414 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.026906 | | 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.030621 | | 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.030621 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032968 | | 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.030621 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.008057 | | 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.015214 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011414 | | 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.016048 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.026906 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032968 | | 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.030621 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009404 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.015173 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016297 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007668 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013527 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.015173 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.015173 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016297 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016297 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.015173 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016297 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007668 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013527 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007668 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007668 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013527 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013527 | | 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023842 | | 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024440 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010942 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022614 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.011872 | | 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.012356 | | 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023842 | | 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.007029 | | 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.008235 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.010505 | | 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014806 | | 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011562 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009539 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008156 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010942 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008394 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009783 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.023559 | | 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024440 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.010505 | | 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.011986 | | 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013000 | | 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020051 | | 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023842 | | 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024440 | | 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007565 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010942 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008394 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009539 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008156 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010942 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022614 | | 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007565 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.011872 | | 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.012356 | | 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023842 | | 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.007029 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.010505 | | 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020051 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009783 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.023559 | | 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024440 | | 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.008235 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.010505 | | 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014806 | | 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.011986 | | 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013000 | | 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.006661 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= 0.958146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839110 22.833352 2 0.839647 22.847951 3 0.958148 26.072521 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -457.232287074368401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1565 % Double Excitation Contribution : 2.8435 % ||T1||/||T2|| : 5.8453 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 | 15 | | -0.693782 | | 3 2 | 1 2 | 9 | | 0.693782 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007762 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020105 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007762 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010138 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010138 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024553 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020105 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024553 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014866 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.009419 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030794 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030794 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007340 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013191 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021599 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021599 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014891 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009301 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010743 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030794 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021599 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007340 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014891 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014866 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013191 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009301 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.009419 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030794 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021599 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010743 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.030066 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020075 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023929 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018291 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009597 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.030066 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.030066 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018291 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020075 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020075 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009597 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.030066 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020075 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023929 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023929 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023929 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.022185 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019531 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.022185 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.025153 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010341 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006879 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012660 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.014496 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010650 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019531 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.025153 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007420 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007555 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007827 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012660 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.022185 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019531 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.022185 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.025153 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007420 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.014496 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010650 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019531 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.025153 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010341 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006879 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007827 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012660 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007555 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197136 Printed all double excitations greater than 0.006745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5907 % Double Excitation Contribution : 3.4093 % ||T1||/||T2|| : 5.3227 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 | 15 | | 0.693196 | | 3 2 | 1 2 | 9 | | 0.693196 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.070107 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.037272 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.037272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196561 Printed all double excitations greater than 0.036929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2273 % Double Excitation Contribution : 2.7727 % ||T1||/||T2|| : 5.9216 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 | 16 | | 0.694412 | | 3 2 | 2 2 | 10 | | -0.694412 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012972 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012972 | | 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.009001 | | 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.009001 | | 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.015214 | | 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.016048 | | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032968 | | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009404 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032968 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.008057 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011414 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.026906 | | 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.030621 | | 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.030621 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032968 | | 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.030621 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.008057 | | 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.015214 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011414 | | 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.016048 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.026906 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032968 | | 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.030621 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009404 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.015173 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016297 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007668 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013527 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.015173 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.015173 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016297 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016297 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.015173 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016297 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007668 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013527 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007668 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007668 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013527 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013527 | | 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023842 | | 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024440 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010942 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022614 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.011872 | | 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.012356 | | 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023842 | | 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.007029 | | 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.008235 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.010505 | | 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014806 | | 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011562 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009539 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008156 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010942 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008394 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009783 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.023559 | | 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024440 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.010505 | | 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.011986 | | 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013000 | | 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020052 | | 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023842 | | 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024440 | | 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007565 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010942 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008394 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009539 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008156 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010942 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022614 | | 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007565 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.011872 | | 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.012356 | | 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023842 | | 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.007029 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.010505 | | 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020052 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009783 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.023559 | | 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024440 | | 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.008235 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.010505 | | 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014806 | | 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.011986 | | 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013000 | | 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.006661 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= 0.839647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839201 22.835814 2 0.839774 22.851405 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= 0.839774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839201 22.835811 2 0.839774 22.851402 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -457.350661049828091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1627 % Double Excitation Contribution : 2.8373 % ||T1||/||T2|| : 5.8519 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 | 15 | | -0.693809 | | 3 2 | 1 2 | 9 | | 0.693809 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007757 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020096 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007757 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010126 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010126 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024531 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020096 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024531 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014854 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.009411 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030778 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030778 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007323 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013171 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021584 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021584 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014882 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009292 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010740 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030778 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021584 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007323 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014882 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014854 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013171 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009292 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.009411 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030778 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021584 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010740 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.030040 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020048 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023921 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018098 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009570 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.030040 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.030040 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018098 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020048 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020048 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009570 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.030040 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020048 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023921 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023921 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023921 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.022165 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019510 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.022165 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.025125 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010335 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006869 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012652 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.014459 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010642 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019510 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.025125 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007407 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007528 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007818 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012652 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.022165 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019510 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.022165 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.025125 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007407 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.014459 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010642 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019510 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.025125 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010335 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006869 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007818 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012652 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007528 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197142 Printed all double excitations greater than 0.006738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6253 % Double Excitation Contribution : 3.3747 % ||T1||/||T2|| : 5.3509 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 | 15 | | 0.693325 | | 3 2 | 1 2 | 9 | | 0.693325 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.068468 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.036940 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.036940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196596 Printed all double excitations greater than 0.036741 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.839201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839201 22.835822 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -457.351233590932793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1627 % Double Excitation Contribution : 2.8373 % ||T1||/||T2|| : 