************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:41:03 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.58701211 Isotope 1 5 : 0.00000000 0.00000000 -1.01298789 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0129878896 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5870121104 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.996736 0.000000 1.000000 0.000000 IC 4.996736 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 101141.83 MHz ( 3.373728 cm-1) @ Nuclear repulsion energy : 28.125000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.21816954 0.55453164 1.84971843 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.53 seconds Total CPU time used in HERMIT: 0.56 seconds Total wall time used in HERMIT: 0.15 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.389175 -7.773590 -1.796923 -0.765023 -0.345017 -0.115372 Huckel EWMO eigenvalues for symmetry : 2 -0.820799 -0.219101 Huckel EWMO eigenvalues for symmetry : 3 -0.820799 -0.219101 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:41:03 2019 Host name : nazare063.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.18 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.141224219 3.69D+00 -1.23D+02 5 1 1 0 Virial theorem: -V/T = 1.985264 @ MULPOP B 0.09; F -0.09; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.628753173 1.07D+00 -4.88D-01 5 1 1 0 Virial theorem: -V/T = 1.962385 @ MULPOP B -0.35; F 0.35; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.663254269 2.62D-01 -3.45D-02 5 1 1 0 Virial theorem: -V/T = 1.976461 @ MULPOP B -0.46; F 0.46; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -123.667253504 7.63D-02 -4.00D-03 5 1 1 0 Virial theorem: -V/T = 1.973641 @ MULPOP B -0.43; F 0.43; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -123.667696801 1.54D-02 -4.43D-04 5 1 1 0 Virial theorem: -V/T = 1.974268 @ MULPOP B -0.45; F 0.45; ----------------------------------------------------------------------------- @ 6 -123.667734284 2.72D-03 -3.75D-05 5 1 1 0 Virial theorem: -V/T = 1.974197 @ MULPOP B -0.45; F 0.45; ----------------------------------------------------------------------------- @ 7 -123.667735614 4.55D-04 -1.33D-06 5 1 1 0 Virial theorem: -V/T = 1.974214 @ MULPOP B -0.45; F 0.45; ----------------------------------------------------------------------------- @ 8 -123.667735640 5.52D-05 -2.58D-08 5 1 1 0 Virial theorem: -V/T = 1.974211 @ MULPOP B -0.45; F 0.45; ----------------------------------------------------------------------------- @ 9 -123.667735640 6.35D-06 -3.63D-10 5 1 1 0 Virial theorem: -V/T = 1.974211 @ MULPOP B -0.45; F 0.45; ----------------------------------------------------------------------------- @ 10 -123.667735640 7.29D-07 -3.18D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.667735640418 7.29D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.45466469 -7.64270883 -1.93419458 -0.99877081 -0.35866681 0.15344829 0.24203950 0.54421183 0.54484046 0.76701175 0.93427705 0.95810852 1.59757561 1.73925244 1.96968805 2.05005787 2.37399799 2.43497934 2.92047273 3.36754900 3.65090218 4.71664324 5.07201141 6.51723898 7.45544780 2 B1 -0.95779947 0.14037137 0.38809612 0.70029777 0.92490222 1.22462909 1.92960141 2.08583152 2.40420006 2.56063971 3.39346399 5.51553184 7.24191586 7.69721158 9.03080593 10.45392776 3 B2 -0.95779947 0.14037137 0.38809612 0.70029777 0.92490222 1.22462909 1.92960141 2.08583152 2.40420006 2.56063971 3.39346399 5.51553184 7.24191586 7.69721158 9.03080593 10.45392776 4 A2 0.54484046 1.73925244 2.05005787 2.92047273 7.45544780 9.05582600 E(LUMO) : 0.14037137 au (symmetry 2) - E(HOMO) : -0.35866681 au (symmetry 1) ------------------------------------------ gap : 0.49903818 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.342 0.069 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.667735640418 @ Nuclear repulsion: 28.125000000000 @ Electronic energy: -151.792735640418 @ Final gradient norm: 0.000000729044 Date and time (Linux) : Wed Oct 9 15:41:03 2019 Host name : nazare063.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0015 0.9930 -0.0713 0.0382 0.0053 0.0210 0.1002 2 B :s 0.0055 0.0030 0.4538 -0.4541 0.6931 -0.0157 0.0636 3 B :s 0.0009 0.0148 -0.0188 0.0096 -0.0476 -0.7100 -0.6612 4 B :s -0.0029 -0.0044 -0.1655 0.1931 0.3214 2.8654 3.3968 5 B :pz 0.0009 0.0589 0.5674 -0.6513 -0.6526 0.2534 0.2645 6 B :pz 0.0030 -0.0399 -0.2235 0.2515 0.1554 -0.6042 0.8915 7 B :pz -0.0003 -0.0199 -0.2005 0.2394 0.1201 0.9915 -1.1287 8 B :dxx -0.0000 -0.0023 -0.0156 0.0126 0.0060 -0.0722 -0.1292 9 B :dyy -0.0000 -0.0023 -0.0156 0.0126 0.0060 -0.0722 -0.1292 10 B :dzz 0.0000 0.0062 0.0360 -0.0344 -0.0215 -0.0998 -0.0669 11 B :dxx 0.0002 0.0001 -0.0191 0.0168 -0.0055 -0.4787 -0.6608 12 B :dyy 0.0002 0.0001 -0.0191 0.0168 -0.0055 -0.4787 -0.6608 13 B :dzz 0.0007 0.0007 0.0066 -0.0125 -0.0307 -0.4036 -0.6632 14 B :fxxz -0.0001 0.0010 0.0064 -0.0097 -0.0030 0.0556 -0.0543 15 B :fyyz -0.0001 0.0010 0.0064 -0.0097 -0.0030 0.0556 -0.0543 16 B :fzzz -0.0002 0.0028 0.0157 -0.0171 -0.0078 0.0619 -0.0524 17 F :s 0.9941 -0.0075 -0.0201 0.0130 -0.0009 -0.0114 -0.0054 18 F :s -0.0175 0.0075 0.8991 0.2784 -0.1484 -0.2038 0.0689 19 F :s 0.0084 -0.0064 -0.0176 0.0186 0.0099 0.0622 -0.0356 20 F :s -0.0061 0.0096 -0.2897 0.3428 -0.0293 -0.5691 -0.1714 21 F :pz -0.0038 -0.0322 -0.2746 1.0224 0.0834 -0.1359 -0.0572 22 F :pz 0.0023 0.0318 0.1104 -0.1352 -0.0367 -0.0283 0.1005 23 F :pz 0.0027 0.0083 0.1207 -0.1776 -0.0408 -0.1114 0.3060 27 F :dxx 0.0030 -0.0057 -0.0102 0.0170 0.0109 0.0351 -0.0246 28 F :dyy 0.0030 -0.0057 -0.0102 0.0170 0.0109 0.0351 -0.0246 29 F :dzz 0.0027 -0.0046 0.0027 0.0028 0.0021 0.0788 -0.0522 32 F :fzzz -0.0000 -0.0026 -0.0099 0.0113 0.0035 -0.0029 -0.0024 Orbital 8 9 10 11 12 13 14 1 B :s 0.0960 0.0000 -0.0945 -0.0677 -0.3553 -0.1730 -0.0000 2 B :s 0.6351 -0.0000 -0.9173 -0.4443 -1.9691 -0.5650 0.0000 3 B :s -0.9200 -0.0000 2.1450 -0.6728 0.2280 2.4466 0.0000 4 B :s 1.3421 -0.0000 -3.6012 1.3588 -0.9956 -1.1998 0.0000 5 B :pz 0.2630 -0.0000 0.0935 -0.9225 1.3659 -1.4996 0.0000 6 B :pz -2.3302 -0.0000 3.3550 2.4603 -4.5567 5.7488 0.0000 7 B :pz 0.5767 0.0000 -0.1915 1.0007 0.3203 -0.0401 -0.0000 8 B :dxx -0.0467 -0.0225 0.2436 -0.1178 0.1168 -0.0761 0.2135 9 B :dyy -0.0467 0.0225 0.2436 -0.1178 0.1168 -0.0761 -0.2135 10 B :dzz -0.1099 -0.0000 0.3523 0.0521 0.0141 0.6527 -0.0000 11 B :dxx -0.7011 0.5082 0.9841 -0.3881 0.7799 0.6795 -0.1780 12 B :dyy -0.7011 -0.5082 0.9841 -0.3881 0.7799 0.6795 0.1780 13 B :dzz 0.0078 -0.0000 2.3333 0.8084 0.1634 0.5369 0.0000 14 B :fxxz 0.1606 0.0227 -0.1581 -0.1922 0.3349 -0.5071 0.3588 15 B :fyyz 0.1606 -0.0227 -0.1581 -0.1922 0.3349 -0.5071 -0.3588 16 B :fzzz 0.2094 0.0000 -0.0816 -0.0630 0.3109 -0.5092 -0.0000 17 F :s 0.0278 -0.0000 -0.0211 -0.1148 0.0858 0.0064 0.0000 18 F :s 0.2284 -0.0000 -0.2779 -0.1632 0.5505 0.3407 0.0000 19 F :s -0.0676 -0.0000 -0.0619 0.2558 0.4670 0.3061 0.0000 20 F :s 0.3991 0.0000 -3.7291 -2.3815 -0.9870 -4.3367 -0.0000 21 F :pz -0.1354 0.0000 -0.2087 0.1119 0.0990 -0.6206 -0.0000 22 F :pz -0.3691 -0.0000 0.2456 0.9567 -0.5140 0.9649 0.0000 23 F :pz -0.0740 -0.0000 0.0532 -2.6943 0.3550 1.1144 0.0000 24 F :dxx -0.0089 0.0057 -0.0055 0.0421 0.0333 0.0227 0.0137 25 F :dyy -0.0089 -0.0057 -0.0055 0.0421 0.0333 0.0227 -0.0137 26 F :dzz -0.0061 0.0000 -0.0069 0.0124 0.0449 0.0376 -0.0000 27 F :dxx -0.0841 0.0093 -0.0109 0.1764 0.3141 0.3411 0.1385 28 F :dyy -0.0841 -0.0093 -0.0109 0.1764 0.3141 0.3411 -0.1385 29 F :dzz 0.0669 -0.0000 -0.0834 0.2007 0.4954 -0.0675 0.0000 30 F :fxxz 0.0163 -0.0020 0.0011 -0.0540 0.0207 -0.0296 0.0095 31 F :fyyz 0.0163 0.0020 0.0011 -0.0540 0.0207 -0.0296 -0.0095 32 F :fzzz 0.0076 -0.0000 -0.0050 -0.0558 0.0082 -0.0243 0.0000 Orbital 15 1 B :s -0.2751 2 B :s -0.1655 3 B :s 4.4389 4 B :s -3.0046 5 B :pz -0.0413 6 B :pz 5.5549 8 B :dxx 0.6521 9 B :dyy 0.6521 10 B :dzz 0.7246 11 B :dxx 1.0500 12 B :dyy 1.0500 13 B :dzz 2.4798 14 B :fxxz -0.2207 15 B :fyyz -0.2207 16 B :fzzz 0.0710 17 F :s 0.0986 18 F :s 0.5213 19 F :s 0.5946 20 F :s -12.0068 21 F :pz 0.1971 22 F :pz 0.5354 23 F :pz 1.3404 24 F :dxx 0.0364 25 F :dyy 0.0364 26 F :dzz 0.0483 27 F :dxx 0.4328 28 F :dyy 0.4328 29 F :dzz 0.5967 32 F :fzzz -0.0149 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.5050 -0.4379 0.3671 0.2662 -1.6937 3.6144 0.0000 2 B :px 0.2337 0.6623 1.8734 -2.4116 1.4044 -7.2210 -0.0000 3 B :px 0.1635 -1.0251 -1.0039 0.1675 -0.2249 -0.6366 -0.0000 4 B :dxz -0.0520 0.0363 0.0751 -0.0422 -0.1553 -0.4709 0.0000 5 B :dxz -0.0033 -0.0257 -0.2222 -1.7877 -1.1385 -0.9253 0.0000 6 B :fxxx -0.0041 -0.0549 -0.1108 0.1240 -0.1770 0.4684 -0.2040 7 B :fxyy -0.0041 -0.0549 -0.1108 0.1240 -0.1770 0.4684 0.6121 8 B :fxzz -0.0148 -0.0440 -0.1052 -0.0215 -0.2721 0.1991 0.0000 9 F :px -0.9223 0.2979 -0.2558 0.3081 -0.1158 -0.3946 0.0000 10 F :px 0.0304 -0.0823 -0.0327 0.3602 -0.8507 -0.0310 -0.0000 11 F :px 0.0669 0.1459 -0.3227 1.4500 2.7593 2.5530 -0.0000 12 F :dxz 0.0143 -0.0005 -0.0136 0.0118 0.0307 0.0144 0.0000 13 F :dxz 0.0283 0.0131 0.0180 -0.1070 0.0007 -0.4150 0.0000 14 F :fxxx -0.0014 0.0065 0.0007 -0.0208 0.0626 0.0039 -0.0007 15 F :fxyy -0.0014 0.0065 0.0007 -0.0208 0.0626 0.0039 0.0022 16 F :fxzz -0.0105 0.0056 -0.0066 -0.0141 0.0541 0.0465 0.0000 Orbital 8 9 10 11 1 B :px -0.6965 0.0897 -0.1945 2.6807 2 B :px 0.1745 4.7602 2.8502 -0.4107 3 B :px 0.0072 -0.6105 -0.3437 -0.7152 4 B :dxz 0.5692 0.5585 -0.7830 1.3847 5 B :dxz -1.2432 0.4650 -0.1298 0.7071 6 B :fxxx -0.0111 -0.7937 -0.3626 -0.0305 7 B :fxyy -0.0111 -0.7937 -0.3626 -0.0305 8 B :fxzz -0.7154 -0.0400 -1.1528 0.5498 9 F :px -0.3751 0.2065 0.1760 -1.7807 10 F :px 0.5340 -1.2783 1.1403 1.7343 11 F :px 1.7465 -0.7982 0.1240 -1.7818 12 F :dxz -0.0081 -0.0346 0.0182 -0.0082 13 F :dxz -0.3730 0.0425 0.2111 1.4804 14 F :fxxx -0.0244 0.0634 -0.0370 -0.1697 15 F :fxyy -0.0244 0.0634 -0.0370 -0.1697 16 F :fxzz -0.0305 0.0412 -0.0183 -0.1998 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.5050 -0.4379 0.3671 0.2662 -1.6937 3.6144 0.0000 2 B :py 0.2337 0.6623 1.8734 -2.4116 1.4044 -7.2210 -0.0000 3 B :py 0.1635 -1.0251 -1.0039 0.1675 -0.2249 -0.6366 -0.0000 4 B :dyz -0.0520 0.0363 0.0751 -0.0422 -0.1553 -0.4709 0.0000 5 B :dyz -0.0033 -0.0257 -0.2222 -1.7877 -1.1385 -0.9253 0.0000 6 B :fxxy -0.0041 -0.0549 -0.1108 0.1240 -0.1770 0.4684 0.6121 7 B :fyyy -0.0041 -0.0549 -0.1108 0.1240 -0.1770 0.4684 -0.2040 8 B :fyzz -0.0148 -0.0440 -0.1052 -0.0215 -0.2721 0.1991 0.0000 9 F :py -0.9223 0.2979 -0.2558 0.3081 -0.1158 -0.3946 0.0000 10 F :py 0.0304 -0.0823 -0.0327 0.3602 -0.8507 -0.0310 -0.0000 11 F :py 0.0669 0.1459 -0.3227 1.4500 2.7593 2.5530 -0.0000 12 F :dyz 0.0143 -0.0005 -0.0136 0.0118 0.0307 0.0144 0.0000 13 F :dyz 0.0283 0.0131 0.0180 -0.1070 0.0007 -0.4150 0.0000 14 F :fxxy -0.0014 0.0065 0.0007 -0.0208 0.0626 0.0039 0.0022 15 F :fyyy -0.0014 0.0065 0.0007 -0.0208 0.0626 0.0039 -0.0007 16 F :fyzz -0.0105 0.0056 -0.0066 -0.0141 0.0541 0.0465 0.0000 Orbital 8 9 10 11 1 B :py -0.6965 0.0897 -0.1945 2.6807 2 B :py 0.1745 4.7602 2.8502 -0.4107 3 B :py 0.0072 -0.6105 -0.3437 -0.7152 4 B :dyz 0.5692 0.5585 -0.7830 1.3847 5 B :dyz -1.2432 0.4650 -0.1298 0.7071 6 B :fxxy -0.0111 -0.7937 -0.3626 -0.0305 7 B :fyyy -0.0111 -0.7937 -0.3626 -0.0305 8 B :fyzz -0.7154 -0.0400 -1.1528 0.5498 9 F :py -0.3751 0.2065 0.1760 -1.7807 10 F :py 0.5340 -1.2783 1.1403 1.7343 11 F :py 1.7465 -0.7982 0.1240 -1.7818 12 F :dyz -0.0081 -0.0346 0.0182 -0.0082 13 F :dyz -0.3730 0.0425 0.2111 1.4804 14 F :fxxy -0.0244 0.0634 -0.0370 -0.1697 15 F :fyyy -0.0244 0.0634 -0.0370 -0.1697 16 F :fyzz -0.0305 0.0412 -0.0183 -0.1998 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0449 0.4269 1.0061 0.6508 0.3263 0.2311 2 B :dxy -1.0164 -0.3560 -0.5455 0.0301 -0.0935 0.0717 3 B :fxyz -0.0455 0.7177 -0.5413 0.8968 0.2229 0.3054 4 F :dxy -0.0114 0.0274 -0.0035 0.0136 -0.2638 1.1661 5 F :dxy -0.0187 0.2770 0.1512 -1.3330 -0.0926 -0.8822 6 F :fxyz 0.0040 0.0191 -0.0172 0.0038 1.0147 0.3068 Total CPU time used in SIRIUS : 0.39 seconds Total wall time used in SIRIUS : 0.08 seconds Date and time (Linux) : Wed Oct 9 15:41:03 2019 Host name : nazare063.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 : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.0100104309528177 Iter. 1: Coupled cluster CC2 energy : -124.0099571315822260 Iter. 2: Coupled cluster CC2 energy : -124.0119409627286871 Iter. 3: Coupled cluster CC2 energy : -124.0122221681764358 Iter. 4: Coupled cluster CC2 energy : -124.0121557032321533 Iter. 5: Coupled cluster CC2 energy : -124.0121530409065542 Iter. 6: Coupled cluster CC2 energy : -124.0121561287394911 Iter. 7: Coupled cluster CC2 energy : -124.0121558941391697 Iter. 8: Coupled cluster CC2 energy : -124.0121558199611087 Iter. 9: Coupled cluster CC2 energy : -124.0121558278170397 CC2 energy converged to within 0.10D-07 is -124.012155827817 Final 2-norm of the CC vector function: 4.75461567D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.6677356404 Total MP2 energy: -124.0100104310 Total CC2 energy: -124.0121558278 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3097043609 8.4274843568 2 0.3947381163 10.7413705463 3 0.6403492696 17.4247900039 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.702451466884455 @@ 1 2 -123.617417711468320 @@ 1 3 -123.371806558208803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4224 % Double Excitation Contribution : 2.5776 % ||T1||/||T2|| : 6.1478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.976951 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.076272 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.068085 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.045657 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.036004 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.039467 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.039467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.032110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0888 % Double Excitation Contribution : 1.9112 % ||T1||/||T2|| : 7.