************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:04:50 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.200 ******************************************************************* *********** 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 0.44025908 Isotope 1 5 : 0.00000000 0.00000000 -0.75974092 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 -0.7597409172 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4402590828 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 : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.810664 0.000000 1.000000 0.000000 IC 2.810664 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179807.69 MHz ( 5.997739 cm-1) @ Nuclear repulsion energy : 37.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.16362716 0.41589873 1.38728882 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 0.60 seconds Total CPU time used in HERMIT: 0.63 seconds Total wall time used in HERMIT: 0.16 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 -26.396559 -7.903953 -1.761153 -0.722407 -0.299380 -0.101648 Huckel EWMO eigenvalues for symmetry : 2 -0.858140 -0.181760 Huckel EWMO eigenvalues for symmetry : 3 -0.858140 -0.181760 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:04:50 2019 Host name : nazare020.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 -Implicit frozen core calculation -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 0.23 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -120.773396835 6.34D+00 -1.21D+02 5 1 1 0 Virial theorem: -V/T = 1.942743 @ MULPOP B -0.23; F 0.23; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -121.782294727 1.92D+00 -1.01D+00 5 1 1 0 Virial theorem: -V/T = 1.903481 @ MULPOP B -0.91; F 0.91; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -121.872704593 3.95D-01 -9.04D-02 5 1 1 0 Virial theorem: -V/T = 1.929075 @ MULPOP B -1.04; F 1.04; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -121.880382632 8.64D-02 -7.68D-03 5 1 1 0 Virial theorem: -V/T = 1.925696 @ MULPOP B -1.01; F 1.01; ----------------------------------------------------------------------------- @ 5 -121.881066916 1.89D-02 -6.84D-04 5 1 1 0 Virial theorem: -V/T = 1.926003 @ MULPOP B -1.03; F 1.03; ----------------------------------------------------------------------------- @ 6 -121.881129505 4.65D-03 -6.26D-05 5 1 1 0 Virial theorem: -V/T = 1.925973 @ MULPOP B -1.04; F 1.04; ----------------------------------------------------------------------------- @ 7 -121.881132948 8.41D-04 -3.44D-06 5 1 1 0 Virial theorem: -V/T = 1.925996 @ MULPOP B -1.04; F 1.04; ----------------------------------------------------------------------------- @ 8 -121.881133086 1.07D-04 -1.37D-07 5 1 1 0 Virial theorem: -V/T = 1.925991 @ MULPOP B -1.04; F 1.04; ----------------------------------------------------------------------------- @ 9 -121.881133087 1.22D-05 -1.53D-09 5 1 1 0 Virial theorem: -V/T = 1.925991 @ MULPOP B -1.04; F 1.04; ----------------------------------------------------------------------------- @ 10 -121.881133087 1.30D-06 -1.47D-11 5 1 1 0 Virial theorem: -V/T = 1.925991 @ MULPOP B -1.04; F 1.04; ----------------------------------------------------------------------------- @ 11 -121.881133087 3.05D-07 -1.71D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -121.881133087299 3.05D-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 -26.51357610 -7.84802517 -1.89099591 -0.94069236 -0.34373043 0.13990736 0.24666826 0.54811948 0.55679792 0.73596537 0.94376487 0.98096797 1.69350642 1.73761119 2.03311091 2.03902661 2.40197135 2.85535412 3.19193500 3.21272685 3.87584459 4.80203861 6.71478293 7.17506851 7.38713442 2 B1 -1.15422722 0.14817317 0.46010904 0.66506526 0.91215285 1.30206612 1.93488256 2.14675470 2.33819294 2.93414143 3.61291059 6.26578631 7.26059953 8.28783238 8.98483523 10.84892363 3 B2 -1.15422722 0.14817317 0.46010904 0.66506526 0.91215285 1.30206612 1.93488256 2.14675470 2.33819294 2.93414143 3.61291059 6.26578631 7.26059953 8.28783238 8.98483523 10.84892363 4 A2 0.54811948 1.73761119 2.03311091 3.21272685 7.38713442 9.27208411 E(LUMO) : 0.13990736 au (symmetry 1) - E(HOMO) : -0.34373043 au (symmetry 1) ------------------------------------------ gap : 0.48363779 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.414 0.085 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -121.881133087299 @ Nuclear repulsion: 37.500000000000 @ Electronic energy: -159.381133087299 @ Final gradient norm: 0.000000305149 Date and time (Linux) : Wed Oct 9 16:04:50 2019 Host name : nazare020.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 -0.0034 -0.9962 0.0599 -0.0166 -0.0027 -0.0263 -0.1042 2 B :s -0.0110 -0.0776 -0.8678 0.8624 -0.6636 -0.0089 -0.0951 3 B :s 0.0005 -0.0167 0.0939 -0.1200 0.0255 0.7870 0.4062 4 B :s 0.0055 0.0371 0.3324 -0.3735 -0.3297 -2.9105 -3.2635 5 B :pz 0.0051 -0.1340 -0.7518 1.0265 0.6553 -0.3392 -0.3432 6 B :pz -0.0076 0.0850 0.3168 -0.4273 -0.2198 0.7229 -0.6813 7 B :pz -0.0016 0.0459 0.2682 -0.3695 -0.0975 -0.8832 1.2045 8 B :dxx -0.0004 -0.0003 0.0055 0.0052 0.0008 0.0649 0.1198 9 B :dyy -0.0004 -0.0003 0.0055 0.0052 0.0008 0.0649 0.1198 10 B :dzz 0.0009 -0.0156 -0.0492 0.0672 0.0304 0.0648 0.0953 11 B :dxx -0.0003 0.0005 0.0256 -0.0220 0.0041 0.4921 0.6269 12 B :dyy -0.0003 0.0005 0.0256 -0.0220 0.0041 0.4921 0.6269 13 B :dzz -0.0006 -0.0005 0.0040 0.0082 0.0307 0.4204 0.7168 14 B :fxxz 0.0001 -0.0059 -0.0203 0.0304 0.0087 -0.0669 0.0450 15 B :fyyz 0.0001 -0.0059 -0.0203 0.0304 0.0087 -0.0669 0.0450 16 B :fzzz 0.0006 -0.0071 -0.0255 0.0346 0.0136 -0.0785 0.0623 17 F :s -0.9947 0.0376 0.0389 -0.0426 -0.0093 -0.0091 0.0139 18 F :s 0.0108 -0.0015 -0.9088 -0.1806 0.1552 0.0948 -0.0665 19 F :s -0.0107 0.0040 0.0161 -0.0204 -0.0088 -0.0309 0.0534 20 F :s 0.0139 0.0412 0.5726 -0.6937 0.0442 0.4651 0.1442 21 F :pz 0.0110 0.1076 0.2320 -1.1685 -0.0192 0.1425 0.0299 22 F :pz -0.0075 -0.0634 -0.0790 0.1448 0.0293 0.1170 -0.1547 23 F :pz -0.0059 -0.0524 -0.1846 0.2806 0.0891 0.0649 -0.4794 26 F :dzz -0.0020 -0.0109 -0.0105 0.0148 0.0083 0.0004 -0.0017 27 F :dxx -0.0033 0.0107 0.0106 -0.0271 -0.0169 -0.0085 0.0337 28 F :dyy -0.0033 0.0107 0.0106 -0.0271 -0.0169 -0.0085 0.0337 29 F :dzz -0.0029 0.0044 -0.0102 -0.0028 0.0039 -0.0469 0.0741 32 F :fzzz 0.0003 0.0047 0.0078 -0.0121 -0.0030 -0.0032 0.0028 Orbital 8 9 10 11 12 13 14 1 B :s 0.0000 -0.0578 0.0709 -0.3764 -0.1633 -0.0716 -0.0000 2 B :s -0.0000 -0.5765 0.7031 -1.7880 -1.2032 0.2989 -0.0000 3 B :s 0.0000 1.2823 -1.9699 0.7905 -0.8444 4.3767 0.0000 4 B :s 0.0000 -1.1101 3.7820 -1.0177 -0.4115 -2.1017 -0.0000 5 B :pz 0.0000 -0.2699 0.1502 1.9714 0.1700 -0.8655 0.0000 6 B :pz -0.0000 1.9248 -3.8648 -7.0054 0.5776 7.1691 -0.0000 7 B :pz -0.0000 -0.5205 0.2719 -0.3959 0.8772 -0.2676 -0.0000 8 B :dxx -0.0222 0.0002 -0.2491 0.1978 -0.0130 -0.0090 0.2966 9 B :dyy 0.0222 0.0002 -0.2491 0.1978 -0.0130 -0.0090 -0.2966 10 B :dzz 0.0000 -0.0070 -0.3456 0.0192 0.2310 0.5687 0.0000 11 B :dxx 0.5068 0.6843 -1.0010 0.8113 0.2968 0.8770 -0.2019 12 B :dyy -0.5068 0.6843 -1.0010 0.8113 0.2968 0.8770 0.2019 13 B :dzz -0.0000 -0.2629 -2.2632 -0.8668 1.3485 1.0282 0.0000 14 B :fxxz 0.0246 -0.1471 0.1850 0.4091 0.0367 -0.6005 0.3861 15 B :fyyz -0.0246 -0.1471 0.1850 0.4091 0.0367 -0.6005 -0.3861 16 B :fzzz 0.0000 -0.2391 0.1125 0.3139 0.1770 -0.6998 0.0000 17 F :s -0.0000 -0.0765 0.0600 0.1542 -0.0516 -0.1936 -0.0000 18 F :s -0.0000 -0.4163 0.4010 0.6749 0.0829 -0.2685 -0.0000 19 F :s -0.0000 0.0868 0.0685 0.2131 0.4744 0.5092 0.0000 20 F :s 0.0000 -0.1700 3.4741 1.5982 -3.2530 -7.6334 -0.0000 21 F :pz -0.0000 0.0662 0.3034 -0.0719 0.3342 -0.5051 -0.0000 22 F :pz 0.0000 0.6018 -0.1659 -0.6279 -0.0089 1.7947 0.0000 23 F :pz 0.0000 0.3980 0.6951 3.2895 -3.0412 0.6105 0.0000 24 F :dxx 0.0076 0.0134 0.0074 0.0003 0.0535 0.0543 0.0235 25 F :dyy -0.0076 0.0134 0.0074 0.0003 0.0535 0.0543 -0.0235 26 F :dzz -0.0000 0.0128 -0.0113 0.0163 0.0322 0.0831 0.0000 27 F :dxx 0.0104 0.1062 0.0245 0.1115 0.3144 0.5112 0.0463 28 F :dyy -0.0104 0.1062 0.0245 0.1115 0.3144 0.5112 -0.0463 29 F :dzz -0.0000 -0.0426 -0.0099 0.0895 0.5352 0.2381 -0.0000 30 F :fxxz -0.0047 -0.0185 -0.0074 0.0200 -0.0126 -0.0387 0.0134 31 F :fyyz 0.0047 -0.0185 -0.0074 0.0200 -0.0126 -0.0387 -0.0134 32 F :fzzz -0.0000 -0.0168 0.0162 0.0444 -0.0185 -0.0547 0.0000 Orbital 15 8 B :dxx 0.4113 9 B :dyy -0.4113 11 B :dxx -0.2501 12 B :dyy 0.2501 14 B :fxxz -0.3572 15 B :fyyz 0.3572 27 F :dxx 0.1448 28 F :dyy -0.1448 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px 0.7541 -0.1819 -0.4102 0.5369 1.7859 -1.8965 0.0000 2 B :px -0.4069 0.7868 -1.6716 -4.8157 0.1111 7.1658 -0.0000 3 B :px -0.2503 -1.2017 0.8198 0.5479 0.0482 0.1828 -0.0000 4 B :dxz 0.0840 0.0861 -0.1321 -0.2475 0.0666 0.9139 -0.0000 5 B :dxz 0.0032 -0.0241 0.5639 -1.8512 1.8405 1.2032 -0.0000 6 B :fxxx 0.0081 -0.0676 0.1054 0.2490 0.1848 -0.4312 -0.2043 7 B :fxyy 0.0081 -0.0676 0.1054 0.2490 0.1848 -0.4312 0.6130 8 B :fxzz 0.0292 -0.0446 0.1215 0.0441 0.2565 -0.1343 -0.0000 9 F :px 0.9958 0.2630 0.2354 0.2971 -0.0894 0.5873 -0.0000 10 F :px -0.1896 -0.1716 0.1425 0.6161 0.7600 -0.3389 0.0000 11 F :px -0.1613 0.0300 0.2111 2.3064 -4.0692 -4.1222 0.0000 12 F :dxz -0.0328 -0.0066 0.0139 -0.0016 -0.0359 -0.0142 -0.0000 13 F :dxz -0.0190 0.0394 -0.0684 -0.2031 -0.0762 0.5841 -0.0000 14 F :fxxx 0.0088 0.0088 -0.0024 -0.0255 -0.0561 -0.0074 0.0010 15 F :fxyy 0.0088 0.0088 -0.0024 -0.0255 -0.0561 -0.0074 -0.0030 16 F :fxzz 0.0240 0.0094 0.0069 -0.0110 -0.0473 -0.0406 0.0000 Orbital 8 9 10 11 1 B :px -0.5497 0.5612 0.4572 4.5053 2 B :px -1.6078 4.4741 -0.7312 0.5176 3 B :px 0.1007 -0.9004 -0.0071 -1.4765 4 B :dxz 0.3036 0.3448 1.3597 1.4432 5 B :dxz -1.4989 0.0391 0.3648 0.9755 6 B :fxxx 0.1255 -0.7947 0.0668 -0.1566 7 B :fxyy 0.1255 -0.7947 0.0668 -0.1566 8 B :fxzz -0.7905 -0.5508 1.0878 0.3116 9 F :px -0.3703 0.3677 -0.1498 -2.2415 10 F :px 0.6110 -1.2974 -1.6502 2.0273 11 F :px 2.8118 -0.0191 -0.7628 -2.7980 12 F :dxz -0.0234 -0.0489 -0.0061 0.0013 13 F :dxz -0.1211 0.0171 -0.6887 1.3547 14 F :fxxx -0.0180 0.0616 0.0327 -0.2206 15 F :fxyy -0.0180 0.0616 0.0327 -0.2206 16 F :fxzz -0.0269 0.0673 0.0274 -0.2649 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py 0.7541 -0.1819 -0.4102 0.5369 1.7859 -1.8965 0.0000 2 B :py -0.4069 0.7868 -1.6716 -4.8157 0.1111 7.1658 -0.0000 3 B :py -0.2503 -1.2017 0.8198 0.5479 0.0482 0.1828 -0.0000 4 B :dyz 0.0840 0.0861 -0.1321 -0.2475 0.0666 0.9139 -0.0000 5 B :dyz 0.0032 -0.0241 0.5639 -1.8512 1.8405 1.2032 -0.0000 6 B :fxxy 0.0081 -0.0676 0.1054 0.2490 0.1848 -0.4312 0.6130 7 B :fyyy 0.0081 -0.0676 0.1054 0.2490 0.1848 -0.4312 -0.2043 8 B :fyzz 0.0292 -0.0446 0.1215 0.0441 0.2565 -0.1343 -0.0000 9 F :py 0.9958 0.2630 0.2354 0.2971 -0.0894 0.5873 -0.0000 10 F :py -0.1896 -0.1716 0.1425 0.6161 0.7600 -0.3389 0.0000 11 F :py -0.1613 0.0300 0.2111 2.3064 -4.0692 -4.1222 0.0000 12 F :dyz -0.0328 -0.0066 0.0139 -0.0016 -0.0359 -0.0142 -0.0000 13 F :dyz -0.0190 0.0394 -0.0684 -0.2031 -0.0762 0.5841 -0.0000 14 F :fxxy 0.0088 0.0088 -0.0024 -0.0255 -0.0561 -0.0074 -0.0030 15 F :fyyy 0.0088 0.0088 -0.0024 -0.0255 -0.0561 -0.0074 0.0010 16 F :fyzz 0.0240 0.0094 0.0069 -0.0110 -0.0473 -0.0406 0.0000 Orbital 8 9 10 11 1 B :py -0.5497 0.5612 0.4572 4.5053 2 B :py -1.6078 4.4741 -0.7312 0.5176 3 B :py 0.1007 -0.9004 -0.0071 -1.4765 4 B :dyz 0.3036 0.3448 1.3597 1.4432 5 B :dyz -1.4989 0.0391 0.3648 0.9755 6 B :fxxy 0.1255 -0.7947 0.0668 -0.1566 7 B :fyyy 0.1255 -0.7947 0.0668 -0.1566 8 B :fyzz -0.7905 -0.5508 1.0878 0.3116 9 F :py -0.3703 0.3677 -0.1498 -2.2415 10 F :py 0.6110 -1.2974 -1.6502 2.0273 11 F :py 2.8118 -0.0191 -0.7628 -2.7980 12 F :dyz -0.0234 -0.0489 -0.0061 0.0013 13 F :dyz -0.1211 0.0171 -0.6887 1.3547 14 F :fxxy -0.0180 0.0616 0.0327 -0.2206 15 F :fyyy -0.0180 0.0616 0.0327 -0.2206 16 F :fyzz -0.0269 0.0673 0.0274 -0.2649 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0445 0.5931 0.8226 1.1830 0.5206 0.5567 2 B :dxy -1.0137 -0.4039 -0.5002 -0.0387 -0.1604 0.0457 3 B :fxyz -0.0491 0.7722 -0.7145 1.0321 0.1874 0.4517 4 F :dxy -0.0151 0.0471 -0.0036 0.0155 -0.3611 1.1681 5 F :dxy -0.0209 0.0926 0.2896 -1.7605 -0.1638 -1.2182 6 F :fxyz 0.0094 0.0267 -0.0181 0.0205 1.0098 0.4391 Total CPU time used in SIRIUS : 0.48 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 16:04:50 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.5136 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8480 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -122.1782505746812433 Iter. 1: Coupled cluster CC2 energy : -122.1782320374616688 Iter. 2: Coupled cluster CC2 energy : -122.1795522588927412 Iter. 3: Coupled cluster CC2 energy : -122.1796730768848107 Iter. 4: Coupled cluster CC2 energy : -122.1796312282585717 Iter. 5: Coupled cluster CC2 energy : -122.1796284465209510 Iter. 6: Coupled cluster CC2 energy : -122.1796302378527912 Iter. 7: Coupled cluster CC2 energy : -122.1796301527783584 Iter. 8: Coupled cluster CC2 energy : -122.1796301179629580 Iter. 9: Coupled cluster CC2 energy : -122.1796301311498354 Iter. 10: Coupled cluster CC2 energy : -122.1796301338787316 CC2 energy converged to within 0.10D-07 is -122.179630133879 Final 2-norm of the CC vector function: 1.69712195D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.8811330873 Total MP2 energy: -122.1782505747 Total CC2 energy: -122.1796301339 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2823221588 7.6823767344 2 0.3852538373 10.4832901850 3 0.5906453266 16.0722769148 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.897307975068443 @@ 1 2 -121.794376296582300 @@ 1 3 -121.588984807247584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6871 % Double Excitation Contribution : 2.3129 % ||T1||/||T2|| : 6.4989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.982194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.070719 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.065967 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.048688 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.031879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1426 % Double Excitation Contribution : 1.8574 % ||T1||/||T2|| : 7.2690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.984056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.034493 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.088571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198134 Printed all double excitations greater than 0.027257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8075 % Double Excitation Contribution : 3.1925 % ||T1||/||T2|| : 5.5066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.983272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.055531 | | 1 1 1 1 | 3 2 3 3 | 57 56 | 1652 | -0.040873 | | 1 1 1 1 | 4 3 3 3 | 58 57 | 1710 | 0.069474 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.053108 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.052672 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.053108 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.052672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.196782 Printed all double excitations greater than 0.035735 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2606222586 7.0918924137 2 0.3282266488 8.9315014497 3 0.5639096430 15.3447619555 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.919007875230463 @@ 1 2 -121.851403485034055 @@ 1 3 -121.615720490874025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5158 % Double Excitation Contribution (+/-): 0.0853 % / 0.3989 % ||T1||/||T2|| : 14.3362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.970712 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.031609 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.027842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199515 Printed all double excitations greater than 0.013917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6986 % Double Excitation Contribution (+/-): 0.0435 % / 0.2578 % ||T1||/||T2|| : 18.1884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.975520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.026109 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.012996 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.013349 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.011536 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.014076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199698 Printed all double excitations greater than 0.010979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6672 % Double Excitation Contribution (+/-): 0.0535 % / 0.2792 % ||T1||/||T2|| : 17.3062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.996034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.018826 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.021297 | | 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | 0.018298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199667 Printed all double excitations greater than 0.011537 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 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 0.2819554216 7.6723973083 2 0.5270806747 14.3425947497 3 0.7125456173 19.3893525599 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.897674712239990 @@ 2 2 -121.652549459148403 @@ 2 3 -121.467084516563688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9531 % Double Excitation Contribution : 3.0469 % ||T1||/||T2|| : 5.6409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.981952 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.080727 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.093023 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196930 Printed all double excitations greater than 0.034911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9688 % Double Excitation Contribution : 2.0312 % ||T1||/||T2|| : 6.9448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.982298 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.053447 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.038002 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.036437 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.036437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.028504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6868 % Double Excitation Contribution : 4.3132 % ||T1||/||T2|| : 4.7101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.649591 | | 2 1 | 3 3 | 33 | | -0.712811 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.043679 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.086406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041536 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 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 0.2321006500 6.3157799616 2 0.4348061148 11.8316762479 3 0.7045674605 19.1722558682 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.947529483913499 @@ 2 2 -121.744824019032805 @@ 2 3 -121.475062673425924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6621 % Double Excitation Contribution (+/-): 0.0507 % / 0.2871 % ||T1||/||T2|| : 17.1747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.943792 | | 2 1 | 2 3 | 32 | | 0.315553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.017411 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.026732 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.016015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199662 Printed all double excitations greater than 0.011625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6204 % Double Excitation Contribution (+/-): 0.0624 % / 0.3172 % ||T1||/||T2|| : 16.1996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.308306 | | 2 1 | 2 3 | 32 | | 0.940405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.014813 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.012495 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.020982 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.020668 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.015854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199620 Printed all double excitations greater than 0.012323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1676 % Double Excitation Contribution (+/-): 0.2080 % / 0.6244 % ||T1||/||T2|| : 10.9147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.530857 | | 2 1 | 3 3 | 33 | | -0.820799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.022747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018247 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 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 0.2819554216 7.6723973083 2 0.5270806747 14.3425947497 3 0.7125456173 19.3893525599 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.897674712239990 @@ 3 2 -121.652549459148375 @@ 3 3 -121.467084516563588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9531 % Double Excitation Contribution : 3.0469 % ||T1||/||T2|| : 5.6409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.981952 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.080727 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.093023 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196930 Printed all double excitations greater than 0.034911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9688 % Double Excitation Contribution : 2.0312 % ||T1||/||T2|| : 6.9448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.982298 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.053447 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.038002 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.036437 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.036437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.028504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6868 % Double Excitation Contribution : 4.3132 % ||T1||/||T2|| : 4.7101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.649591 | | 3 1 | 3 3 | 33 | | -0.712811 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | -0.043679 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.086406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041536 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 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 0.2321006500 6.3157799616 2 0.4348061148 11.8316762479 3 0.7045674605 19.1722558682 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.947529483913499 @@ 3 2 -121.744824019032777 @@ 3 3 -121.475062673425811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6621 % Double Excitation Contribution (+/-): 0.0507 % / 0.2871 % ||T1||/||T2|| : 17.1747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.943792 | | 3 1 | 2 3 | 32 | | 0.315553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.017411 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.026732 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.016015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199662 Printed all double excitations greater than 0.011625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6204 % Double Excitation Contribution (+/-): 0.0624 % / 0.3172 % ||T1||/||T2|| : 16.1996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.308306 | | 3 1 | 2 3 | 32 | | 0.940405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.014813 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.012495 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.020982 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.020668 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.015854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199620 Printed all double excitations greater than 0.012323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1676 % Double Excitation Contribution (+/-): 0.2080 % / 0.6244 % ||T1||/||T2|| : 10.9147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.530857 | | 3 1 | 3 3 | 33 | | -0.820799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.022747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018247 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5906458367 16.0722907954 2 0.9509878268 25.8776951340 3 0.9580897610 26.0709485952 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.588984297142730 @@ 4 2 -121.228642307079468 @@ 4 3 -121.221540372842739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1006 % Double Excitation Contribution : 3.8994 % ||T1||/||T2|| : 4.9644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.979676 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.105816 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.052485 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.052485 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.053519 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.055318 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | -0.040707 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.069215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.196062 Printed all double excitations greater than 0.039494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9533 % Double Excitation Contribution : 17.0467 % ||T1||/||T2|| : 2.2060 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 | 34 | | 0.622586 | | 3 2 | 1 1 | 19 | | 0.622588 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.364294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.182157 Printed all double excitations greater than 0.082575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7521 % Double Excitation Contribution : 4.2479 % ||T1||/||T2|| : 4.7477 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 | 34 | | 0.666933 | | 3 2 | 1 1 | 19 | | -0.666942 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | -0.048237 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | 0.048238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.195706 Printed all double excitations greater than 0.041221 