5.8519 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 | 15 | | -0.693809 | | 3 2 | 1 2 | 9 | | 0.693809 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007757 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020096 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007757 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010126 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010126 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024531 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020096 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024531 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014854 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.009411 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030778 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030778 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007323 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013171 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021584 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021584 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014882 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009292 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010740 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030778 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021584 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007323 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014882 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014854 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013171 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009292 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.009411 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030778 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021584 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010740 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.030040 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020048 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023921 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018098 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009570 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.030040 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.030040 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018098 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020048 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020048 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009570 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.030040 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020048 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023921 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023921 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023921 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.022165 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019510 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.022165 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.025125 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010335 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006869 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012652 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.014459 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010642 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019510 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.025125 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007407 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007528 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007818 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012652 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.022165 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019510 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.022165 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.025125 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007407 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.014459 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010642 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019510 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.025125 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010335 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006869 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007818 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012652 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007528 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197142 Printed all double excitations greater than 0.006738 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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= 0.918493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8042725395 21.8853690814 2 0.8390819232 22.8325805951 3 0.9168844968 24.9496963174 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.386162090009520 @@ 4 2 -457.351352706316845 @@ 4 3 -457.273550132735579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3565 % Double Excitation Contribution (+/-): 0.0975 % / 0.5460 % ||T1||/||T2|| : 12.4255 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 | 15 | | 0.699909 | | 3 2 | 1 2 | 9 | | 0.699909 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003611 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009593 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003611 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004887 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004591 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004887 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011443 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003218 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004591 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009593 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011443 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003218 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008532 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.007358 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007822 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006366 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005017 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.015045 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003435 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.003286 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006028 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006082 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007982 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003349 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004557 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010781 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007319 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003937 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003250 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003789 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005152 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005017 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.015045 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003435 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004557 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010781 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.003286 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007319 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008532 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006028 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003937 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.007358 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006082 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003250 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007822 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007982 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003789 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006366 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005152 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003349 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.008009 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004576 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004666 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009321 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005351 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015252 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.008009 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009321 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010100 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003396 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005351 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.014308 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015252 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010100 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006467 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011890 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004576 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003396 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008712 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011890 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004666 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004061 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004360 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011209 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.013276 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003660 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004099 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003227 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003784 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.007092 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006433 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006227 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009699 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006649 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004598 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004551 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003289 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006847 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003950 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006166 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004579 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003565 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003925 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005204 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004579 