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979452 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.036615 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.086509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6173 % Double Excitation Contribution : 2.3827 % ||T1||/||T2|| : 6.4007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.975127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.038969 | | 1 1 1 1 | 3 2 5 5 | 111 110 | 6215 | -0.041353 | | 1 1 1 1 | 5 3 5 5 | 113 111 | 6439 | -0.036019 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.036935 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.036935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197603 Printed all double excitations greater than 0.030872 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2817593316 7.6670614256 2 0.3374666914 9.1829357979 3 0.5691425424 15.4871563909 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.730396496265783 @@ 1 2 -123.674689136409711 @@ 1 3 -123.443013285437587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4804 % Double Excitation Contribution (+/-): 0.0994 % / 0.4203 % ||T1||/||T2|| : 13.8363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.965459 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.030823 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.028061 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.018059 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.018059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6962 % Double Excitation Contribution (+/-): 0.0413 % / 0.2625 % ||T1||/||T2|| : 18.1166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.976368 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.026444 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.013644 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.014183 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.017433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199696 Printed all double excitations greater than 0.011023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5421 % Double Excitation Contribution (+/-): 0.0790 % / 0.3789 % ||T1||/||T2|| : 14.7447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.971056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.015696 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.031782 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.023235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199542 Printed all double excitations greater than 0.013533 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2832920060 7.7087676176 2 0.4560643544 12.4101423727 3 0.7449827316 20.2720113392 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.728863821864053 @@ 2 2 -123.556091473393437 @@ 2 3 -123.267173096221384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9573 % Double Excitation Contribution : 3.0427 % ||T1||/||T2|| : 5.6449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.974921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.074190 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.079207 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.063598 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.038626 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.038626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196934 Printed all double excitations greater than 0.034887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5278 % Double Excitation Contribution : 2.4722 % ||T1||/||T2|| : 6.2809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.970004 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.056885 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.076682 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.034254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197512 Printed all double excitations greater than 0.031447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3100 % Double Excitation Contribution : 4.6900 % ||T1||/||T2|| : 4.5080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.738127 | | 2 1 | 2 4 | 47 | | -0.284895 | | 2 1 | 3 5 | 63 | | 0.553124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.055353 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.048581 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058950 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.043562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195254 Printed all double excitations greater than 0.043313 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2005411434 5.4570021024 2 0.3998702505 10.8810230214 3 0.7320608391 19.9203887565 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.811614684436847 @@ 2 2 -123.612285577283160 @@ 2 3 -123.280094988765683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6873 % Double Excitation Contribution (+/-): 0.0543 % / 0.2584 % ||T1||/||T2|| : 17.8544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.886839 | | 2 1 | 2 5 | 62 | | -0.454483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016586 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021467 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.013647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199687 Printed all double excitations greater than 0.011184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5516 % Double Excitation Contribution (+/-): 0.0701 % / 0.3783 % ||T1||/||T2|| : 14.9004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.447818 | | 2 1 | 2 5 | 62 | | 0.883696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.018212 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.014883 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.022772 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.022102 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.017859 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.013844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199551 Printed all double excitations greater than 0.013392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1026 % Double Excitation Contribution (+/-): 0.2605 % / 0.6369 % ||T1||/||T2|| : 10.5087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.522837 | | 2 1 | 2 4 | 47 | | 0.221068 | | 2 1 | 3 5 | 63 | | -0.782813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 21 2 2 | 26 48 | (-) 5102 | 0.003841 | | 2 1 1 1 | 13 16 2 3 | 28 70 | (-) 7480 | -0.004008 | | 2 1 1 1 | 15 16 2 3 | 30 70 | (-) 7482 | 0.004333 | | 2 1 1 1 | 2 16 3 3 | 32 70 | (-) 7484 | -0.003816 | | 2 1 1 1 | 3 16 3 3 | 33 70 | (+) 7485 | -0.004068 | | 2 1 1 1 | 4 16 3 3 | 34 70 | (-) 7486 | 0.005059 | | 2 1 1 1 | 5 16 3 3 | 35 70 | (+) 7487 | -0.005160 | | 2 1 1 1 | 5 16 3 3 | 35 70 | (-) 7487 | 0.005257 | | 2 1 1 1 | 10 16 3 3 | 40 70 | (+) 7492 | 0.004037 | | 2 1 1 1 | 13 16 3 3 | 43 70 | (-) 7495 | 0.003964 | | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.011146 | | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.006502 | | 2 1 1 1 | 14 16 4 3 | 59 70 | (-) 7511 | -0.009527 | | 2 1 1 1 | 15 16 4 3 | 60 70 | (-) 7512 | 0.009598 | | 2 1 1 1 | 1 16 5 3 | 61 70 | (-) 7513 | 0.004432 | | 2 1 1 1 | 2 16 5 3 | 62 70 | (-) 7514 | -0.007631 | | 2 1 1 1 | 4 16 5 3 | 64 70 | (-) 7516 | 0.006472 | | 2 1 1 1 | 7 16 5 3 | 67 70 | (-) 7519 | 0.006183 | | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.015548 | | 2 1 1 1 | 2 17 1 3 | 2 71 | (+) 7562 | -0.007844 | | 2 1 1 1 | 2 17 1 3 | 2 71 | (-) 7562 | 0.013563 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (+) 7563 | 0.011905 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | -0.013359 | | 2 1 1 1 | 4 17 1 3 | 4 71 | (+) 7564 | -0.008182 | | 2 1 1 1 | 4 17 1 3 | 4 71 | (-) 7564 | 0.008045 | | 2 1 1 1 | 5 17 1 3 | 5 71 | (+) 7565 | -0.008067 | | 2 1 1 1 | 5 17 1 3 | 5 71 | (-) 7565 | 0.007842 | | 2 1 1 1 | 9 17 1 3 | 9 71 | (+) 7569 | 0.003839 | | 2 1 1 1 | 9 17 1 3 | 9 71 | (-) 7569 | -0.004267 | | 2 1 1 1 | 10 17 1 3 | 10 71 | (+) 7570 | -0.004494 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.014776 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.016927 | | 2 1 1 1 | 2 17 2 3 | 17 71 | (+) 7577 | -0.011641 | | 2 1 1 1 | 2 17 2 3 | 17 71 | (-) 7577 | 0.013806 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | 0.011431 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | -0.013233 | | 2 1 1 1 | 4 17 2 3 | 19 71 | (+) 7579 | -0.008078 | | 2 1 1 1 | 4 17 2 3 | 19 71 | (-) 7579 | 0.007966 | | 2 1 1 1 | 5 17 2 3 | 20 71 | (+) 7580 | -0.007349 | | 2 1 1 1 | 5 17 2 3 | 20 71 | (-) 7580 | 0.008043 | | 2 1 1 1 | 9 17 2 3 | 24 71 | (-) 7584 | -0.004193 | | 2 1 1 1 | 10 17 2 3 | 25 71 | (+) 7585 | -0.004035 | | 2 1 1 1 | 1 18 3 3 | 31 72 | (-) 7699 | -0.003881 | | 2 1 1 1 | 2 18 3 3 | 32 72 | (-) 7700 | -0.006551 | | 2 1 1 1 | 14 18 4 3 | 59 72 | (-) 7727 | -0.007167 | | 2 1 1 1 | 15 18 4 3 | 60 72 | (+) 7728 | -0.004147 | | 2 1 1 1 | 15 18 4 3 | 60 72 | (-) 7728 | 0.003860 | | 2 1 1 1 | 2 18 5 3 | 62 72 | (-) 7730 | -0.004091 | | 2 1 1 1 | 13 18 5 3 | 73 72 | (+) 7741 | -0.004256 | | 2 1 1 1 | 13 18 5 3 | 73 72 | (-) 7741 | 0.005157 | | 2 1 1 1 | 14 18 5 3 | 74 72 | (+) 7742 | 0.005954 | | 2 1 1 1 | 14 18 5 3 | 74 72 | (-) 7742 | -0.007098 | | 2 1 1 1 | 15 18 5 3 | 75 72 | (-) 7743 | 0.004167 | | 2 1 1 1 | 1 12 4 4 | 46 93 | (+) 9982 | 0.005197 | | 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | 0.005399 | | 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | -0.007280 | | 2 1 1 1 | 3 12 4 4 | 48 93 | (+) 9984 | -0.010091 | | 2 1 1 1 | 4 12 4 4 | 49 93 | (-) 9985 | 0.006642 | | 2 1 1 1 | 7 12 4 4 | 52 93 | (+) 9988 | -0.006170 | | 2 1 1 1 | 8 12 4 4 | 53 93 | (+) 9989 | -0.005235 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.005424 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.004894 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.004894 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (+) 10052 | 0.005118 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.004208 | | 2 1 1 1 | 2 14 1 4 | 2 95 | (+) 10154 | 0.004097 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.003797 | | 2 1 1 1 | 4 14 4 4 | 49 95 | (-) 10201 | -0.005344 | | 2 1 1 1 | 6 14 4 4 | 51 95 | (+) 10203 | -0.004585 | | 2 1 1 1 | 1 16 1 4 | 1 97 | (+) 10369 | -0.004443 | | 2 1 1 1 | 2 16 1 4 | 2 97 | (-) 10370 | -0.005450 | | 2 1 1 1 | 13 16 1 4 | 13 97 | (-) 10381 | 0.004407 | | 2 1 1 1 | 14 16 1 4 | 14 97 | (+) 10382 | 0.005788 | | 2 1 1 1 | 14 16 1 4 | 14 97 | (-) 10382 | -0.010244 | | 2 1 1 1 | 2 16 2 4 | 17 97 | (+) 10385 | 0.004293 | | 2 1 1 1 | 2 16 2 4 | 17 97 | (-) 10385 | -0.005183 | | 2 1 1 1 | 12 8 3 5 | 42 116 | (-) 12462 | 0.004547 | | 2 1 1 1 | 5 8 5 5 | 65 116 | (-) 12485 | -0.005049 | | 2 1 1 1 | 1 9 1 5 | 1 117 | (+) 12529 | -0.003859 | | 2 1 1 1 | 1 9 1 5 | 1 117 | (-) 12529 | 0.004257 | | 2 1 1 1 | 13 10 1 5 | 13 118 | (+) 12649 | -0.004628 | | 1 1 2 1 | 1 20 1 2 | 76 47 | (-) 5044 | 0.003886 | | 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | -0.008065 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.004892 | | 1 1 2 1 | 13 16 1 3 | 88 70 | (-) 7540 | -0.008209 | | 1 1 2 1 | 2 18 1 3 | 77 72 | (-) 7745 | -0.003835 | | 1 1 2 1 | 15 19 1 3 | 90 73 | (-) 7866 | 0.003977 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.006873 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.003838 | | 1 1 2 1 | 4 15 1 4 | 79 96 | (-) 10339 | -0.015963 | | 1 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.018559 | | 1 1 2 1 | 6 15 1 4 | 81 96 | (-) 10341 | 0.014419 | | 1 1 2 1 | 8 15 1 4 | 83 96 | (-) 10343 | -0.006791 | | 1 1 2 1 | 10 15 1 4 | 85 96 | (-) 10345 | -0.006755 | | 1 1 2 1 | 11 15 1 4 | 86 96 | (-) 10346 | 0.006168 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.004980 | | 1 1 2 1 | 18 8 1 5 | 93 116 | (-) 12513 | -0.004619 | | 1 1 2 1 | 19 8 1 5 | 94 116 | (-) 12514 | 0.004655 | | 4 1 3 1 | 1 13 1 4 | 103 94 | (+) 10147 | -0.005826 | | 4 1 3 1 | 3 13 1 4 | 105 94 | (+) 10149 | 0.009710 | | 4 1 3 1 | 4 13 1 4 | 106 94 | (+) 10150 | -0.004797 | | 4 1 3 1 | 4 13 1 4 | 106 94 | (-) 10150 | -0.005835 | | 4 1 3 1 | 4 15 1 4 | 106 96 | (-) 10366 | 0.004304 | | 4 1 3 1 | 5 15 1 4 | 107 96 | (-) 10367 | -0.009987 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | 0.004539 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.005205 | | 4 1 3 1 | 6 8 1 5 | 108 116 | (-) 12528 | -0.003915 | | 4 1 3 1 | 4 15 1 5 | 106 123 | (+) 13282 | 0.003936 | | 4 3 1 1 | 1 4 5 3 | 25 34 | (-) 19825 | 0.006642 | | 4 3 1 1 | 2 4 5 3 | 26 34 | (-) 19826 | -0.005835 | | 2 3 3 1 | 14 14 1 3 | 59 44 | (+) 20459 | -0.004797 | | 3 1 2 3 | 8 5 1 1 | 38 86 | (-) 22958 | -0.004381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.003789 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2832920060 7.7087676176 2 0.4560643544 12.4101423727 3 0.7449827316 20.2720113392 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.728863821864039 @@ 3 2 -123.556091473393437 @@ 3 3 -123.267173096221384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9573 % Double Excitation Contribution : 3.0427 % ||T1||/||T2|| : 5.6449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.974921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.074190 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.079207 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.063598 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.038626 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.038626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196934 Printed all double excitations greater than 0.034887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5278 % Double Excitation Contribution : 2.4722 % ||T1||/||T2|| : 6.2809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.970004 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.056885 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.076682 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.034254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197512 Printed all double excitations greater than 0.031447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3100 % Double Excitation Contribution : 4.6900 % ||T1||/||T2|| : 4.5080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.738127 | | 3 1 | 2 4 | 47 | | -0.284895 | | 3 1 | 3 5 | 63 | | 0.553124 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.048581 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.055353 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058950 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.043562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195254 Printed all double excitations greater than 0.043313 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2005411434 5.4570021024 2 0.3998702505 10.8810230214 3 0.7320608391 19.9203887565 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.811614684436833 @@ 3 2 -123.612285577283160 @@ 3 3 -123.280094988765683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6873 % Double Excitation Contribution (+/-): 0.0543 % / 0.2584 % ||T1||/||T2|| : 17.8544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.886839 | | 3 1 | 2 5 | 62 | | -0.454483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016586 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021467 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.013647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199687 Printed all double excitations greater than 0.011184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5516 % Double Excitation Contribution (+/-): 0.0701 % / 0.3783 % ||T1||/||T2|| : 14.9004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.447818 | | 3 1 | 2 5 | 62 | | 0.883696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.018212 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.014883 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.013844 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.022772 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.022102 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.017859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199551 Printed all double excitations greater than 0.013392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1026 % Double Excitation Contribution (+/-): 0.2605 % / 0.6369 % ||T1||/||T2|| : 10.5087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.522837 | | 3 1 | 2 4 | 47 | | 0.221068 | | 3 1 | 3 5 | 63 | | -0.782813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 21 1 2 | 11 48 | (-) 5087 | 0.003841 | | 3 1 1 1 | 13 16 2 3 | 28 70 | (-) 7480 | -0.004008 | | 3 1 1 1 | 15 16 2 3 | 30 70 | (-) 7482 | 0.004333 | | 3 1 1 1 | 2 16 3 3 | 32 70 | (-) 7484 | -0.003816 | | 3 1 1 1 | 3 16 3 3 | 33 70 | (+) 7485 | -0.004068 | | 3 1 1 1 | 4 16 3 3 | 34 70 | (-) 7486 | 0.005059 | | 3 1 1 1 | 5 16 3 3 | 35 70 | (+) 7487 | -0.005160 | | 3 1 1 1 | 5 16 3 3 | 35 70 | (-) 7487 | 0.005257 | | 3 1 1 1 | 10 16 3 3 | 40 70 | (+) 7492 | 0.004037 | | 3 1 1 1 | 13 16 3 3 | 43 70 | (-) 7495 | 0.003964 | | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.011146 | | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.006502 | | 3 1 1 1 | 14 16 4 3 | 59 70 | (-) 7511 | -0.009527 | | 3 1 1 1 | 15 16 4 3 | 60 70 | (-) 7512 | 0.009598 | | 3 1 1 1 | 1 16 5 3 | 61 70 | (-) 7513 | 0.004432 | | 3 1 1 1 | 2 16 5 3 | 62 70 | (-) 7514 | -0.007631 | | 3 1 1 1 | 4 16 5 3 | 64 70 | (-) 7516 | 0.006472 | | 3 1 1 1 | 7 16 5 3 | 67 70 | (-) 7519 | 0.006183 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.016927 | | 3 1 1 1 | 2 17 1 3 | 2 71 | (-) 7562 | 0.013806 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | -0.013233 | | 3 1 1 1 | 4 17 1 3 | 4 71 | (-) 7564 | 0.007966 | | 3 1 1 1 | 5 17 1 3 | 5 71 | (-) 7565 | 0.008043 | | 3 1 1 1 | 9 17 1 3 | 9 71 | (-) 7569 | -0.004193 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.015548 | | 3 1 1 1 | 2 17 2 3 | 17 71 | (+) 7577 | -0.007844 | | 3 1 1 1 | 2 17 2 3 | 17 71 | (-) 7577 | 0.013563 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | 0.011905 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | -0.013359 | | 3 1 1 1 | 4 17 2 3 | 19 71 | (+) 7579 | -0.008182 | | 3 1 1 1 | 4 17 2 3 | 19 71 | (-) 7579 | 0.008045 | | 3 1 1 1 | 5 17 2 3 | 20 71 | (+) 7580 | -0.008067 | | 3 1 1 1 | 5 17 2 3 | 20 71 | (-) 7580 | 0.007842 | | 3 1 1 1 | 9 17 2 3 | 24 71 | (+) 7584 | 0.003839 | | 3 1 1 1 | 9 17 2 3 | 24 71 | (-) 7584 | -0.004267 | | 3 1 1 1 | 10 17 2 3 | 25 71 | (+) 7585 | -0.004494 | | 3 1 1 1 | 1 18 3 3 | 31 72 | (-) 7699 | -0.003881 | | 3 1 1 1 | 2 18 3 3 | 32 72 | (-) 7700 | -0.006551 | | 3 1 1 1 | 13 18 4 3 | 58 72 | (-) 7726 | 0.005157 | | 3 1 1 1 | 14 18 4 3 | 59 72 | (-) 7727 | -0.007098 | | 3 1 1 1 | 15 18 4 3 | 60 72 | (-) 7728 | 0.004167 | | 3 1 1 1 | 2 18 5 3 | 62 72 | (-) 7730 | -0.003835 | | 3 1 1 1 | 14 18 5 3 | 74 72 | (-) 7742 | -0.007167 | | 3 1 1 1 | 15 18 5 3 | 75 72 | (+) 7743 | -0.004147 | | 3 1 1 1 | 15 18 5 3 | 75 72 | (-) 7743 | 0.003860 | | 3 1 1 1 | 1 12 4 4 | 46 93 | (+) 9982 | 0.005197 | | 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | 0.005399 | | 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | -0.007280 | | 3 1 1 1 | 3 12 4 4 | 48 93 | (+) 9984 | -0.010091 | | 3 1 1 1 | 4 12 4 4 | 49 93 | (-) 9985 | -0.006642 | | 3 1 1 1 | 7 12 4 4 | 52 93 | (+) 9988 | -0.006170 | | 3 1 1 1 | 8 12 4 4 | 53 93 | (+) 9989 | -0.005235 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.005424 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.006873 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.003838 | | 3 1 1 1 | 2 14 1 4 | 2 95 | (+) 10154 | 0.004097 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.003797 | | 3 1 1 1 | 4 14 5 4 | 64 95 | (-) 10216 | -0.005344 | | 3 1 1 1 | 6 14 5 4 | 66 95 | (+) 10218 | -0.004585 | | 3 1 1 1 | 2 16 1 4 | 2 97 | (-) 10370 | -0.005183 | | 3 1 1 1 | 13 16 1 4 | 13 97 | (-) 10381 | 0.004304 | | 3 1 1 1 | 14 16 1 4 | 14 97 | (-) 10382 | -0.009987 | | 3 1 1 1 | 1 16 2 4 | 16 97 | (+) 10384 | -0.004443 | | 3 1 1 1 | 2 16 2 4 | 17 97 | (-) 10385 | -0.005450 | | 3 1 1 1 | 15 17 4 5 | 60 125 | (-) 13452 | 0.004547 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.005205 | | 3 1 1 1 | 3 18 1 5 | 3 126 | (-) 13503 | -0.003915 | | 3 1 1 1 | 4 18 1 5 | 4 126 | (-) 13504 | 0.004257 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.004980 | | 3 1 1 1 | 3 18 2 5 | 18 126 | (-) 13518 | -0.004619 | | 3 1 1 1 | 4 18 2 5 | 19 126 | (-) 13519 | 0.004655 | | 3 1 1 1 | 1 19 3 5 | 31 127 | (+) 13639 | -0.004628 | | 3 1 1 1 | 1 25 2 5 | 16 133 | (+) 14272 | 0.003936 | | 4 1 2 1 | 1 20 1 2 | 76 47 | (-) 5044 | 0.003886 | | 4 1 2 1 | 2 18 1 3 | 77 72 | (-) 7745 | -0.004091 | | 4 1 2 1 | 4 15 1 4 | 79 96 | (-) 10339 | -0.015963 | | 4 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.018559 | | 4 1 2 1 | 6 15 1 4 | 81 96 | (-) 10341 | 0.014419 | | 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | -0.008065 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.004892 | | 1 1 3 1 | 7 16 1 3 | 88 70 | (-) 7540 | -0.008209 | | 1 1 3 1 | 9 19 1 3 | 90 73 | (-) 7866 | 0.003977 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.004894 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.004208 | | 1 1 3 1 | 22 13 1 4 | 103 94 | (+) 10147 | -0.005826 | | 1 1 3 1 | 24 13 1 4 | 105 94 | (+) 10149 | 0.009710 | | 1 1 3 1 | 25 13 1 4 | 106 94 | (+) 10150 | 0.004797 | | 1 1 3 1 | 25 13 1 4 | 106 94 | (-) 10150 | 0.005835 | | 1 1 3 1 | 2 15 1 4 | 83 96 | (-) 10343 | -0.006791 | | 1 1 3 1 | 4 15 1 4 | 85 96 | (-) 10345 | -0.006755 | | 1 1 3 1 | 5 15 1 4 | 86 96 | (-) 10346 | 0.006168 | | 1 1 3 1 | 25 15 1 4 | 106 96 | (-) 10366 | 0.004407 | | 1 1 3 1 | 26 15 1 4 | 107 96 | (-) 10367 | -0.010244 | | 1 1 3 1 | 2 17 1 5 | 83 125 | (-) 13475 | -0.005049 | | 4 2 1 1 | 1 4 5 3 | 25 34 | (-) 19825 | 0.006642 | | 4 2 1 1 | 2 4 5 3 | 26 34 | (-) 19826 | -0.005835 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.004894 | | 4 2 1 1 | 2 11 1 4 | 2 56 | (+) 21122 | -0.005118 | | 3 2 2 1 | 4 12 1 4 | 34 57 | (+) 21214 | 0.004256 | | 3 2 2 1 | 5 12 1 4 | 35 57 | (+) 21215 | -0.005954 | | 3 2 2 1 | 8 14 1 4 | 38 59 | (+) 21338 | -0.005788 | | 3 2 2 1 | 8 14 1 4 | 38 59 | (-) 21338 | -0.004381 | | 3 2 2 1 | 11 14 1 4 | 41 59 | (+) 21341 | -0.004293 | | 2 2 3 1 | 14 14 1 3 | 59 44 | (+) 20459 | -0.004797 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.014776 | | 2 2 3 1 | 2 10 1 4 | 47 55 | (+) 21107 | 0.011641 | | 2 2 3 1 | 3 10 1 4 | 48 55 | (+) 21108 | -0.011431 | | 2 2 3 1 | 4 10 1 4 | 49 55 | (+) 21109 | 0.008078 | | 2 2 3 1 | 5 10 1 4 | 50 55 | (+) 21110 | 0.007349 | | 2 2 3 1 | 10 10 1 4 | 55 55 | (+) 21115 | 0.004035 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | -0.004539 | | 3 1 2 2 | 10 13 1 1 | 40 88 | (+) 23080 | 0.003859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.003789 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6010216019 16.3546297283 2 0.7402297843 20.1426770636 3 0.7411188458 20.1668696596 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.411134225899303 @@ 4 2 -123.271926043542166 @@ 4 3 -123.271036981968948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3279 % Double Excitation Contribution : 4.6721 % ||T1||/||T2|| : 4.5170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.975574 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.130698 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.061181 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.061183 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.054704 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.059299 | | 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | 0.071677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195272 Printed all double excitations greater than 0.043230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0813 % Double Excitation Contribution : 3.9187 % ||T1||/||T2|| : 4.9516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.631162 | | 2 3 | 2 1 | 47 | | -0.267530 | | 3 2 | 1 1 | 31 | | -0.631357 | | 3 2 | 2 1 | 32 | | 0.267605 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.016766 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.016760 | | 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | -0.019848 | | 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | 0.015344 | | 1 2 3 1 | 3 1 1 3 | 84 31 | 3324 | -0.011989 | | 1 2 3 1 | 8 1 1 3 | 89 31 | 3329 | 0.007997 | | 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | -0.011989 | | 1 2 3 1 | 25 1 1 3 | 106 31 | 3346 | 0.007997 | | 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | 0.019843 | | 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | -0.015340 | | 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | -0.019846 | | 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | 0.015343 | | 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | 0.011985 | | 3 1 1 2 | 1 4 3 1 | 31 79 | 8455 | -0.007995 | | 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | -0.019840 | | 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | 0.015339 | | 3 1 1 2 | 1 15 3 1 | 31 90 | 9643 | -0.011985 | | 3 1 1 2 | 1 20 3 1 | 31 95 | 10183 | 0.007995 | | 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | -0.011694 | | 4 1 1 1 | 1 3 5 4 | 25 84 | 16669 | 0.008389 | | 4 1 1 1 | 3 3 5 4 | 27 84 | 16671 | -0.009359 | | 4 1 1 1 | 6 4 1 4 | 6 85 | 16710 | 0.011557 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.025682 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.014209 | | 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | -0.011697 | | 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.022400 | | 4 1 1 1 | 2 4 5 4 | 26 85 | 16730 | 0.010510 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.039218 | | 4 1 1 1 | 2 5 1 4 | 2 86 | 16766 | -0.025528 | | 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | 0.026943 | | 4 1 1 1 | 4 5 1 4 | 4 86 | 16768 | -0.022618 | | 4 1 1 1 | 5 5 1 4 | 5 86 | 16769 | -0.015339 | | 4 1 1 1 | 4 5 2 4 | 10 86 | 16774 | -0.010102 | | 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | 0.013758 | | 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | 0.011909 | | 4 1 1 1 | 6 7 1 4 | 6 88 | 16890 | -0.011334 | | 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | -0.019453 | | 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | -0.014756 | | 4 1 1 1 | 5 18 2 5 | 11 126 | 19175 | -0.013290 | | 4 1 1 1 | 6 18 2 5 | 12 126 | 19176 | 0.021454 | | 4 1 1 1 | 2 18 3 5 | 14 126 | 19178 | -0.012141 | | 4 1 1 1 | 3 18 4 5 | 21 126 | 19185 | -0.011553 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.039205 | | 4 1 1 1 | 2 19 1 5 | 2 127 | 19226 | 0.025520 | | 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | -0.026935 | | 4 1 1 1 | 4 19 1 5 | 4 127 | 19228 | 0.022612 | | 4 1 1 1 | 5 19 1 5 | 5 127 | 19229 | 0.015335 | | 4 1 1 1 | 4 19 2 5 | 10 127 | 19234 | 0.010098 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.039204 | | 4 1 1 1 | 5 19 3 5 | 17 127 | 19241 | 0.026872 | | 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | -0.029039 | | 4 1 1 1 | 1 19 4 5 | 19 127 | 19243 | 0.025753 | | 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | 0.017774 | | 4 1 1 1 | 1 19 5 5 | 25 127 | 19249 | 0.011302 | | 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.013754 | | 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | -0.011905 | | 4 1 1 1 | 3 21 4 5 | 21 129 | 19365 | 0.011332 | | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.011266 | | 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | -0.015797 | | 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | 0.008886 | | 4 1 1 1 | 5 22 1 5 | 5 130 | 19409 | -0.008998 | | 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | 0.011697 | | 3 1 2 1 | 1 3 1 4 | 31 84 | 16675 | -0.008974 | | 3 1 2 1 | 2 3 1 4 | 32 84 | 16676 | -0.012360 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.011270 | | 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | 0.015802 | | 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | -0.008888 | | 3 1 2 1 | 5 7 1 4 | 35 88 | 16919 | 0.009001 | | 3 1 2 1 | 10 17 1 5 | 40 125 | 19144 | -0.008387 | | 3 1 2 1 | 12 17 1 5 | 42 125 | 19146 | 0.009356 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.025673 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.014205 | | 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | -0.011694 | | 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.022393 | | 3 1 2 1 | 11 18 1 5 | 41 126 | 19205 | -0.010507 | | 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | 0.019460 | | 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | 0.014760 | | 2 1 3 1 | 11 3 1 4 | 56 84 | 16700 | 0.013294 | | 2 1 3 1 | 12 3 1 4 | 57 84 | 16701 | -0.021460 | | 2 1 3 1 | 14 3 1 4 | 59 84 | 16703 | 0.012145 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.039219 | | 2 1 3 1 | 2 4 1 4 | 47 85 | 16751 | -0.026881 | | 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | 0.029048 | | 2 1 3 1 | 4 4 1 4 | 49 85 | 16753 | -0.025760 | | 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | -0.017779 | | 2 1 3 1 | 10 4 1 4 | 55 85 | 16759 | -0.011306 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.012622 | | 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | 0.015802 | | 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | -0.008416 | | 2 1 3 1 | 5 7 1 4 | 50 88 | 16934 | 0.008372 | | 2 1 3 1 | 1 17 1 5 | 46 125 | 19150 | 0.008971 | | 2 1 3 1 | 2 17 1 5 | 47 125 | 19151 | 0.012355 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.012619 | | 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | -0.015797 | | 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | 0.008413 | | 2 1 3 1 | 5 21 1 5 | 50 129 | 19394 | -0.008369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196042 Printed all double excitations greater than 0.007918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4586 % Double Excitation Contribution : 4.5414 % ||T1||/||T2|| : 4.5847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.634078 | | 2 3 | 2 1 | 47 | | -0.257176 | | 3 2 | 1 1 | 31 | | 0.634083 | | 3 2 | 2 1 | 32 | | -0.257174 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.057902 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.045517 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.045519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195406 Printed all double excitations greater than 0.042621 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5754255684 15.6581262253 2 0.7254789631 19.7412868023 3 0.7389202882 20.1070438627 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.436730259439827 @@ 4 2 -123.286676864675584 @@ 4 3 -123.273235539619861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6457 % Double Excitation Contribution (+/-): 0.0589 % / 0.2954 % ||T1||/||T2|| : 16.7702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.990760 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.020755 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.021494 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | -0.019387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199645 Printed all double excitations greater than 0.011905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7526 % Double Excitation Contribution (+/-): 0.3459 % / 0.9016 % ||T1||/||T2|| : 8.8974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.622451 | | 2 3 | 2 1 | 47 | | -0.291348 | | 3 2 | 1 1 | 31 | | 0.622445 | | 3 2 | 2 1 | 32 | | -0.291343 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.008650 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.008651 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.006148 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.006466 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.006416 | | 1 2 3 1 | 3 1 1 3 | 84 31 | (-) 3324 | -0.005456 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005839 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.010897 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.008620 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.010897 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.008620 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005839 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.006148 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.006466 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.006417 | | 3 1 1 2 | 1 15 3 1 | 31 90 | (-) 9643 | -0.005456 | | 4 1 1 1 | 3 3 5 4 | 27 84 | (+) 16671 | 0.004876 | | 4 1 1 1 | 3 3 5 4 | 27 84 | (-) 16671 | -0.004544 | | 4 1 1 1 | 6 4 1 4 | 6 85 | (+) 16710 | -0.004971 | | 4 1 1 1 | 6 4 1 4 | 6 85 | (-) 16710 | 0.005621 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.006348 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.009886 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.012002 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.009958 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.006761 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.005721 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.007330 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.010766 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | -0.004759 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | 0.005101 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.016076 