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5639099302 15.3447697712 2 0.9477614835 25.7899018656 3 0.9516952854 25.8969460619 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.615720203653240 @@ 4 2 -121.231868650425938 @@ 4 3 -121.227934848477744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6673 % Double Excitation Contribution (+/-): 0.0535 % / 0.2792 % ||T1||/||T2|| : 17.3075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.996034 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.018815 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.021283 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.018302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199667 Printed all double excitations greater than 0.011536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5587 % Double Excitation Contribution (+/-): 0.4364 % / 1.0049 % ||T1||/||T2|| : 8.2694 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 | 34 | | 0.667146 | | 3 2 | 1 1 | 19 | | 0.667074 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 4 1 2 1 | 19 1 | (-) 19 | 0.005168 | | 3 2 1 1 | 2 1 3 1 | 32 1 | (-) 32 | 0.005084 | | 3 2 1 1 | 1 4 1 2 | 1 19 | (-) 1405 | -0.005169 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.019295 | | 3 2 1 1 | 1 2 1 3 | 1 32 | (-) 2419 | -0.005085 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.019305 | | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.005637 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.005185 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.005539 | | 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | -0.006501 | | 1 2 3 1 | 3 1 1 1 | 54 1 | (-) 54 | 0.006361 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.006562 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.009402 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.007556 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.009401 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.007556 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.006563 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.005635 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.005186 | | 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | -0.006501 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.005540 | | 3 1 1 2 | 1 15 1 1 | 1 60 | (-) 4603 | 0.006362 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.011702 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.012834 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | -0.007919 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | 0.008579 | | 4 1 1 1 | 2 16 3 2 | 14 43 | (+) 8114 | -0.009967 | | 4 1 1 1 | 2 16 3 2 | 14 43 | (-) 8114 | 0.010298 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | 0.004830 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | -0.005169 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.011933 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.013338 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.014774 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.009854 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.017060 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.006042 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.007341 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.011935 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.013339 | | 4 1 1 1 | 2 24 2 3 | 8 78 | (+) 9788 | 0.006952 | | 4 1 1 1 | 2 24 2 3 | 8 78 | (-) 9788 | -0.007548 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.013044 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.008613 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.015419 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.007052 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | -0.010189 | | 4 1 1 1 | 4 25 2 3 | 10 79 | (-) 9838 | 0.006104 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.014776 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.009855 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.017062 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.006165 | | 3 1 2 1 | 5 16 1 2 | 23 43 | (+) 8123 | 0.006951 | | 3 1 2 1 | 5 16 1 2 | 23 43 | (-) 8123 | -0.007547 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.008047 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | -0.011996 | | 3 1 2 1 | 7 17 1 2 | 25 44 | (-) 8173 | 0.006980 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.013043 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.006164 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.008612 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.013941 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.015417 | | 3 1 2 1 | 1 23 1 3 | 19 77 | (+) 9751 | 0.005240 | | 3 1 2 1 | 1 23 1 3 | 19 77 | (-) 9751 | -0.005552 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.005048 | | 3 1 2 1 | 5 23 1 3 | 23 77 | (+) 9755 | -0.006390 | | 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | 0.007118 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.018343 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.023530 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.006028 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.007248 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.009638 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.013314 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.008138 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.010216 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.008048 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | -0.011997 | | 3 1 2 1 | 7 25 1 3 | 25 79 | (-) 9853 | 0.006981 | | 2 1 3 1 | 1 15 1 2 | 34 42 | (+) 8086 | 0.005239 | | 2 1 3 1 | 1 15 1 2 | 34 42 | (-) 8086 | -0.005551 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.005048 | | 2 1 3 1 | 5 15 1 2 | 38 42 | (+) 8090 | -0.006389 | | 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | 0.007118 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.018340 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.023526 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.006027 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.007247 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.009637 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.013313 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.008137 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.010215 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006466 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.007052 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | 0.010338 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | -0.010188 | | 2 1 3 1 | 7 17 1 2 | 40 44 | (+) 8188 | -0.006377 | | 2 1 3 1 | 7 17 1 2 | 40 44 | (-) 8188 | 0.006103 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.011703 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.012836 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | -0.007920 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | 0.008580 | | 2 1 3 1 | 14 23 1 3 | 47 77 | (+) 9779 | -0.009968 | | 2 1 3 1 | 14 23 1 3 | 47 77 | (-) 9779 | 0.010299 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | 0.004830 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | -0.005169 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.006043 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.007341 | | 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | -0.010339 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.013943 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006466 | | 2 3 3 3 | 7 3 1 1 | 40 99 | (+) 10828 | 0.006378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.004802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5395 % Double Excitation Contribution (+/-): 0.4440 % / 6.0165 % ||T1||/||T2|| : 3.8051 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 | 34 | | 0.659506 | | 3 2 | 1 1 | 19 | | -0.659669 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.222708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.193432 Printed all double excitations greater than 0.050835 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -122.1796301338787316 Iter. 1: Coupled cluster CCSD energy : -122.1861348489974830 Iter. 2: Coupled cluster CCSD energy : -122.1903342003718649 Iter. 3: Coupled cluster CCSD energy : -122.1900586104481050 Iter. 4: Coupled cluster CCSD energy : -122.1899872774888962 Iter. 5: Coupled cluster CCSD energy : -122.1899924778299038 Iter. 6: Coupled cluster CCSD energy : -122.1899909342920978 Iter. 7: Coupled cluster CCSD energy : -122.1899909171913947 Iter. 8: Coupled cluster CCSD energy : -122.1899910276875829 Iter. 9: Coupled cluster CCSD energy : -122.1899910170748598 Iter. 10: Coupled cluster CCSD energy : -122.1899910149509196 CCSD energy converged to within 0.10D-07 is -122.189991014951 Final 2-norm of the CC vector function: 3.69382698D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.8811330873 Total RSTAR energy: -122.1796301339 Total CCSD energy: -122.1899910150 +--------------------------------------------+ ! 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: 13665 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 0.2812376037 7.6528644891 2 0.3808127209 10.3624412605 3 0.5674627257 15.4414462541 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.908753411230037 @@ 1 2 -121.809178294048280 @@ 1 3 -121.622528289241913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2541 % Double Excitation Contribution : 3.7459 % ||T1||/||T2|| : 5.0691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.975065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.082346 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.093410 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.078175 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.042409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196218 Printed all double excitations greater than 0.038709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2952 % Double Excitation Contribution : 3.7048 % ||T1||/||T2|| : 5.0983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.975108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059236 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.127823 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.045164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5648 % Double Excitation Contribution : 16.4352 % ||T1||/||T2|| : 2.2549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.913084 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.150741 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.203456 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.150741 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.203456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.182828 Printed all double excitations greater than 0.081081 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.2612897397 7.1100554971 2 0.3295731906 8.9681427146 3 0.5624366388 15.3046794731 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.928701275251456 @@ 1 2 -121.860417824353561 @@ 1 3 -121.627554376115668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2479 % Double Excitation Contribution (+/-): 0.0856 % / 0.6666 % ||T1||/||T2|| : 11.4872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.971913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.043610 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.036284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4636 % Double Excitation Contribution (+/-): 0.0420 % / 0.4943 % ||T1||/||T2|| : 13.6175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.977304 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038593 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.021623 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.018774 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.016874 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.017945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2362 % Double Excitation Contribution (+/-): 0.0590 % / 0.7048 % ||T1||/||T2|| : 11.3988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.994046 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.033955 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.038580 | | 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | 0.031846 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.018440 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.018440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017479 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2784956918 7.5782532714 2 0.5247232878 14.2784469873 3 0.6920595887 18.8318993631 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.911495323115162 @@ 2 2 -121.665267727185295 @@ 2 3 -121.497931426295722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6971 % Double Excitation Contribution : 5.3029 % ||T1||/||T2|| : 4.2258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.970312 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.102193 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.130909 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.086925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9254 % Double Excitation Contribution : 4.0746 % ||T1||/||T2|| : 4.8521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.971943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.076972 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.064701 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.042857 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.061659 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.042857 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.061659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1342 % Double Excitation Contribution : 26.8658 % ||T1||/||T2|| : 1.6499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 33 | | -0.846584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.217707 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.314163 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.124946 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.164368 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.204979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.171037 Printed all double excitations greater than 0.103664 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.2328874180 6.3371890080 2 0.4344415996 11.8217572840 3 0.6940734495 18.8866993034 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.957103596981540 @@ 2 2 -121.755549415331515 @@ 2 3 -121.495917565483154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3930 % Double Excitation Contribution (+/-): 0.0505 % / 0.5565 % ||T1||/||T2|| : 12.7964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.944190 | | 2 1 | 2 3 | 32 | | 0.309906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026949 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.040550 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025149 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2534 % Double Excitation Contribution (+/-): 0.0643 % / 0.6823 % ||T1||/||T2|| : 11.5301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.298843 | | 2 1 | 2 3 | 32 | | 0.941649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021188 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.018106 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.038966 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.035470 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.026415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2141 % Double Excitation Contribution (+/-): 0.1893 % / 22.5966 % ||T1||/||T2|| : 1.8408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.468831 | | 2 1 | 3 3 | 33 | | -0.719996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.372493 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.130642 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.106799 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.208134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.175743 Printed all double excitations greater than 0.095469 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2784956918 7.5782532714 2 0.5247232878 14.2784469873 3 0.6920595887 18.8318993631 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.911495323115176 @@ 3 2 -121.665267727185295 @@ 3 3 -121.497931426295750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6971 % Double Excitation Contribution : 5.3029 % ||T1||/||T2|| : 4.2258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.970312 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.102193 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.130909 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.086925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9254 % Double Excitation Contribution : 4.0746 % ||T1||/||T2|| : 4.8521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.971943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.076972 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.064701 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.042857 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.061659 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.042857 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.061659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1342 % Double Excitation Contribution : 26.8658 % ||T1||/||T2|| : 1.6499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 33 | | -0.846584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.217707 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.314163 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.124946 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.164368 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.204979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.171037 Printed all double excitations greater than 0.103664 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.2328874180 6.3371890080 2 0.4344415996 11.8217572840 3 0.6940734495 18.8866993034 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.957103596981540 @@ 3 2 -121.755549415331515 @@ 3 3 -121.495917565483154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3930 % Double Excitation Contribution (+/-): 0.0505 % / 0.5565 % ||T1||/||T2|| : 12.7964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.944190 | | 3 1 | 2 3 | 32 | | 0.309906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026949 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.040550 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025149 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2534 % Double Excitation Contribution (+/-): 0.0643 % / 0.6823 % ||T1||/||T2|| : 11.5301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.298843 | | 3 1 | 2 3 | 32 | | 0.941649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021188 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.018106 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.038966 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.035470 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.026415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2141 % Double Excitation Contribution (+/-): 0.1893 % / 22.5966 % ||T1||/||T2|| : 1.8408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.468831 | | 3 1 | 3 3 | 33 | | -0.719996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.372493 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.130642 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.106799 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.208134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.175743 Printed all double excitations greater than 0.095469 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.5674638012 15.4414755210 2 0.7052074143 19.1896698973 3 0.8117638321 22.0892175217 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.622527213703421 @@ 4 2 -121.484783600685191 @@ 4 3 -121.378227182898911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2895 % Double Excitation Contribution : 20.7105 % ||T1||/||T2|| : 1.9566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.889422 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.293653 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.198195 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.198195 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.126492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.178089 Printed all double excitations greater than 0.091018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1436 % Double Excitation Contribution : 83.8564 % ||T1||/||T2|| : 0.4388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.386714 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.755940 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.327529 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.327529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.080358 Printed all double excitations greater than 0.183146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4045 % Double Excitation Contribution : 97.5955 % ||T1||/||T2|| : 0.1570 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 | 34 | | -0.108275 | | 3 2 | 1 1 | 19 | | 0.108275 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.684724 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.684724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.031013 Printed all double excitations greater than 0.197581 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.5624369464 15.3046878415 2 0.6600363163 17.9605017946 3 0.8191674741 22.2906808695 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.627554068582441 @@ 4 2 -121.529954698679916 @@ 4 3 -121.370823540872294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2362 % Double Excitation Contribution (+/-): 0.0590 % / 0.7048 % ||T1||/||T2|| : 11.3981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.994046 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.018441 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.018441 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.033957 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.038587 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.031855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5839 % Double Excitation Contribution (+/-): 0.1966 % / 96.2195 % ||T1||/||T2|| : 0.1928 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 | 34 | | -0.126864 | | 2 3 | 2 1 | 35 | | -0.039747 | | 3 2 | 1 1 | 19 | | 0.126864 | | 3 2 | 2 1 | 20 | | 0.039747 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.786708 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.394876 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.394876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.037862 Printed all double excitations greater than 0.196383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6338 % Double Excitation Contribution (+/-): 0.2203 % / 87.1458 % ||T1||/||T2|| : 0.3803 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 | 34 | | -0.233204 | | 3 2 | 1 1 | 19 | | -0.233204 | | 4 1 | 1 3 | 13 | | 0.113228 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.643300 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.643300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.071088 Printed all double excitations greater than 0.186940 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -122.1899910149509196 Iter. 1: Coupled cluster CC3 energy : -122.1965734234748027 Iter. 2: Coupled cluster CC3 energy : -122.1966922949398082 Iter. 3: Coupled cluster CC3 energy : -122.1968488923728700 Iter. 4: Coupled cluster CC3 energy : -122.1968655881422876 Iter. 5: Coupled cluster CC3 energy : -122.1968607860655283 Iter. 6: Coupled cluster CC3 energy : -122.1968608528159024 Iter. 7: Coupled cluster CC3 energy : -122.1968610013155541 Iter. 8: Coupled cluster CC3 energy : -122.1968609568574351 Iter. 9: Coupled cluster CC3 energy : -122.1968609620212760 CC3 energy converged to within 0.10D-07 is -122.196860962021 Final 2-norm of the CC vector function: 2.81277620D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.8811330873 Total RSTAR energy: -122.1899910150 Total CC3 energy: -122.1968609620 +--------------------------------------------+ ! 