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003565 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003925 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.004061 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004360 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011209 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006649 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004598 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003784 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.007092 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006433 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006227 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009699 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.013276 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003660 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005204 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004099 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003950 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006166 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004551 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003289 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006847 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8126 % Double Excitation Contribution (+/-): 0.1473 % / 1.0401 % ||T1||/||T2|| : 9.1223 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 | 15 | | 0.700157 | | 3 2 | 1 2 | 9 | | -0.700157 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.051703 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.022573 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022706 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.022573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4569 % Double Excitation Contribution (+/-): 0.0651 % / 0.4780 % ||T1||/||T2|| : 13.5320 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 | 16 | | 0.695255 | | 3 2 | 2 2 | 10 | | 0.695255 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016778 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014740 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= 0.916884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804273 21.885393 2 0.839083 22.832608 3 0.916885 24.949721 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -457.273549240429475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3565 % Double Excitation Contribution (+/-): 0.0975 % / 0.5460 % ||T1||/||T2|| : 12.4255 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 | 15 | | 0.699910 | | 3 2 | 1 2 | 9 | | 0.699910 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003611 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009593 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003611 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004887 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004591 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004887 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011443 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003218 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004591 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009593 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011443 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003218 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008532 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.007358 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007822 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006366 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005017 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.015045 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003435 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.003286 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006028 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006082 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007982 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003349 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004557 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010781 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007319 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003937 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003250 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003789 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005152 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005017 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.015045 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003435 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004557 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010781 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.003286 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007319 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008532 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006028 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003937 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.007358 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006082 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003250 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007822 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007982 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003789 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006366 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005152 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003349 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.008009 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004576 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004666 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009321 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005351 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015252 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.008009 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009321 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010100 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003396 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005351 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.014308 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015252 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010100 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006467 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011890 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004576 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003396 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008712 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011890 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004666 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004061 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004360 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011209 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.013276 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003660 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004099 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003227 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003784 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.007092 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006433 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006227 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009699 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006649 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004598 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004551 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003289 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006847 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003950 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006166 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004579 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003565 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003925 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005204 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004579 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003565 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003925 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.004061 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004360 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011209 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006649 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004598 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003784 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.007092 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006433 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006227 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009699 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.013276 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003660 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005204 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004099 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003950 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006166 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004551 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003289 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006847 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8126 % Double Excitation Contribution (+/-): 0.1473 % / 1.0401 % ||T1||/||T2|| : 9.1223 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 | 15 | | 0.700157 | | 3 2 | 1 2 | 9 | | -0.700157 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.051703 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.022573 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022706 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.022573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4569 % Double Excitation Contribution (+/-): 0.0651 % / 0.4780 % ||T1||/||T2|| : 13.5320 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 | 16 | | 0.695255 | | 3 2 | 2 2 | 10 | | 0.695255 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016778 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014740 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= 0.839083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804334 21.887037 2 0.839180 22.835262 Converged root to diff. -0.000098 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -457.351254161972804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3574 % Double Excitation Contribution (+/-): 0.0974 % / 0.5452 % ||T1||/||T2|| : 12.4346 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 | 15 | | 0.699914 | | 3 2 | 1 2 | 9 | | 0.699914 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003608 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009585 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003608 