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.005559 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.011346 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.012499 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012744 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.010494 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.010851 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | 0.007812 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | -0.007344 | | 4 1 1 1 | 4 5 2 4 | 10 86 | (+) 16774 | 0.005289 | | 4 1 1 1 | 4 5 2 4 | 10 86 | (-) 16774 | -0.004898 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.006762 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.006991 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.005914 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.008180 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.005758 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | 0.004539 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.008666 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.009371 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.006348 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.007138 | | 4 1 1 1 | 5 18 2 5 | 11 126 | (+) 19175 | -0.006296 | | 4 1 1 1 | 5 18 2 5 | 11 126 | (-) 19175 | 0.006430 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | 0.008966 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | -0.010358 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.006014 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.005914 | | 4 1 1 1 | 3 18 4 5 | 21 126 | (+) 19185 | -0.004971 | | 4 1 1 1 | 3 18 4 5 | 21 126 | (-) 19185 | 0.005621 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.016077 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.011346 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012744 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.010851 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | -0.007344 | | 4 1 1 1 | 4 19 2 5 | 10 127 | (-) 19234 | -0.004898 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.018403 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.012781 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.014145 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.012603 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | -0.009027 | | 4 1 1 1 | 1 19 5 5 | 25 127 | (-) 19249 | -0.005641 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.006762 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.006991 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.005915 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.008180 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.005758 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.004539 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.005685 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.007163 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.004916 | | 4 1 1 1 | 5 22 1 5 | 5 130 | (-) 19409 | 0.004741 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.010493 | | 3 1 2 1 | 1 3 1 4 | 31 84 | (+) 16675 | 0.004815 | | 3 1 2 1 | 2 3 1 4 | 32 84 | (+) 16676 | 0.005409 | | 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | -0.006030 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.005685 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.007162 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.004916 | | 3 1 2 1 | 5 7 1 4 | 35 88 | (-) 16919 | 0.004741 | | 3 1 2 1 | 12 17 1 5 | 42 125 | (+) 19146 | 0.004876 | | 3 1 2 1 | 12 17 1 5 | 42 125 | (-) 19146 | -0.004544 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.006346 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.009884 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.012000 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.009959 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.006762 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.005721 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.007330 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.010766 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | -0.004759 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | 0.005101 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.012499 | | 3 1 2 1 | 2 24 1 5 | 32 132 | (+) 19556 | -0.004696 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.008666 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.009371 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.006348 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.007139 | | 2 1 3 1 | 11 3 1 4 | 56 84 | (+) 16700 | -0.006297 | | 2 1 3 1 | 11 3 1 4 | 56 84 | (-) 16700 | 0.006430 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | 0.008967 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | -0.010358 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.006013 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.005914 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.018401 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.012781 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.014146 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.012604 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | -0.009027 | | 2 1 3 1 | 10 4 1 4 | 55 85 | (-) 16759 | -0.005641 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.004807 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.007547 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (+) 16932 | 0.004696 | | 2 1 3 1 | 1 17 1 5 | 46 125 | (+) 19150 | 0.004815 | | 2 1 3 1 | 2 17 1 5 | 47 125 | (+) 19151 | 0.005409 | | 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | -0.006030 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.005558 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.004808 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.007547 | | 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | -0.007812 | | 2 3 3 3 | 1 1 1 1 | 46 151 | (+) 20710 | -0.005289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.004468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4833 % Double Excitation Contribution (+/-): 0.3854 % / 1.1313 % ||T1||/||T2|| : 8.0581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.638981 | | 2 3 | 2 1 | 47 | | -0.270943 | | 3 2 | 1 1 | 31 | | -0.638984 | | 3 2 | 2 1 | 32 | | 0.270945 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.031094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.024631 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.0121558278170397 Iter. 1: Coupled cluster CCSD energy : -124.0173742336986749 Iter. 2: Coupled cluster CCSD energy : -124.0231212769846678 Iter. 3: Coupled cluster CCSD energy : -124.0227932434035125 Iter. 4: Coupled cluster CCSD energy : -124.0226611149652030 Iter. 5: Coupled cluster CCSD energy : -124.0226788861648686 Iter. 6: Coupled cluster CCSD energy : -124.0226755442705695 Iter. 7: Coupled cluster CCSD energy : -124.0226760495509950 Iter. 8: Coupled cluster CCSD energy : -124.0226761832498426 Iter. 9: Coupled cluster CCSD energy : -124.0226761934619475 Iter. 10: Coupled cluster CCSD energy : -124.0226761842136085 CCSD energy converged to within 0.10D-07 is -124.022676184214 Final 2-norm of the CC vector function: 7.10387972D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.6677356404 Total RSTAR energy: -124.0121558278 Total CCSD energy: -124.0226761842 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3090901218 8.4107700597 2 0.3904411936 10.6244453313 3 0.6179167712 16.8143706699 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.713586062416738 @@ 1 2 -123.632234990583896 @@ 1 3 -123.404759413051465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8073 % Double Excitation Contribution : 4.1927 % ||T1||/||T2|| : 4.7803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.969235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087020 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.091035 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.079521 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.042564 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.048300 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.048300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0124 % Double Excitation Contribution : 3.9876 % ||T1||/||T2|| : 4.9069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.969724 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.058446 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.122846 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.043146 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.048885 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.048885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195972 Printed all double excitations greater than 0.039938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.8274 % Double Excitation Contribution : 52.1726 % ||T1||/||T2|| : 0.9575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.674243 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.331966 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.368921 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.331966 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.368921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.138315 Printed all double excitations greater than 0.144461 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2832941175 7.7088250752 2 0.3400695345 9.2537627622 3 0.5698374434 15.5060656107 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.739382066734123 @@ 1 2 -123.682606649684701 @@ 1 3 -123.452838740772805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1628 % Double Excitation Contribution (+/-): 0.1080 % / 0.7292 % ||T1||/||T2|| : 10.8831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.967054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.041508 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.037556 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.023100 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.023100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4226 % Double Excitation Contribution (+/-): 0.0421 % / 0.5353 % ||T1||/||T2|| : 13.1226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.978254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037887 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.023621 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.018363 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023792 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.018014 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.018014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199422 Printed all double excitations greater than 0.015197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1444 % Double Excitation Contribution (+/-): 0.0845 % / 0.7712 % ||T1||/||T2|| : 10.7643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.971230 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.019812 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.047607 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.035509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018500 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2806968263 7.6381491875 2 0.4531169293 12.3299388554 3 0.6819350622 18.5563969837 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.741979357893470 @@ 2 2 -123.569559254906707 @@ 2 3 -123.340741122014634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6878 % Double Excitation Contribution : 5.3122 % ||T1||/||T2|| : 4.2219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.963369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.096027 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.109937 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.093042 | | 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.046474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194615 Printed all double excitations greater than 0.046097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4483 % Double Excitation Contribution : 5.5517 % ||T1||/||T2|| : 4.1246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.954660 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.070754 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.134529 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.062710 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.054838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194369 Printed all double excitations greater than 0.047124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7475 % Double Excitation Contribution : 75.2525 % ||T1||/||T2|| : 0.5735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.177913 | | 2 1 | 3 5 | 63 | | -0.453076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.585254 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.215098 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.517997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.099494 Printed all double excitations greater than 0.173496 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2031014408 5.5266713380 2 0.3998630009 10.8808257490 3 0.6808897950 18.5279538154 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.819574743456613 @@ 2 2 -123.622813183306647 @@ 2 3 -123.341786389248426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4578 % Double Excitation Contribution (+/-): 0.0565 % / 0.4857 % ||T1||/||T2|| : 13.5437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.887619 | | 2 1 | 2 5 | 62 | | -0.450432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025336 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.031487 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1150 % Double Excitation Contribution (+/-): 0.0779 % / 0.8070 % ||T1||/||T2|| : 10.5828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.440586 | | 2 1 | 2 5 | 62 | | 0.884999 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025386 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022058 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.039819 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036157 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.030708 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.019224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.6027 % Double Excitation Contribution (+/-): 0.3212 % / 76.0761 % ||T1||/||T2|| : 0.5558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.405912 | | 2 1 | 3 5 | 63 | | 0.199904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.645340 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.193111 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.496785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.097165 Printed all double excitations greater than 0.174811 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2806968263 7.6381491875 2 0.4531169293 12.3299388554 3 0.6819350622 18.5563969837 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.741979357893470 @@ 3 2 -123.569559254906693 @@ 3 3 -123.340741122014620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6878 % Double Excitation Contribution : 5.3122 % ||T1||/||T2|| : 4.2219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.963369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.096027 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.109937 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.093042 | | 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.046474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194615 Printed all double excitations greater than 0.046097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4483 % Double Excitation Contribution : 5.5517 % ||T1||/||T2|| : 4.1246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.954660 