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: 13665 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= 0.567463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2806279032 7.6362736937 2 0.3797159760 10.3325973144 3 0.5586600241 15.2019125578 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.916233058831082 @@ 1 2 -121.817144985992798 @@ 1 3 -121.638200937949961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6329 % Double Excitation Contribution : 4.3671 % ||T1||/||T2|| : 4.6796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.971852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.092541 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.099123 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.083000 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195584 Printed all double excitations greater than 0.041795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9683 % Double Excitation Contribution : 4.0317 % ||T1||/||T2|| : 4.8789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.973733 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062121 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.132813 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.046389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1412 % Double Excitation Contribution : 24.8588 % ||T1||/||T2|| : 1.7386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.865498 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.203561 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.251515 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.203561 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.251515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.173368 Printed all double excitations greater than 0.099717 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= 0.558660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280628 7.636288 2 0.379717 10.332625 3 0.558683 15.202529 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -121.638178269176052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6329 % Double Excitation Contribution : 4.3671 % ||T1||/||T2|| : 4.6796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.971853 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.092541 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.099123 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.083000 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195584 Printed all double excitations greater than 0.041795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9683 % Double Excitation Contribution : 4.0317 % ||T1||/||T2|| : 4.8789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.973732 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062122 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.132813 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.046389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1487 % Double Excitation Contribution : 24.8513 % ||T1||/||T2|| : 1.7389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.865542 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.203523 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.251487 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.203523 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.251487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.173377 Printed all double excitations greater than 0.099702 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= 0.379717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280706 7.638398 2 0.379781 10.334359 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -121.817080240086142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6720 % Double Excitation Contribution : 4.3280 % ||T1||/||T2|| : 4.7017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.972061 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.091821 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.098741 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.082732 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195624 Printed all double excitations greater than 0.041608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9861 % Double Excitation Contribution : 4.0139 % ||T1||/||T2|| : 4.8901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.973816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061940 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.132516 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.046354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195945 Printed all double excitations greater than 0.040070 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280746 7.639477 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -121.916115332437315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6917 % Double Excitation Contribution : 4.3083 % ||T1||/||T2|| : 4.7128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.972164 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.091468 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.098544 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.082575 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041513 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.562437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2612564034 7.1091483697 2 0.3303463419 8.9891812315 3 0.5625468225 15.3076777238 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.935604558640293 @@ 1 2 -121.866514620130772 @@ 1 3 -121.634314139496112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1358 % Double Excitation Contribution (+/-): 0.1005 % / 0.7637 % ||T1||/||T2|| : 10.7106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.971364 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046918 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.038384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3950 % Double Excitation Contribution (+/-): 0.0497 % / 0.5554 % ||T1||/||T2|| : 12.8172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.978110 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041717 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.022400 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019864 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.017039 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.017907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1239 % Double Excitation Contribution (+/-): 0.0669 % / 0.8092 % ||T1||/||T2|| : 10.6370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.993514 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.037304 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.040388 | | 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | 0.033180 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.021456 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.021456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018720 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= 0.562547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261256 7.109149 2 0.330346 8.989182 3 0.562547 15.307678 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 -121.634314130157350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1358 % Double Excitation Contribution (+/-): 0.1005 % / 0.7637 % ||T1||/||T2|| : 10.7106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.971364 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046918 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.038384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3950 % Double Excitation Contribution (+/-): 0.0497 % / 0.5554 % ||T1||/||T2|| : 12.8172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.978110 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041717 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.022400 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019864 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.017039 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.017907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1239 % Double Excitation Contribution (+/-): 0.0669 % / 0.8092 % ||T1||/||T2|| : 10.6370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.993514 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.037304 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.040388 | | 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | 0.033180 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.021456 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.021456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018720 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= 0.330346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261317 7.110802 2 0.330335 8.988875 Converged root to diff. 0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -121.866525871204260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1435 % Double Excitation Contribution (+/-): 0.0996 % / 0.7569 % ||T1||/||T2|| : 10.7590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.971426 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046648 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.038231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3996 % Double Excitation Contribution (+/-): 0.0491 % / 0.5513 % ||T1||/||T2|| : 12.8663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.978060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041476 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.022357 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019798 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.017034 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.017915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015498 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261335 7.111274 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -121.935526432008132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1454 % Double Excitation Contribution (+/-): 0.0993 % / 0.7552 % ||T1||/||T2|| : 10.7710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.971441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.046585 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.038196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018489 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.692060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2778494348 7.5606677239 2 0.5234228964 14.2430615379 3 0.6713614052 18.2686731413 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.919011527184011 @@ 2 2 -121.673438065632709 @@ 2 3 -121.525499556796518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0096 % Double Excitation Contribution : 5.9904 % ||T1||/||T2|| : 3.9615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.966709 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.113689 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137628 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.090536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.193917 Printed all double excitations greater than 0.048951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9942 % Double Excitation Contribution : 5.0058 % ||T1||/||T2|| : 4.3562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.967312 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.100808 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.073828 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.047632 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.064401 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.047632 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.064401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194930 Printed all double excitations greater than 0.044747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2272 % Double Excitation Contribution : 68.7728 % ||T1||/||T2|| : 0.6738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 33 | | -0.541287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.592756 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.271611 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.424767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.111763 Printed all double excitations greater than 0.165859 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= 0.671361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277857 7.560869 2 0.523440 14.243531 3 0.671591 18.274918 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= 0.671591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277857 7.560868 2 0.523440 14.243526 3 0.671588 18.274850 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -121.525272577392201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0147 % Double Excitation Contribution : 5.9853 % ||T1||/||T2|| : 3.9633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.966736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.113594 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137578 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.090511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.193922 Printed all double excitations greater than 0.048930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9997 % Double Excitation Contribution : 5.0003 % ||T1||/||T2|| : 4.3588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.967341 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.100600 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.073777 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.047626 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.064408 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.047626 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.064408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194936 Printed all double excitations greater than 0.044723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.5525 % Double Excitation Contribution : 68.4475 % ||T1||/||T2|| : 0.6790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 33 | | -0.544352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.590370 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.272480 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.423377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.112343 Printed all double excitations greater than 0.165466 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= 0.523440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277906 7.562214 2 0.523565 14.246929 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= 