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004883 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004588 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004883 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011436 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003220 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004588 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009585 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011436 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003220 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008524 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.007354 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007815 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006363 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005015 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.015036 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003435 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.003275 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006018 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006076 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007977 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003351 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004555 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010776 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007307 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003935 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003247 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003789 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005148 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005015 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.015036 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003435 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004555 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010776 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.003275 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007307 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008524 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006018 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003935 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.007354 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006076 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003247 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007815 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007977 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003789 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006363 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005148 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003351 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.008011 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004575 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004663 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009302 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005348 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015228 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.008011 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009302 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010089 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003392 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005348 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.014299 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015228 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010089 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006463 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011884 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004575 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003392 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008706 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011884 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004663 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004059 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004356 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011204 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.013266 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003662 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004098 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003226 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003775 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.007084 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006431 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006225 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009696 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006647 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004595 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004553 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003282 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006843 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003948 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006165 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004576 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003562 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003922 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005201 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004576 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003562 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003922 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.004059 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004356 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011204 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006647 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004595 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003775 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.007084 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006431 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006225 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009696 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.013266 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003662 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005201 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004098 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003948 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006165 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004553 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003282 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006843 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.003206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8278 % Double Excitation Contribution (+/-): 0.1464 % / 1.0257 % ||T1||/||T2|| : 9.1821 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 | 15 | | 0.700215 | | 3 2 | 1 2 | 9 | | -0.700215 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.050576 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.022394 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022552 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.022394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021653 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.804334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804352 21.887529 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -457.386082703008981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3574 % Double Excitation Contribution (+/-): 0.0974 % / 0.5452 % ||T1||/||T2|| : 12.4346 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 | 15 | | 0.699914 | | 3 2 | 1 2 | 9 | | 0.699914 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003608 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009585 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003608 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004883 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004588 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004883 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011436 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003220 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004588 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009585 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011436 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003220 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008524 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.007354 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007815 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006363 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005015 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.015036 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003435 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.003275 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006018 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006076 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007977 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003351 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004555 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010776 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007307 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003935 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003247 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003789 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005148 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005015 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.015036 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003435 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004555 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010776 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.003275 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007307 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008524 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006018 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003935 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.007354 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006076 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003247 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007815 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007977 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003789 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006363 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005148 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003351 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.008011 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004575 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004663 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009302 