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.070754 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.134529 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.062710 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.054838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194369 Printed all double excitations greater than 0.047124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7475 % Double Excitation Contribution : 75.2525 % ||T1||/||T2|| : 0.5735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.177913 | | 3 1 | 3 5 | 63 | | -0.453076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.585254 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.215098 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.517997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.099494 Printed all double excitations greater than 0.173496 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2031014408 5.5266713380 2 0.3998630009 10.8808257490 3 0.6808897950 18.5279538154 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.819574743456613 @@ 3 2 -123.622813183306633 @@ 3 3 -123.341786389248426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4578 % Double Excitation Contribution (+/-): 0.0565 % / 0.4857 % ||T1||/||T2|| : 13.5437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.887619 | | 3 1 | 2 5 | 62 | | -0.450432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025336 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.031487 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1150 % Double Excitation Contribution (+/-): 0.0779 % / 0.8070 % ||T1||/||T2|| : 10.5828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.440586 | | 3 1 | 2 5 | 62 | | 0.884999 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025386 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022058 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.019224 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.039819 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036157 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.030708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.6027 % Double Excitation Contribution (+/-): 0.3212 % / 76.0761 % ||T1||/||T2|| : 0.5558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.405912 | | 3 1 | 3 5 | 63 | | 0.199904 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.645340 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.193111 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.496785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.097165 Printed all double excitations greater than 0.174811 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5449678225 14.8293288014 2 0.6653217403 18.1043254998 3 0.7270896990 19.7851171543 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.477708361665989 @@ 4 2 -123.357354443869255 @@ 4 3 -123.295586485222955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.0117 % Double Excitation Contribution : 49.9883 % ||T1||/||T2|| : 1.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.698738 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.486098 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.331062 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.331062 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.166334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.141438 Printed all double excitations greater than 0.141405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.9523 % Double Excitation Contribution : 48.0477 % ||T1||/||T2|| : 1.0398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.176185 | | 3 2 | 1 1 | 31 | | -0.176185 | | 4 1 | 1 5 | 25 | | 0.669451 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.525131 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.274499 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.274499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.144156 Printed all double excitations greater than 0.138633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.6643 % Double Excitation Contribution : 54.3357 % ||T1||/||T2|| : 0.9167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.450345 | | 2 3 | 2 1 | 47 | | -0.143924 | | 3 2 | 1 1 | 31 | | -0.450345 | | 3 2 | 2 1 | 32 | | 0.143924 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.501162 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.501162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.135151 Printed all double excitations greater than 0.147425 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5746945287 15.6382336233 2 0.5821793092 15.8419048607 3 0.7183807327 19.5481341258 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.447981655532871 @@ 4 2 -123.440496875052091 @@ 4 3 -123.304295451541449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1203 % Double Excitation Contribution (+/-): 0.0722 % / 0.8076 % ||T1||/||T2|| : 10.6148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.989100 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.023124 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.023124 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.035938 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.037933 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | -0.034975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8498 % Double Excitation Contribution (+/-): 0.3425 % / 86.8077 % ||T1||/||T2|| : 0.3840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.228241 | | 2 3 | 2 1 | 47 | | 0.106435 | | 3 2 | 1 1 | 31 | | 0.228241 | | 3 2 | 2 1 | 32 | | -0.106435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.674764 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.428562 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.428562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.071693 Printed all double excitations greater than 0.186709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0746 % Double Excitation Contribution (+/-): 0.3448 % / 6.5806 % ||T1||/||T2|| : 3.6660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.612876 | | 2 3 | 2 1 | 47 | | -0.268752 | | 3 2 | 1 1 | 31 | | 0.612875 | | 3 2 | 2 1 | 32 | | -0.268751 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.162620 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.162621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.192950 Printed all double excitations greater than 0.052632 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.0226761842136085 Iter. 1: Coupled cluster CC3 energy : -124.0311607081815453 Iter. 2: Coupled cluster CC3 energy : -124.0312025670511105 Iter. 3: Coupled cluster CC3 energy : -124.0314800613391384 Iter. 4: Coupled cluster CC3 energy : -124.0315200545992411 Iter. 5: Coupled cluster CC3 energy : -124.0315110082336929 Iter. 6: Coupled cluster CC3 energy : -124.0315115922630440 Iter. 7: Coupled cluster CC3 energy : -124.0315116908961812 Iter. 8: Coupled cluster CC3 energy : -124.0315116257965684 Iter. 9: Coupled cluster CC3 energy : -124.0315116296019085 CC3 energy converged to within 0.10D-07 is -124.031511629602 Final 2-norm of the CC vector function: 3.19998110D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.6677356404 Total RSTAR energy: -124.0226761842 Total CC3 energy: -124.0315116296 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.617917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3064817942 8.3397938554 2 0.3888033434 10.5798771594 3 0.5848343662 15.9141526385 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.725029835397962 @@ 1 2 -123.642708286201511 @@ 1 3 -123.446677263380124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0609 % Double Excitation Contribution : 4.9391 % ||T1||/||T2|| : 4.3871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.965340 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.098396 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.096051 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.083530 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046685 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.055549 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.055549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.194998 Printed all double excitations greater than 0.044448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5556 % Double Excitation Contribution : 4.4444 % ||T1||/||T2|| : 4.6368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.967986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061427 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.127060 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044436 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.053002 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.053002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195505 Printed all double excitations greater than 0.042163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3412 % Double Excitation Contribution : 82.6588 % ||T1||/||T2|| : 0.4580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.384673 | | 1 1 | 5 5 | 113 | | 0.089538 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.418584 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.467428 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.418584 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.467428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.083286 Printed all double excitations greater than 0.181834 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= 0.584834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306537 8.341286 2 0.388830 10.580609 3 0.585186 15.923735 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= 0.585186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306536 8.341275 2 0.388830 10.580604 3 0.585183 15.923648 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.446328327307327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0696 % Double Excitation Contribution : 4.9304 % ||T1||/||T2|| : 4.3912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.965386 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.098233 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.095985 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.083509 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046641 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.055478 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.055478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195007 Printed all double excitations greater than 0.044409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5597 % Double Excitation Contribution : 4.4403 % ||T1||/||T2|| : 4.6391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.968000 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061393 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.127010 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044432 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.052984 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.052984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195509 Printed all double excitations greater than 0.042144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4710 % Double Excitation Contribution : 82.5290 % ||T1||/||T2|| : 0.4601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.386256 | | 1 1 | 5 5 | 113 | | 0.089754 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.418104 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.467210 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.418104 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.467210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.083597 Printed all double excitations greater than 0.181691 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= 0.388830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306826 8.349164 2 0.388983 10.584761 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= 0.388983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306826 8.349160 2 0.388983 10.584759 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.642528892275450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1223 % Double Excitation Contribution : 4.8777 % ||T1||/||T2|| : 4.4160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.965671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097337 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.095593 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.083240 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046380 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.055028 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.055028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195061 Printed all double excitations greater than 0.044171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5868 % Double Excitation Contribution : 4.4132 % ||T1||/||T2|| : 4.6540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.968099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061155 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.126726 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044371 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.052804 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.052804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195537 Printed all double excitations greater than 0.042015 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306938 8.352211 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306938 8.352208 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.724573631184171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1413 % Double Excitation Contribution : 4.8587 % ||T1||/||T2|| : 4.4251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.965773 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097006 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.095448 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.083161 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046281 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.054863 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.054863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195081 Printed all double excitations greater than 0.044085 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.569837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2812580603 7.6534211407 2 0.3401472339 9.2558770708 3 0.5687643357 15.4768648630 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.750253569310189 @@ 1 2 -123.691364395656578 @@ 1 3 -123.462747293925972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0225 % Double Excitation Contribution (+/-): 0.1295 % / 0.8479 % ||T1||/||T2|| : 10.0650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.967123 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.044391 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039518 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.026448 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.026448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3419 % Double Excitation Contribution (+/-): 0.0503 % / 0.6079 % ||T1||/||T2|| : 12.2860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979594 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040630 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.024277 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019368 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023747 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.019967 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.019967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9880 % Double Excitation Contribution (+/-): 0.0994 % / 0.9126 % ||T1||/||T2|| : 9.8900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.971679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.022740 