0.523565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277906 7.562213 2 0.523565 14.246927 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 -121.673296027051961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0502 % Double Excitation Contribution : 5.9498 % ||T1||/||T2|| : 3.9758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.966924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112937 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137228 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.090336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.193959 Printed all double excitations greater than 0.048784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0542 % Double Excitation Contribution : 4.9458 % ||T1||/||T2|| : 4.3840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.967621 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.099115 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.073285 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.047365 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.064311 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.047365 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.064311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.194991 Printed all double excitations greater than 0.044478 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277986 7.564377 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -121.918875201011801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1004 % Double Excitation Contribution : 5.8996 % ||T1||/||T2|| : 3.9938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.967192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112024 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.136743 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.090086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194011 Printed all double excitations greater than 0.048578 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.694073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2333555770 6.3499282640 2 0.4344781586 11.8227521035 3 0.6544758010 17.8091924776 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.963505384994491 @@ 2 2 -121.762382803456973 @@ 2 3 -121.542385161005399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3159 % Double Excitation Contribution (+/-): 0.0587 % / 0.6254 % ||T1||/||T2|| : 12.0492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.943893 | | 2 1 | 2 3 | 32 | | 0.309335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029797 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042586 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.026310 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1421 % Double Excitation Contribution (+/-): 0.0747 % / 0.7832 % ||T1||/||T2|| : 10.7501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.298856 | | 2 1 | 2 3 | 32 | | 0.940992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023113 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.018957 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.043545 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037045 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.027844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0621 % Double Excitation Contribution (+/-): 0.2583 % / 83.6796 % ||T1||/||T2|| : 0.4374 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 | 46 | | -0.122163 | | 2 1 | 1 2 | 16 | | 0.269854 | | 2 1 | 1 3 | 31 | | -0.107781 | | 2 1 | 3 3 | 33 | | -0.221747 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.768175 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.389311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.080155 Printed all double excitations greater than 0.183235 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= 0.654476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233349 6.349758 2 0.434478 11.822743 3 0.655090 17.825897 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= 0.655090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233349 6.349760 2 0.434478 11.822743 3 0.655082 17.825678 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -121.541779329021381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3162 % Double Excitation Contribution (+/-): 0.0587 % / 0.6251 % ||T1||/||T2|| : 12.0517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.943907 | | 2 1 | 2 3 | 32 | | 0.309300 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029759 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042584 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.026300 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1423 % Double Excitation Contribution (+/-): 0.0747 % / 0.7830 % ||T1||/||T2|| : 10.7515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.298779 | | 2 1 | 2 3 | 32 | | 0.941018 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023113 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.018962 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.043527 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037045 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.027834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3311 % Double Excitation Contribution (+/-): 0.2586 % / 83.4103 % ||T1||/||T2|| : 0.4418 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 | 46 | | -0.122288 | | 2 1 | 1 2 | 16 | | 0.272308 | | 2 1 | 1 3 | 31 | | -0.107626 | | 2 1 | 3 3 | 33 | | -0.224438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.766272 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.389252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.080824 Printed all double excitations greater than 0.182941 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= 0.434478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233385 6.350726 2 0.434559 11.824960 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -121.762301667024772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3221 % Double Excitation Contribution (+/-): 0.0581 % / 0.6198 % ||T1||/||T2|| : 12.1044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.943963 | | 2 1 | 2 3 | 32 | | 0.309258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029539 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042400 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.026226 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1502 % Double Excitation Contribution (+/-): 0.0739 % / 0.7759 % ||T1||/||T2|| : 10.8013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.298640 | | 2 1 | 2 3 | 32 | | 0.941118 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022918 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.018864 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.043264 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.036942 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.027760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018437 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233411 6.351427 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -121.963450318963197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3263 % Double Excitation Contribution (+/-): 0.0577 % / 0.6160 % ||T1||/||T2|| : 12.1424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.944014 | | 2 1 | 2 3 | 32 | | 0.309197 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029365 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042271 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.026164 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016416 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.692060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2778494348 7.5606677239 2 0.5234228964 14.2430615379 3 0.6713614052 18.2686731413 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.919011527184011 @@ 3 2 -121.673438065632723 @@ 3 3 -121.525499556796490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0096 % Double Excitation Contribution : 5.9904 % ||T1||/||T2|| : 3.9615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.966709 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.113689 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137628 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.090536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.193917 Printed all double excitations greater than 0.048951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9942 % Double Excitation Contribution : 5.0058 % ||T1||/||T2|| : 4.3562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.967312 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.100808 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.073828 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.047632 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.064401 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.047632 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.064401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194930 Printed all double excitations greater than 0.044747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2272 % Double Excitation Contribution : 68.7728 % ||T1||/||T2|| : 0.6738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 33 | | -0.541287 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.592756 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.271611 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.424767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.111763 Printed all double excitations greater than 0.165859 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= 0.671361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277857 7.560869 2 0.523440 14.243531 3 0.671591 18.274918 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= 0.671591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277857 7.560868 2 0.523440 14.243526 3 0.671588 18.274850 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -121.525272577392172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0147 % Double Excitation Contribution : 5.9853 % ||T1||/||T2|| : 3.9633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.966736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.113594 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137578 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.090511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.193922 Printed all double excitations greater than 0.048930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9997 % Double Excitation Contribution : 5.0003 % ||T1||/||T2|| : 4.3588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.967341 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.100600 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.073777 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.047626 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.064408 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.047626 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.064408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194936 Printed all double excitations greater than 0.044723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.5525 % Double Excitation Contribution : 68.4475 % ||T1||/||T2|| : 0.6790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 33 | | -0.544352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.590370 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.272480 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.423377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.112343 Printed all double excitations greater than 0.165466 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= 0.523440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277906 7.562214 2 0.523565 14.246929 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= 0.523565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277906 7.562213 2 0.523565 14.246927 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 -121.673296027051961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0502 % Double Excitation Contribution : 5.9498 % ||T1||/||T2|| : 3.9758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.966924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112937 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.137228 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.090336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.193959 Printed all double excitations greater than 0.048784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0542 % Double Excitation Contribution : 4.9458 % ||T1||/||T2|| : 4.3840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.967621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.099115 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.073285 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.047365 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.064311 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.047365 