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005348 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015228 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.008011 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009302 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010089 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003392 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005348 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.014299 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015228 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010089 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006463 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011884 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004575 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003392 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008706 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011884 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004663 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004059 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004356 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011204 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.013266 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003662 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004098 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003226 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003775 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.007084 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006431 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006225 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009696 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006647 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004595 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004553 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003282 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006843 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003948 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006165 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004576 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003562 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003922 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005201 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004576 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003562 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003922 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.004059 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004356 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011204 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006647 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004595 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003775 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.007084 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006431 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006225 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009696 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.013266 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003662 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005201 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004098 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003948 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006165 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004553 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003282 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006843 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.003206 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -458.0196401637 Total MP2 energy: -458.1740167154 Total CC2 energy: -458.1743628002 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6112325 | 16.63248 | 134150.022 | 97.03 | | ^1A1 | 2 | 0.8217307 | 22.36043 | 180349.035 | 97.86 | | ^1A1 | 3 | 0.8473146 | 23.05660 | 185964.055 | 98.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5948188 | 16.18584 | 130547.634 | 99.14 | | ^3A1 | 2 | 0.7309580 | 19.89038 | 160426.747 | 99.68 | | ^3A1 | 3 | 0.7819360 | 21.27756 | 171615.109 | 99.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4359923 | 11.86395 | 95689.246 | 98.01 | | ^1B1 | 2 | 0.6536600 | 17.78699 | 143461.780 | 98.55 | | ^1B1 | 3 | 0.8922911 | 24.28048 | 195835.268 | 98.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4198629 | 11.42505 | 92149.252 | 99.40 | | ^3B1 | 2 | 0.6026790 | 16.39973 | 132272.750 | 99.66 | | ^3B1 | 3 | 0.8578070 | 23.34212 | 188266.877 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4359923 | 11.86395 | 95689.246 | 98.01 | | ^1B2 | 2 | 0.6536600 | 17.78699 | 143461.780 | 98.55 | | ^1B2 | 3 | 0.8922911 | 24.28048 | 195835.268 | 98.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4198629 | 11.42505 | 92149.252 | 99.40 | | ^3B2 | 2 | 0.6026790 | 16.39973 | 132272.750 | 99.66 | | ^3B2 | 3 | 0.8578070 | 23.34212 | 188266.877 | 99.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8470428 | 23.04921 | 185904.404 | 98.63 | | ^1A2 | 2 | 0.8473147 | 23.05661 | 185964.080 | 98.58 | | ^1A2 | 3 | 0.9661219 | 26.28951 | 212039.238 | 98.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8097742 | 22.03508 | 177724.887 | 99.64 | | ^3A2 | 2 | 0.8490853 | 23.10479 | 186352.689 | 99.58 | | ^3A2 | 3 | 0.9221930 | 25.09415 | 202397.974 | 99.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.5631303219 2 ^1A1 -457.3526321281 3 ^1A1 -457.3270482133 1 ^3A1 -457.5795440056 2 ^3A1 -457.4434047515 3 ^3A1 -457.3924268214 1 ^1B1 -457.7383705121 2 ^1B1 -457.5207028267 3 ^1B1 -457.2820716582 1 ^3B1 -457.7544999093 2 ^3B1 -457.5716838024 3 ^3B1 -457.3165557815 1 ^1B2 -457.7383705121 2 ^1B2 -457.5207028267 3 ^1B2 -457.2820716582 1 ^3B2 -457.7544999093 2 ^3B2 -457.5716838024 3 ^3B2 -457.3165557815 1 ^1A2 -457.3273200043 2 ^1A2 -457.3270481003 3 ^1A2 -457.2082409374 1 ^3A2 -457.3645886245 2 ^3A2 -457.3252774639 3 ^3A2 -457.2521697661 Total SCF energy: -458.0196401637 Total RSTAR energy: -458.1743628002 Total CCSD energy: -458.1881782812 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6010954 | 16.35664 | 131925.181 | 95.17 | | ^1A1 | 2 | 0.8113817 | 22.07882 | 178077.701 | 95.85 | | ^1A1 | 3 | 0.8420810 | 22.91419 | 184815.418 | 97.55 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5861593 | 15.95021 | 128647.100 | 98.70 | | ^3A1 | 2 | 0.7271320 | 19.78627 | 159587.024 | 99.41 | | ^3A1 | 3 | 0.7776761 | 21.16164 | 170680.177 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4327078 | 11.77458 | 94968.378 | 97.12 | | ^1B1 | 2 | 0.6500656 | 17.68918 | 142672.908 | 97.52 | | ^1B1 | 3 | 0.8834384 | 24.03958 | 193892.326 | 96.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4173463 | 11.35657 | 91596.932 | 99.22 | | ^3B1 | 2 | 0.6005189 | 16.34095 | 131798.667 | 99.48 | | ^3B1 | 3 | 0.8501384 | 23.13344 | 186583.807 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4327078 | 11.77458 | 94968.378 | 97.12 | | ^1B2 | 2 | 0.6500656 | 17.68918 | 142672.908 | 97.52 | | ^1B2 | 3 | 0.8834384 | 24.03958 | 193892.326 | 96.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4173463 | 11.35657 | 91596.932 | 99.22 | | ^3B2 | 2 | 0.6005189 | 16.34095 | 131798.667 | 99.48 | | ^3B2 | 3 | 0.8501384 | 23.13344 | 186583.807 | 99.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8410815 | 22.88699 | 184596.044 | 97.32 | | ^1A2 | 2 | 0.8420811 | 22.91419 | 184815.430 | 97.14 | | ^1A2 | 3 | 0.9599608 | 26.12186 | 210687.050 | 97.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8062283 | 21.93859 | 176946.650 | 99.40 | | ^3A2 | 2 | 0.8415608 | 22.90004 | 184701.254 | 99.10 | | ^3A2 | 3 | 0.9184926 | 24.99345 | 201585.817 | 99.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.5870829247 2 ^1A1 -457.3767965656 3 ^1A1 -457.3460972679 1 ^3A1 -457.6020189606 2 ^3A1 -457.4610462916 3 ^3A1 -457.4105021672 1 ^1B1 -457.7554705096 2 ^1B1 -457.5381126754 3 ^1B1 -457.3047398323 1 ^3B1 -457.7708319471 2 ^3B1 -457.5876593627 3 ^3B1 -457.3380398943 1 ^1B2 -457.7554705096 2 ^1B2 -457.5381126754 3 ^1B2 -457.3047398323 1 ^3B2 -457.7708319471 2 ^3B2 -457.5876593627 3 ^3B2 -457.3380398943 1 ^1A2 -457.3470968091 2 ^1A2 -457.3460972127 3 ^1A2 -457.2282174384 1 ^3A2 -457.3819500153 2 ^3A2 -457.3466174369 3 ^3A2 -457.2696857103 Total SCF energy: -458.0196401637 Total RSTAR energy: -458.1881782812 Total CC3 energy: -458.1904346295 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6004228 | 16.33834 | 131777.572 | 94.61 | | ^1A1 | 2 | 0.8103315 | 22.05024 | 177847.197 | 95.50 | | ^1A1 | 3 | 0.8397727 | 22.85138 | 184308.802 | 97.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5857570 | 15.93926 | 128558.794 | 98.55 | | ^3A1 | 2 | 0.7261786 | 19.76032 | 159377.777 | 99.38 | | ^3A1 | 3 | 0.7765421 | 21.13078 | 170431.280 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4320690 | 11.75720 | 94828.194 | 96.87 | | ^1B1 | 2 | 0.6484053 | 17.64401 | 142308.511 | 97.37 | | ^1B1 | 3 | 0.8821464 | 24.00442 | 193608.755 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4168204 | 11.34226 | 91481.500 | 99.15 | | ^3B1 | 2 | 0.5992672 | 16.30689 | 131523.956 | 99.45 | | ^3B1 | 3 | 0.8492194 | 23.10843 | 186382.108 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4320690 | 11.75720 | 94828.194 | 96.87 | | ^1B2 | 2 | 0.6484053 | 17.64401 | 142308.511 | 97.37 | | ^1B2 | 3 | 0.8821464 | 24.00442 | 193608.755 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4168204 | 11.34226 | 91481.500 | 99.15 | | ^3B2 | 2 | 0.5992672 | 16.30689 | 131523.956 | 99.45 | | ^3B2 | 3 | 0.8492194 | 23.10843 | 186382.108 | 99.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8392010 | 22.83582 | 184183.337 | 97.16 | | ^1A2 | 2 | 0.8397736 | 22.85140 | 184308.995 | 96.63 | | ^1A2 | 3 | 0.9581476 | 26.07252 | 210289.080 | 97.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8043519 | 21.88753 | 176534.841 | 99.36 | | ^3A2 | 2 | 0.8391805 | 22.83526 | 184178.822 | 98.83 | | ^3A2 | 3 | 0.9168854 | 24.94972 | 201233.081 | 99.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.5900118292 2 ^1A1 -457.3801031676 3 ^1A1 -457.3506619320 1 ^3A1 -457.6046776591 2 ^3A1 -457.4642560402 3 ^3A1 -457.4138925750 1 ^1B1 -457.7583655840 2 ^1B1 -457.5420293372 3 ^1B1 -457.3082882242 1 ^3B1 -457.7736142402 2 ^3B1 -457.5911673886 3 ^3B1 -457.3412152516 1 ^1B2 -457.7583655840 2 ^1B2 -457.5420293372 3 ^1B2 -457.3082882242 1 ^3B2 -457.7736142402 2 ^3B2 -457.5911673886 3 ^3B2 -457.3412152516 1 ^1A2 -457.3512335909 2 ^1A2 -457.3506610498 3 ^1A2 -457.2322870744 1 ^3A2 -457.3860827030 2 ^3A2 -457.3512541620 3 ^3A2 -457.2735492404 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 291.822 87.873 Date and time (Linux) : Thu Jan 16 08:14:24 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 52 seconds Total wall time used in DALTON: 1 minute 28 seconds Date and time (Linux) : Thu Jan 16 08:14:24 2020 Host name : nazare094.cluster