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.051864 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.036843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020120 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= 0.568764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281259 7.653443 2 0.340147 9.255879 3 0.568765 15.476876 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 -123.462746866771170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0225 % Double Excitation Contribution (+/-): 0.1295 % / 0.8479 % ||T1||/||T2|| : 10.0650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.967123 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.044391 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039518 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.026448 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.026448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3419 % Double Excitation Contribution (+/-): 0.0503 % / 0.6079 % ||T1||/||T2|| : 12.2860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979593 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040630 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.024277 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019368 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023747 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.019967 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.019967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9880 % Double Excitation Contribution (+/-): 0.0994 % / 0.9126 % ||T1||/||T2|| : 9.8900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.971679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.022740 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.051864 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.036843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020120 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= 0.340147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281557 7.661560 2 0.340233 9.258207 Converged root to diff. -0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.691278758866119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0323 % Double Excitation Contribution (+/-): 0.1282 % / 0.8395 % ||T1||/||T2|| : 10.1163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.967127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.044135 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039372 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.026227 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.026227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3472 % Double Excitation Contribution (+/-): 0.0497 % / 0.6031 % ||T1||/||T2|| : 12.3367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040411 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.024239 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019300 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023751 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.019862 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.019862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016159 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281626 7.663436 Converged root to diff. -0.000069 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.749885542377214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0342 % Double Excitation Contribution (+/-): 0.1279 % / 0.8379 % ||T1||/||T2|| : 10.1262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.967131 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.044088 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039347 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.026188 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.026188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019655 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.681935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2788192634 7.5870581021 2 0.4511876459 12.2774403843 3 0.6406516942 17.4330193943 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.752692366181250 @@ 2 2 -123.580323983669402 @@ 2 3 -123.390859935450152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9799 % Double Excitation Contribution : 6.0201 % ||T1||/||T2|| : 3.9511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.959879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.107662 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.115070 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.096994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.193886 Printed all double excitations greater than 0.049072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3527 % Double Excitation Contribution : 6.6473 % ||T1||/||T2|| : 3.7475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.949466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084285 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.150031 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.072421 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.057567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193238 Printed all double excitations greater than 0.051565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5897 % Double Excitation Contribution : 88.4103 % ||T1||/||T2|| : 0.3621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.144745 | | 2 1 | 1 5 | 61 | | 0.074696 | | 2 1 | 3 5 | 63 | | -0.295318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.672736 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.573602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.068087 Printed all double excitations greater than 0.188054 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= 0.640652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278872 7.588502 2 0.451248 12.279073 3 0.641258 17.449510 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= 0.641258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278872 7.588483 2 0.451247 12.279051 3 0.641249 17.449274 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.390262600037815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9901 % Double Excitation Contribution : 6.0099 % ||T1||/||T2|| : 3.9546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.959933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.107464 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.114997 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.096942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.193897 Printed all double excitations greater than 0.049030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3680 % Double Excitation Contribution : 6.6320 % ||T1||/||T2|| : 3.7521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.949546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084013 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.149819 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.072353 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.057549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193254 Printed all double excitations greater than 0.051506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6928 % Double Excitation Contribution : 88.3072 % ||T1||/||T2|| : 0.3639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.145062 | | 2 1 | 1 5 | 61 | | 0.074663 | | 2 1 | 3 5 | 63 | | -0.296875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.671723 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.573557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.068390 Printed all double excitations greater than 0.187944 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= 0.451247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279097 7.594622 2 0.451501 12.285977 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= 0.451501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279097 7.594615 2 0.451501 12.285969 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 -123.580010553466579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0348 % Double Excitation Contribution : 5.9652 % ||T1||/||T2|| : 3.9704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.960175 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.106651 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.114687 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.096746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193943 Printed all double excitations greater than 0.048848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4376 % Double Excitation Contribution : 6.5624 % ||T1||/||T2|| : 3.7734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.949903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.082870 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.148859 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.071870 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.057440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193326 Printed all double excitations greater than 0.051235 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279282 7.599652 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279282 7.599648 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.752229705342415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0693 % Double Excitation Contribution : 5.9307 % ||T1||/||T2|| : 3.9827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.960364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.106016 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.114460 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.096585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193979 Printed all double excitations greater than 0.048706 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.680890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2028258164 5.5191712166 2 0.3989536077 10.8560799003 3 0.6358545054 17.3024812491 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.828685813244562 @@ 2 2 -123.632558021929981 @@ 2 3 -123.395657124163876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3803 % Double Excitation Contribution (+/-): 0.0648 % / 0.5550 % ||T1||/||T2|| : 12.6632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.888764 | | 2 1 | 2 5 | 62 | | -0.447307 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028448 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.032884 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.024213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9805 % Double Excitation Contribution (+/-): 0.0930 % / 0.9264 % ||T1||/||T2|| : 9.8535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.438288 | | 2 1 | 2 5 | 62 | | 0.885389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.026684 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022529 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044395 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037648 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.032280 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.022314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7085 % Double Excitation Contribution (+/-): 0.3634 % / 87.9281 % ||T1||/||T2|| : 0.3642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.298816 | | 2 1 | 1 5 | 61 | | 0.078047 | | 2 1 | 2 5 | 62 | | -0.079771 | | 2 1 | 3 5 | 63 | | 0.098138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.726717 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.190797 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.529217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.068435 Printed all double excitations greater than 0.187927 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= 0.635855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202864 5.520220 2 0.398995 10.857199 3 0.636567 17.321861 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= 0.636567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202864 5.520209 2 0.398994 10.857191 3 0.636557 17.321589 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.394954940236502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3813 % Double Excitation Contribution (+/-): 0.0647 % / 0.5541 % ||T1||/||T2|| : 12.6735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.888759 | | 2 1 | 2 5 | 62 | | -0.447328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028395 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.032863 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.024203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9823 % Double Excitation Contribution (+/-): 0.0928 % / 0.9249 % ||T1||/||T2|| : 9.8621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.438282 | | 2 1 | 2 5 | 62 | | 0.885404 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.026657 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022525 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044341 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037635 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.032264 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.022277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8156 % Double Excitation Contribution (+/-): 0.3626 % / 87.8218 % ||T1||/||T2|| : 0.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.300062 | | 2 1 | 1 5 | 61 | | 0.078287 | | 2 1 | 2 5 | 62 | | -0.079890 | | 2 1 | 3 5 | 63 | | 0.099057 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.725648 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.191041 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.529432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.068748 Printed all double excitations greater than 0.187813 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= 0.398994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203052 5.525314 2 0.399199 10.862749 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= 0.399199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203051 5.525311 2 0.399199 10.862747 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 -123.632313008161105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3864 % Double Excitation Contribution (+/-): 0.0642 % / 0.5494 % ||T1||/||T2|| : 12.7264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.888729 | | 2 1 | 2 5 | 62 | | -0.447451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028164 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.032747 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.024149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9919 % Double Excitation Contribution (+/-): 0.0918 % / 0.9164 % ||T1||/||T2|| : 9.9092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.438283 | | 2 1 | 2 5 | 62 | | 0.885461 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.026506 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022449 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044076 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037541 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.032192 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.022053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020081 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203190 5.529091 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203190 5.529089 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.828321326169345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3900 % Double Excitation Contribution (+/-): 0.0639 % / 0.5461 % ||T1||/||T2|| : 12.7648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.888736 | | 2 1 | 2 5 | 62 | | -0.447486 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028000 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.032665 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.024104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.015620 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.681935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2788192634 