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.064311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.194991 Printed all double excitations greater than 0.044478 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277986 7.564377 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -121.918875201011801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1004 % Double Excitation Contribution : 5.8996 % ||T1||/||T2|| : 3.9938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.967192 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112024 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.136743 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.090086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194011 Printed all double excitations greater than 0.048578 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.694073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2333555770 6.3499282640 2 0.4344781586 11.8227521035 3 0.6544758010 17.8091924776 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.963505384994491 @@ 3 2 -121.762382803456973 @@ 3 3 -121.542385161005399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3159 % Double Excitation Contribution (+/-): 0.0587 % / 0.6254 % ||T1||/||T2|| : 12.0492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.943893 | | 3 1 | 2 3 | 32 | | 0.309335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029797 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042586 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.026310 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1421 % Double Excitation Contribution (+/-): 0.0747 % / 0.7832 % ||T1||/||T2|| : 10.7501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.298856 | | 3 1 | 2 3 | 32 | | 0.940992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023113 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.018957 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.043545 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037045 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.027844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0621 % Double Excitation Contribution (+/-): 0.2583 % / 83.6796 % ||T1||/||T2|| : 0.4374 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 | 52 | | -0.122163 | | 3 1 | 1 2 | 16 | | 0.269854 | | 3 1 | 1 3 | 31 | | -0.107781 | | 3 1 | 3 3 | 33 | | -0.221747 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.768175 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.389311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.080155 Printed all double excitations greater than 0.183235 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= 0.654476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233349 6.349758 2 0.434478 11.822743 3 0.655090 17.825897 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= 0.655090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233349 6.349760 2 0.434478 11.822743 3 0.655082 17.825678 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -121.541779329021381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3162 % Double Excitation Contribution (+/-): 0.0587 % / 0.6251 % ||T1||/||T2|| : 12.0517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.943907 | | 3 1 | 2 3 | 32 | | 0.309300 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029759 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042584 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.026300 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1423 % Double Excitation Contribution (+/-): 0.0747 % / 0.7830 % ||T1||/||T2|| : 10.7515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.298779 | | 3 1 | 2 3 | 32 | | 0.941018 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.023113 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.018962 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.043527 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037045 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.027834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3311 % Double Excitation Contribution (+/-): 0.2586 % / 83.4103 % ||T1||/||T2|| : 0.4418 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 | 52 | | -0.122288 | | 3 1 | 1 2 | 16 | | 0.272308 | | 3 1 | 1 3 | 31 | | -0.107626 | | 3 1 | 3 3 | 33 | | -0.224438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.766272 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.389252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.080824 Printed all double excitations greater than 0.182941 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= 0.434478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233385 6.350726 2 0.434559 11.824960 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -121.762301667024772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3221 % Double Excitation Contribution (+/-): 0.0581 % / 0.6198 % ||T1||/||T2|| : 12.1044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.943963 | | 3 1 | 2 3 | 32 | | 0.309258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029539 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042400 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.026226 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1502 % Double Excitation Contribution (+/-): 0.0739 % / 0.7759 % ||T1||/||T2|| : 10.8013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.298640 | | 3 1 | 2 3 | 32 | | 0.941118 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022918 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.018864 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.043264 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.036942 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.027760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018437 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233411 6.351427 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -121.963450318963197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3263 % Double Excitation Contribution (+/-): 0.0577 % / 0.6160 % ||T1||/||T2|| : 12.1424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.944014 | | 3 1 | 2 3 | 32 | | 0.309197 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029365 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.042271 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.026164 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016416 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.811764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5578299026 15.1793238040 2 0.6710396868 18.2599187384 3 0.7739951859 21.0614803792 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.639031059399954 @@ 4 2 -121.525821275192840 @@ 4 3 -121.422865776159142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.7775 % Double Excitation Contribution : 32.2225 % ||T1||/||T2|| : 1.4503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.821964 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.398635 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.243466 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.243466 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.133203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.164654 Printed all double excitations greater than 0.113530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1221 % Double Excitation Contribution : 74.8779 % ||T1||/||T2|| : 0.5792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.493351 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.729207 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.276230 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.276230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.100244 Printed all double excitations greater than 0.173064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4664 % Double Excitation Contribution : 98.5336 % ||T1||/||T2|| : 0.1220 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 | 34 | | -0.084103 | | 3 2 | 1 1 | 19 | | 0.084103 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.686281 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.686281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.024219 Printed all double excitations greater than 0.198528 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= 0.773995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557969 15.183111 2 0.671435 18.270682 3 0.774387 21.072145 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= 0.774387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557968 15.183072 2 0.671431 18.270572 3 0.774383 21.072037 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -121.422477838073519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.9427 % Double Excitation Contribution : 32.0573 % ||T1||/||T2|| : 1.4558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.822971 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.397113 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.243000 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.243000 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.133251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.164855 Printed all double excitations greater than 0.113238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9942 % Double Excitation Contribution : 75.0058 % ||T1||/||T2|| : 0.5773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.492016 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.729456 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.277199 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.277199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.099988 Printed all double excitations greater than 0.173212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4705 % Double Excitation Contribution : 98.5295 % ||T1||/||T2|| : 0.1222 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 | 34 | | -0.084222 | | 3 2 | 1 1 | 19 | | 0.084222 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.686273 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.686273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.024253 Printed all double excitations greater than 0.198524 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= 0.671431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558325 15.192804 2 0.672455 18.298436 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= 0.672455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558322 15.192713 2 0.672445 18.298170 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -121.524415573117764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.3662 % Double Excitation Contribution : 31.6338 % ||T1||/||T2|| : 1.4701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.825546 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.393210 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.241786 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.241786 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.133351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.165368 Printed all double excitations greater than 0.112488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.6716 % Double Excitation Contribution : 75.3284 % ||T1||/||T2|| : 0.5723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.488615 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.730067 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.279657 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.279657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.099341 Printed all double excitations greater than 0.173584 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558687 15.202637 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558686 15.202607 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -121.638175416811436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7991 % Double Excitation Contribution : 31.2009 % ||T1||/||T2|| : 1.4849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.828169 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.389225 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.240516 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.240516 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.133426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.165890 Printed all double excitations greater than 0.111716 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.819167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5624882082 15.3060827460 2 0.6174131822 16.8006673184 3 0.7820433330 21.2804816032 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.634372753854095 @@ 4 2 -121.579447779776686 @@ 4 3 -121.414817629018984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1150 % Double Excitation Contribution (+/-): 0.0674 % / 0.8175 % ||T1||/||T2|| : 10.5830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.993473 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.021701 