7.5870581021 2 0.4511876459 12.2774403843 3 0.6406516942 17.4330193943 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.752692366181236 @@ 3 2 -123.580323983669402 @@ 3 3 -123.390859935450166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9799 % Double Excitation Contribution : 6.0201 % ||T1||/||T2|| : 3.9511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.959879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.107662 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.115070 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.096994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.193886 Printed all double excitations greater than 0.049072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3527 % Double Excitation Contribution : 6.6473 % ||T1||/||T2|| : 3.7475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.949466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084285 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.150031 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.072421 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.057567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193238 Printed all double excitations greater than 0.051565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5897 % Double Excitation Contribution : 88.4103 % ||T1||/||T2|| : 0.3621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.144745 | | 3 1 | 1 5 | 61 | | 0.074696 | | 3 1 | 3 5 | 63 | | -0.295318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.672736 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.573602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.068087 Printed all double excitations greater than 0.188054 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= 0.640652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278872 7.588502 2 0.451248 12.279073 3 0.641258 17.449510 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= 0.641258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278872 7.588483 2 0.451247 12.279051 3 0.641249 17.449274 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.390262600037815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9901 % Double Excitation Contribution : 6.0099 % ||T1||/||T2|| : 3.9546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.959933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.107464 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.114997 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.096942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.193897 Printed all double excitations greater than 0.049030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3680 % Double Excitation Contribution : 6.6320 % ||T1||/||T2|| : 3.7521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.949546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084013 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.149819 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.072353 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.057549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193254 Printed all double excitations greater than 0.051506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6928 % Double Excitation Contribution : 88.3072 % ||T1||/||T2|| : 0.3639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.145062 | | 3 1 | 1 5 | 61 | | 0.074663 | | 3 1 | 3 5 | 63 | | -0.296875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.671723 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.573557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.068390 Printed all double excitations greater than 0.187944 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= 0.451247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279097 7.594622 2 0.451501 12.285977 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= 0.451501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279097 7.594615 2 0.451501 12.285969 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 -123.580010553466593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0348 % Double Excitation Contribution : 5.9652 % ||T1||/||T2|| : 3.9704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.960175 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.106651 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.114687 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.096746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193943 Printed all double excitations greater than 0.048848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4376 % Double Excitation Contribution : 6.5624 % ||T1||/||T2|| : 3.7734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.949903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.082870 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.148859 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.071870 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.057440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193326 Printed all double excitations greater than 0.051235 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279282 7.599652 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279282 7.599648 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.752229705342415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0693 % Double Excitation Contribution : 5.9307 % ||T1||/||T2|| : 3.9827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.960364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.106016 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.114460 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.096585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193979 Printed all double excitations greater than 0.048706 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.680890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2028258164 5.5191712166 2 0.3989536077 10.8560799003 3 0.6358545054 17.3024812491 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.828685813244562 @@ 3 2 -123.632558021929981 @@ 3 3 -123.395657124163861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3803 % Double Excitation Contribution (+/-): 0.0648 % / 0.5550 % ||T1||/||T2|| : 12.6632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.888764 | | 3 1 | 2 5 | 62 | | -0.447307 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028448 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.032884 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.024213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9805 % Double Excitation Contribution (+/-): 0.0930 % / 0.9264 % ||T1||/||T2|| : 9.8535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.438288 | | 3 1 | 2 5 | 62 | | 0.885389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.026684 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022529 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022314 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044395 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037648 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.032280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7085 % Double Excitation Contribution (+/-): 0.3634 % / 87.9281 % ||T1||/||T2|| : 0.3642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.298816 | | 3 1 | 1 5 | 61 | | 0.078047 | | 3 1 | 2 5 | 62 | | -0.079771 | | 3 1 | 3 5 | 63 | | 0.098138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.726717 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.190797 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.529217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.068435 Printed all double excitations greater than 0.187927 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= 0.635855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202864 5.520220 2 0.398995 10.857199 3 0.636567 17.321861 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= 0.636567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202864 5.520209 2 0.398994 10.857191 3 0.636557 17.321589 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.394954940236502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3813 % Double Excitation Contribution (+/-): 0.0647 % / 0.5541 % ||T1||/||T2|| : 12.6735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.888759 | | 3 1 | 2 5 | 62 | | -0.447328 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028395 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.032863 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.024203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9823 % Double Excitation Contribution (+/-): 0.0928 % / 0.9249 % ||T1||/||T2|| : 9.8621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.438282 | | 3 1 | 2 5 | 62 | | 0.885404 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.026657 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022525 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022277 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044341 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037635 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.032264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8156 % Double Excitation Contribution (+/-): 0.3626 % / 87.8218 % ||T1||/||T2|| : 0.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.300062 | | 3 1 | 1 5 | 61 | | 0.078287 | | 3 1 | 2 5 | 62 | | -0.079890 | | 3 1 | 3 5 | 63 | | 0.099057 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.725648 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.191041 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.529432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.068748 Printed all double excitations greater than 0.187813 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= 0.398994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203052 5.525314 2 0.399199 10.862749 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= 0.399199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203051 5.525311 2 0.399199 10.862747 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 -123.632313008161105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3864 % Double Excitation Contribution (+/-): 0.0642 % / 0.5494 % ||T1||/||T2|| : 12.7264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.888729 | | 3 1 | 2 5 | 62 | | -0.447451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028164 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.032747 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.024149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9919 % Double Excitation Contribution (+/-): 0.0918 % / 0.9164 % ||T1||/||T2|| : 9.9092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.438283 | | 3 1 | 2 5 | 62 | | 0.885461 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.026506 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022449 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022053 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044076 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037541 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.032192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020081 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203190 5.529091 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203190 5.529089 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.828321326169345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3900 % Double Excitation Contribution (+/-): 0.0639 % / 0.5461 % ||T1||/||T2|| : 12.7648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.888736 | | 3 1 | 2 5 | 62 | | -0.447486 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028000 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.032665 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.024104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.015620 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.727090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5198089729 14.1447216763 2 0.6471175772 17.6089650231 3 0.6982986705 19.0016734176 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.511702656742202 @@ 4 2 -123.384394052369927 @@ 4 3 -123.333212959052773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7470 % Double Excitation Contribution : 66.2530 % ||T1||/||T2|| : 0.7137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.570022 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.576211 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.377276 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.377276 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.175642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.116184 Printed all double excitations greater than 0.162792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.9532 % Double Excitation Contribution : 38.0468 % ||T1||/||T2|| : 1.2761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.764742 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.473722 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.213527 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.213527 | | 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | 0.129239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.157421 Printed all double excitations greater than 0.123364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2355 % Double Excitation Contribution : 90.7645 % ||T1||/||T2|| : 0.3190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.211535 | | 3 2 | 1 1 | 31 | | -0.211535 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.658278 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.658278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.060780 Printed all double excitations greater than 0.190541 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= 0.698299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520048 14.151239 2 0.647271 17.613133 3 0.698576 19.009230 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= 0.698576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520046 14.151178 2 0.647269 17.613094 3 0.698574 19.009159 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.332937864373079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.8657 % Double Excitation Contribution : 66.1343 % ||T1||/||T2|| : 0.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.571077 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.575432 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.377066 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.377066 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.175715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.116389 Printed all double excitations greater than 0.162646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.8790 % Double Excitation Contribution : 38.1210 % ||T1||/||T2|| : 1.2741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.764161 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.474030 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.214195 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.214195 | | 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | 0.129194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.157326 Printed all double excitations greater than 0.123484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3339 % Double Excitation Contribution : 90.6661 % ||T1||/||T2|| : 0.3209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.212621 | | 3 2 | 1 1 | 31 | | -0.212621 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.657902 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.657902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.061103 Printed all double excitations greater than 0.190437 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= 0.647269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520460 14.162440 2 0.647533 17.620269 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= 0.647533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520458 14.162383 2 0.647532 17.620234 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.383979921427155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0742 % Double Excitation Contribution : 65.9258 % ||T1||/||T2|| : 0.7189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.572918 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.574080 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.376685 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.376685 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.175829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.116746 Printed all double excitations greater than 0.162389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.7546 % Double Excitation Contribution : 38.2454 % ||T1||/||T2|| : 1.2707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.763145 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.474522 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.215344 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.215344 | | 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | 0.129105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.157168 Printed all double excitations greater than 0.123686 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521418 14.188499 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521411 14.188312 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.510100754585608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5712 % Double Excitation Contribution : 65.4288 % ||T1||/||T2|| : 0.7269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.577239 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.570957 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.375714 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.375714 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.175968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.117595 Printed all double excitations greater than 0.161776 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.718381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5395989620 14.6832346741 2 0.5737258911 15.6118756527 3 0.7021431947 19.1062882414 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.491912667606854 @@ 4 2 -123.457785738547443 @@ 4 3 -123.329368434899806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0834 % Double Excitation Contribution (+/-): 0.4160 % / 91.5006 % ||T1||/||T2|| : 0.2966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.180696 | | 2 3 | 2 1 | 47 | | 0.084686 | | 3 2 | 1 1 | 31 | | 0.180696 | | 3 2 | 2 1 | 32 | | -0.084686 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.698095 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.435052 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.435052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.056863 Printed all double excitations greater than 0.191746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9489 % Double Excitation Contribution (+/-): 0.0856 % / 0.9655 % ||T1||/||T2|| : 9.7026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.988515 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.028671 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.028671 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.039455 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.039520 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | -0.036253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.0388 % Double Excitation Contribution (+/-): 0.4483 % / 38.5130 % ||T1||/||T2|| : 1.2517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.516842 | | 2 3 | 2 1 | 47 | | -0.167491 | | 3 2 | 1 1 | 31 | | 0.516842 | | 3 2 | 2 1 | 32 | | -0.167491 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.424209 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.424208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.156255 Printed all double excitations greater than 0.124838 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= 0.702143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539797 14.688616 2 0.573733 15.612082 3 0.702267 19.109650 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= 0.702267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539795 14.688578 2 0.573733 15.612081 3 0.702266 19.109641 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.329245209092832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0916 % Double Excitation Contribution (+/-): 0.4155 % / 91.4929 % ||T1||/||T2|| : 0.2967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.180787 | | 2 3 | 2 1 | 47 | | 0.084735 | | 3 2 | 1 1 | 31 | | 0.180787 | | 3 2 | 2 1 | 32 | | -0.084735 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.697947 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.435124 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.435124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.056891 Printed all double excitations greater than 0.191738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9493 % Double Excitation Contribution (+/-): 0.0856 % / 0.9651 % ||T1||/||T2|| : 9.7043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.988514 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.028644 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.028644 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.039453 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.039518 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | -0.036252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.2840 % Double Excitation Contribution (+/-): 0.4479 % / 38.2681 % ||T1||/||T2|| : 1.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.517789 | | 2 3 | 2 1 | 47 | | -0.168155 | | 3 2 | 1 1 | 31 | | 0.517789 | | 3 2 | 2 1 | 32 | | -0.168155 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.422809 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.422809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.156568 Printed all double excitations greater than 0.124444 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= 0.573733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541312 14.729840 2 0.573845 15.615106 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= 0.573845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541311 14.729809 2 0.573845 15.615105 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.457667066031547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1871 % Double Excitation Contribution (+/-): 0.4119 % / 91.4010 % ||T1||/||T2|| : 0.2986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.181809 | | 2 3 | 2 1 | 47 | | 0.085349 | | 3 2 | 1 1 | 31 | | 0.181809 | | 3 2 | 2 1 | 32 | | -0.085349 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.696620 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.435598 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.435598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.057226 Printed all double excitations greater than 0.191638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9551 % Double Excitation Contribution (+/-): 0.0850 % / 0.9599 % ||T1||/||T2|| : 9.7317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.988537 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.028553 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.028553 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.039295 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.039453 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | -0.036208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020444 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541667 14.739510 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541663 14.739410 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.489848244467026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2039 % Double Excitation Contribution (+/-): 0.4111 % / 91.3851 % ||T1||/||T2|| : 0.2989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.181995 | | 2 3 | 2 1 | 47 | | 0.085444 | | 3 2 | 1 1 | 31 | | 0.181995 | | 3 2 | 2 1 | 32 | | -0.085444 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.696390 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.435693 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.435693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.057285 Printed all double excitations greater than 0.191621 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.6677356404 Total MP2 energy: -124.0100104310 Total CC2 energy: -124.0121558278 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3097044 | 8.42748 | 67972.250 | 97.42 | | ^1A1 | 2 | 0.3947381 | 10.74137 | 86635.002 | 98.09 | | ^1A1 | 3 | 0.6403493 | 17.42479 | 140540.419 | 97.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2817593 | 7.66706 | 61839.025 | 99.48 | | ^3A1 | 2 | 0.3374667 | 9.18294 | 74065.377 | 99.70 | | ^3A1 | 3 | 0.5691425 | 15.48716 | 124912.349 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2832920 | 7.70877 | 62175.408 | 96.96 | | ^1B1 | 2 | 0.4560644 | 12.41014 | 100094.555 | 97.53 | | ^1B1 | 3 | 0.7449827 | 20.27201 | 163504.809 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2005411 | 5.45700 | 44013.693 | 99.69 | | ^3B1 | 2 | 0.3998703 | 10.88102 | 87761.375 | 99.55 | | ^3B1 | 3 | 0.7320608 | 19.92039 | 160668.781 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2832920 | 7.70877 | 62175.408 | 96.96 | | ^1B2 | 2 | 0.4560644 | 12.41014 | 100094.555 | 97.53 | | ^1B2 | 3 | 0.7449827 | 20.27201 | 163504.809 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2005411 | 5.45700 | 44013.693 | 99.69 | | ^3B2 | 2 | 0.3998703 | 10.88102 | 87761.375 | 99.55 | | ^3B2 | 3 | 0.7320608 | 19.92039 | 160668.781 | 99.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6010216 | 16.35463 | 131908.993 | 95.33 | | ^1A2 | 2 | 0.7402298 | 20.14268 | 162461.658 | 96.08 | | ^1A2 | 3 | 0.7411188 | 20.16687 | 162656.784 | 95.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5754256 | 15.65813 | 126291.313 | 99.65 | | ^3A2 | 2 | 0.7254790 | 19.74129 | 159224.227 | 98.75 | | ^3A2 | 3 | 0.7389203 | 20.10704 | 162174.256 | 98.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.7024514669 2 ^1A1 -123.6174177115 3 ^1A1 -123.3718065582 1 ^3A1 -123.7303964963 2 ^3A1 -123.6746891364 3 ^3A1 -123.4430132854 1 ^1B1 -123.7288638219 2 ^1B1 -123.5560914734 3 ^1B1 -123.2671730962 1 ^3B1 -123.8116146844 2 ^3B1 -123.6122855773 3 ^3B1 -123.2800949888 1 ^1B2 -123.7288638219 2 ^1B2 -123.5560914734 3 ^1B2 -123.2671730962 1 ^3B2 -123.8116146844 2 ^3B2 -123.6122855773 3 ^3B2 -123.2800949888 1 ^1A2 -123.4111342259 2 ^1A2 -123.2719260435 3 ^1A2 -123.2710369820 1 ^3A2 -123.4367302594 2 ^3A2 -123.2866768647 3 ^3A2 -123.2732355396 Total SCF energy: -123.6677356404 Total RSTAR energy: -124.0121558278 Total CCSD energy: -124.0226761842 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3090901 | 8.41077 | 67837.440 | 95.81 | | ^1A1 | 2 | 0.3904412 | 10.62445 | 85691.936 | 96.01 | | ^1A1 | 3 | 0.6179168 | 16.81437 | 135617.054 | 47.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2832941 | 7.70883 | 62175.871 | 99.16 | | ^3A1 | 2 | 0.3400695 | 9.25376 | 74636.635 | 99.42 | | ^3A1 | 3 | 0.5698374 | 15.50607 | 125064.862 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2806968 | 7.63815 | 61605.832 | 94.69 | | ^1B1 | 2 | 0.4531169 | 12.32994 | 99447.670 | 94.45 | | ^1B1 | 3 | 0.6819351 | 18.55640 | 149667.445 | 24.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2031014 | 5.52667 | 44575.613 | 99.46 | | ^3B1 | 2 | 0.3998630 | 10.88083 | 87759.784 | 99.12 | | ^3B1 | 3 | 0.6808898 | 18.52795 | 149438.035 | 23.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2806968 | 7.63815 | 61605.832 | 94.69 | | ^1B2 | 2 | 0.4531169 | 12.32994 | 99447.670 | 94.45 | | ^1B2 | 3 | 0.6819351 | 18.55640 | 149667.445 | 24.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2031014 | 5.52667 | 44575.613 | 99.46 | | ^3B2 | 2 | 0.3998630 | 10.88083 | 87759.784 | 99.12 | | ^3B2 | 3 | 0.6808898 | 18.52795 | 149438.035 | 23.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5449678 | 14.82933 | 119606.611 | 50.01 | | ^1A2 | 2 | 0.6653217 | 18.10433 | 146021.242 | 51.95 | | ^1A2 | 3 | 0.7270897 | 19.78512 | 159577.742 | 45.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5746945 | 15.63823 | 126130.869 | 99.12 | | ^3A2 | 2 | 0.5821793 | 15.84190 | 127773.588 | 12.85 | | ^3A2 | 3 | 0.7183807 | 19.54813 | 157666.345 | 93.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.7135860624 2 ^1A1 -123.6322349906 3 ^1A1 -123.4047594131 1 ^3A1 -123.7393820667 2 ^3A1 -123.6826066497 3 ^3A1 -123.4528387408 1 ^1B1 -123.7419793579 2 ^1B1 -123.5695592549 3 ^1B1 -123.3407411220 1 ^3B1 -123.8195747435 2 ^3B1 -123.6228131833 3 ^3B1 -123.3417863892 1 ^1B2 -123.7419793579 2 ^1B2 -123.5695592549 3 ^1B2 -123.3407411220 1 ^3B2 -123.8195747435 2 ^3B2 -123.6228131833 3 ^3B2 -123.3417863892 1 ^1A2 -123.4777083617 2 ^1A2 -123.3573544439 3 ^1A2 -123.2955864852 1 ^3A2 -123.4479816555 2 ^3A2 -123.4404968751 3 ^3A2 -123.3042954515 Total SCF energy: -123.6677356404 Total RSTAR energy: -124.0226761842 Total CC3 energy: -124.0315116296 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3069380 | 8.35221 | 67365.103 | 95.14 | | ^1A1 | 2 | 0.3889827 | 10.58476 | 85371.842 | 95.59 | | ^1A1 | 3 | 0.5851833 | 15.92365 | 128432.888 | 17.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2816261 | 7.66344 | 61809.781 | 99.03 | | ^3A1 | 2 | 0.3402329 | 9.25821 | 74672.483 | 99.35 | | ^3A1 | 3 | 0.5687648 | 15.47688 | 124829.436 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2792819 | 7.59965 | 61295.297 | 94.07 | | ^1B1 | 2 | 0.4515011 | 12.28597 | 99093.031 | 93.44 | | ^1B1 | 3 | 0.6412490 | 17.44927 | 140737.893 | 11.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2031903 | 5.52909 | 44595.117 | 99.39 | | ^3B1 | 2 | 0.3991986 | 10.86275 | 87613.969 | 98.99 | | ^3B1 | 3 | 0.6365567 | 17.32159 | 139708.043 | 11.82 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2792819 | 7.59965 | 61295.297 | 94.07 | | ^1B2 | 2 | 0.4515011 | 12.28597 | 99093.031 | 93.44 | | ^1B2 | 3 | 0.6412490 | 17.44927 | 140737.893 | 11.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2031903 | 5.52909 | 44595.117 | 99.39 | | ^3B2 | 2 | 0.3991986 | 10.86275 | 87613.969 | 98.99 | | ^3B2 | 3 | 0.6365567 | 17.32159 | 139708.043 | 11.82 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5214109 | 14.18831 | 114436.459 | 34.57 | | ^1A2 | 2 | 0.6475317 | 17.62023 | 142116.782 | 61.75 | | ^1A2 | 3 | 0.6985738 | 19.00916 | 153319.218 | 9.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5416634 | 14.73941 | 118881.371 | 8.20 | | ^3A2 | 2 | 0.5738446 | 15.61510 | 125944.323 | 98.96 | | ^3A2 | 3 | 0.7022664 | 19.10964 | 154129.662 | 61.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.7245736312 2 ^1A1 -123.6425288923 3 ^1A1 -123.4463283273 1 ^3A1 -123.7498855424 2 ^3A1 -123.6912787589 3 ^3A1 -123.4627468668 1 ^1B1 -123.7522297053 2 ^1B1 -123.5800105535 3 ^1B1 -123.3902626000 1 ^3B1 -123.8283213262 2 ^3B1 -123.6323130082 3 ^3B1 -123.3949549402 1 ^1B2 -123.7522297053 2 ^1B2 -123.5800105535 3 ^1B2 -123.3902626000 1 ^3B2 -123.8283213262 2 ^3B2 -123.6323130082 3 ^3B2 -123.3949549402 1 ^1A2 -123.5101007546 2 ^1A2 -123.3839799214 3 ^1A2 -123.3329378644 1 ^3A2 -123.4898482445 2 ^3A2 -123.4576670660 3 ^3A2 -123.3292452091 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 25445.331 2585.430 Date and time (Linux) : Wed Oct 9 16:24:09 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 4 minutes 6 seconds Total wall time used in DALTON: 43 minutes 6 seconds Date and time (Linux) : Wed Oct 9 16:24:09 2019 Host name : nazare063.cluster