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.021701 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.037590 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040533 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.033273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5131 % Double Excitation Contribution (+/-): 0.2166 % / 97.2704 % ||T1||/||T2|| : 0.1606 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 | 34 | | -0.106247 | | 2 3 | 2 1 | 35 | | -0.032638 | | 3 2 | 1 1 | 19 | | 0.106247 | | 3 2 | 2 1 | 20 | | 0.032638 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.804961 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.379806 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.379806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.031705 Printed all double excitations greater than 0.197471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6508 % Double Excitation Contribution (+/-): 0.2487 % / 91.1005 % ||T1||/||T2|| : 0.3077 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 | 34 | | -0.181248 | | 3 2 | 1 1 | 19 | | -0.181248 | | 4 1 | 1 3 | 13 | | 0.130525 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.656795 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.656795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.058825 Printed all double excitations greater than 0.191154 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= 0.782043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562485 15.306008 2 0.617912 16.814242 3 0.782420 21.290718 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= 0.782420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562485 15.306009 2 0.617907 16.814111 3 0.782416 21.290624 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -121.414444901402419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1155 % Double Excitation Contribution (+/-): 0.0674 % / 0.8171 % ||T1||/||T2|| : 10.5856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.993475 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.021662 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.021662 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.037585 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040529 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.033272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5238 % Double Excitation Contribution (+/-): 0.2164 % / 97.2598 % ||T1||/||T2|| : 0.1609 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 | 34 | | -0.106473 | | 2 3 | 2 1 | 35 | | -0.032718 | | 3 2 | 1 1 | 19 | | 0.106473 | | 3 2 | 2 1 | 20 | | 0.032718 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.804511 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.380226 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.380226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.031773 Printed all double excitations greater than 0.197460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6732 % Double Excitation Contribution (+/-): 0.2480 % / 91.0788 % ||T1||/||T2|| : 0.3082 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 | 34 | | -0.181597 | | 3 2 | 1 1 | 19 | | -0.181597 | | 4 1 | 1 3 | 13 | | 0.130386 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.656718 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.656718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.058901 Printed all double excitations greater than 0.191130 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= 0.617907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562532 15.307277 2 0.619952 16.869739 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= 0.619952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562532 15.307282 2 0.619928 16.869108 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -121.576932614455160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1214 % Double Excitation Contribution (+/-): 0.0670 % / 0.8116 % ||T1||/||T2|| : 10.6215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.993504 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.021576 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.021576 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.037373 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040423 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.033202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5670 % Double Excitation Contribution (+/-): 0.2160 % / 97.2170 % ||T1||/||T2|| : 0.1623 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 | 34 | | -0.107352 | | 2 3 | 2 1 | 35 | | -0.033119 | | 3 2 | 1 1 | 19 | | 0.107352 | | 3 2 | 2 1 | 20 | | 0.033119 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.802582 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.381978 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.381978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.032044 Printed all double excitations greater than 0.197416 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562545 15.307620 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -121.634316254351418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1228 % Double Excitation Contribution (+/-): 0.0669 % / 0.8103 % ||T1||/||T2|| : 10.6304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.993510 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.021540 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.021540 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.037324 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.040399 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.033186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018731 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -121.8811330873 Total MP2 energy: -122.1782505747 Total CC2 energy: -122.1796301339 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2823222 | 7.68238 | 61962.551 | 97.69 | | ^1A1 | 2 | 0.3852538 | 10.48329 | 84553.443 | 98.14 | | ^1A1 | 3 | 0.5906453 | 16.07228 | 129631.664 | 96.81 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2606223 | 7.09189 | 57199.974 | 99.52 | | ^3A1 | 2 | 0.3282266 | 8.93150 | 72037.422 | 99.70 | | ^3A1 | 3 | 0.5639096 | 15.34476 | 123763.860 | 99.67 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2819554 | 7.67240 | 61882.062 | 96.95 | | ^1B1 | 2 | 0.5270807 | 14.34259 | 115680.836 | 97.97 | | ^1B1 | 3 | 0.7125456 | 19.38935 | 156385.685 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2321006 | 6.31578 | 50940.204 | 99.66 | | ^3B1 | 2 | 0.4348061 | 11.83168 | 95428.911 | 99.62 | | ^3B1 | 3 | 0.7045675 | 19.17226 | 154634.682 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2819554 | 7.67240 | 61882.062 | 96.95 | | ^1B2 | 2 | 0.5270807 | 14.34259 | 115680.836 | 97.97 | | ^1B2 | 3 | 0.7125456 | 19.38935 | 156385.685 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2321006 | 6.31578 | 50940.204 | 99.66 | | ^3B2 | 2 | 0.4348061 | 11.83168 | 95428.911 | 99.62 | | ^3B2 | 3 | 0.7045675 | 19.17226 | 154634.682 | 99.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5906458 | 16.07229 | 129631.776 | 96.10 | | ^1A2 | 2 | 0.9509878 | 25.87770 | 208717.701 | 82.95 | | ^1A2 | 3 | 0.9580898 | 26.07095 | 210276.395 | 95.75 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5639099 | 15.34477 | 123763.923 | 99.67 | | ^3A2 | 2 | 0.9477615 | 25.78990 | 208009.600 | 98.56 | | ^3A2 | 3 | 0.9516953 | 25.89695 | 208872.970 | 93.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.8973079751 2 ^1A1 -121.7943762966 3 ^1A1 -121.5889848072 1 ^3A1 -121.9190078752 2 ^3A1 -121.8514034850 3 ^3A1 -121.6157204909 1 ^1B1 -121.8976747122 2 ^1B1 -121.6525494591 3 ^1B1 -121.4670845166 1 ^3B1 -121.9475294839 2 ^3B1 -121.7448240190 3 ^3B1 -121.4750626734 1 ^1B2 -121.8976747122 2 ^1B2 -121.6525494591 3 ^1B2 -121.4670845166 1 ^3B2 -121.9475294839 2 ^3B2 -121.7448240190 3 ^3B2 -121.4750626734 1 ^1A2 -121.5889842971 2 ^1A2 -121.2286423071 3 ^1A2 -121.2215403728 1 ^3A2 -121.6157202037 2 ^3A2 -121.2318686504 3 ^3A2 -121.2279348485 Total SCF energy: -121.8811330873 Total RSTAR energy: -122.1796301339 Total CCSD energy: -122.1899910150 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2812376 | 7.65286 | 61724.519 | 96.25 | | ^1A1 | 2 | 0.3808127 | 10.36244 | 83578.731 | 96.30 | | ^1A1 | 3 | 0.5674627 | 15.44145 | 124543.671 | 83.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2612897 | 7.11006 | 57346.469 | 99.25 | | ^3A1 | 2 | 0.3295732 | 8.96814 | 72332.954 | 99.46 | | ^3A1 | 3 | 0.5624366 | 15.30468 | 123440.573 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2784957 | 7.57825 | 61122.739 | 94.70 | | ^1B1 | 2 | 0.5247233 | 14.27845 | 115163.449 | 95.93 | | ^1B1 | 3 | 0.6920596 | 18.83190 | 151889.522 | 73.13 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2328874 | 6.33719 | 51112.880 | 99.39 | | ^3B1 | 2 | 0.4344416 | 11.82176 | 95348.909 | 99.25 | | ^3B1 | 3 | 0.6940734 | 18.88670 | 152331.513 | 77.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2784957 | 7.57825 | 61122.739 | 94.70 | | ^1B2 | 2 | 0.5247233 | 14.27845 | 115163.449 | 95.93 | | ^1B2 | 3 | 0.6920596 | 18.83190 | 151889.522 | 73.13 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2328874 | 6.33719 | 51112.880 | 99.39 | | ^3B2 | 2 | 0.4344416 | 11.82176 | 95348.909 | 99.25 | | ^3B2 | 3 | 0.6940734 | 18.88670 | 152331.513 | 77.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5674638 | 15.44148 | 124543.907 | 79.29 | | ^1A2 | 2 | 0.7052074 | 19.18967 | 154775.136 | 16.14 | | ^1A2 | 3 | 0.8117638 | 22.08922 | 178161.566 | 2.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5624369 | 15.30469 | 123440.640 | 99.24 | | ^3A2 | 2 | 0.6600363 | 17.96050 | 144861.226 | 3.58 | | ^3A2 | 3 | 0.8191675 | 22.29068 | 179786.478 | 12.63 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.9087534112 2 ^1A1 -121.8091782940 3 ^1A1 -121.6225282892 1 ^3A1 -121.9287012753 2 ^3A1 -121.8604178244 3 ^3A1 -121.6275543761 1 ^1B1 -121.9114953231 2 ^1B1 -121.6652677272 3 ^1B1 -121.4979314263 1 ^3B1 -121.9571035970 2 ^3B1 -121.7555494153 3 ^3B1 -121.4959175655 1 ^1B2 -121.9114953231 2 ^1B2 -121.6652677272 3 ^1B2 -121.4979314263 1 ^3B2 -121.9571035970 2 ^3B2 -121.7555494153 3 ^3B2 -121.4959175655 1 ^1A2 -121.6225272137 2 ^1A2 -121.4847836007 3 ^1A2 -121.3782271829 1 ^3A2 -121.6275540686 2 ^3A2 -121.5299546987 3 ^3A2 -121.3708235409 Total SCF energy: -121.8811330873 Total RSTAR energy: -122.1899910150 Total CC3 energy: -122.1968609620 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2807456 | 7.63948 | 61616.543 | 95.69 | | ^1A1 | 2 | 0.3797807 | 10.33436 | 83352.233 | 95.99 | | ^1A1 | 3 | 0.5586827 | 15.20253 | 122616.677 | 75.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2613345 | 7.11127 | 57356.299 | 99.15 | | ^3A1 | 2 | 0.3303351 | 8.98888 | 72500.172 | 99.40 | | ^3A1 | 3 | 0.5625468 | 15.30768 | 123464.757 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2779858 | 7.56438 | 61010.822 | 94.10 | | ^1B1 | 2 | 0.5235649 | 14.24693 | 114909.220 | 95.05 | | ^1B1 | 3 | 0.6715884 | 18.27485 | 147396.612 | 31.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2334106 | 6.35143 | 51227.714 | 99.33 | | ^3B1 | 2 | 0.4345593 | 11.82496 | 95374.740 | 99.15 | | ^3B1 | 3 | 0.6550816 | 17.82568 | 143773.799 | 16.33 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2779858 | 7.56438 | 61010.822 | 94.10 | | ^1B2 | 2 | 0.5235649 | 14.24693 | 114909.220 | 95.05 | | ^1B2 | 3 | 0.6715884 | 18.27485 | 147396.612 | 31.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2334106 | 6.35143 | 51227.714 | 99.33 | | ^3B2 | 2 | 0.4345593 | 11.82496 | 95374.740 | 99.15 | | ^3B2 | 3 | 0.6550816 | 17.82568 | 143773.799 | 16.33 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5586855 | 15.20261 | 122617.303 | 68.80 | | ^1A2 | 2 | 0.6724454 | 18.29817 | 147584.702 | 24.67 | | ^1A2 | 3 | 0.7743831 | 21.07204 | 169957.449 | 1.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5625447 | 15.30762 | 123464.291 | 99.12 | | ^3A2 | 2 | 0.6199283 | 16.86911 | 136058.544 | 2.57 | | ^3A2 | 3 | 0.7824161 | 21.29062 | 171720.475 | 8.67 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.9161153324 2 ^1A1 -121.8170802401 3 ^1A1 -121.6381782692 1 ^3A1 -121.9355264320 2 ^3A1 -121.8665258712 3 ^3A1 -121.6343141302 1 ^1B1 -121.9188752010 2 ^1B1 -121.6732960271 3 ^1B1 -121.5252725774 1 ^3B1 -121.9634503190 2 ^3B1 -121.7623016670 3 ^3B1 -121.5417793290 1 ^1B2 -121.9188752010 2 ^1B2 -121.6732960271 3 ^1B2 -121.5252725774 1 ^3B2 -121.9634503190 2 ^3B2 -121.7623016670 3 ^3B2 -121.5417793290 1 ^1A2 -121.6381754168 2 ^1A2 -121.5244155731 3 ^1A2 -121.4224778381 1 ^3A2 -121.6343162544 2 ^3A2 -121.5769326145 3 ^3A2 -121.4144449014 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11278.681 1197.943 Date and time (Linux) : Wed Oct 9 16:24:48 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 8 minutes 0 seconds Total wall time used in DALTON: 19 minutes 58 seconds Date and time (Linux) : Wed Oct 9 16:24:48 2019 Host name : nazare020.cluster