************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:40:25 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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 0.47694734 Isotope 1 5 : 0.00000000 0.00000000 -0.82305266 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 -0.8230526603 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4769473397 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.298627 0.000000 1.000000 0.000000 IC 3.298627 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 153208.92 MHz ( 5.110499 cm-1) @ Nuclear repulsion energy : 34.615384615385 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 0.17726276 0.45055695 1.50289623 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 0.61 seconds Total CPU time used in HERMIT: 0.64 seconds Total wall time used in HERMIT: 0.17 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 -26.393356 -7.861911 -1.777043 -0.734880 -0.313903 -0.104006 Huckel EWMO eigenvalues for symmetry : 2 -0.848259 -0.191641 Huckel EWMO eigenvalues for symmetry : 3 -0.848259 -0.191641 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:40:25 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -121.672846124 5.47D+00 -1.22D+02 5 1 1 0 Virial theorem: -V/T = 1.958294 @ MULPOP B -0.15; F 0.15; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -122.496449345 1.65D+00 -8.24D-01 5 1 1 0 Virial theorem: -V/T = 1.922862 @ MULPOP B -0.74; F 0.74; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -122.565865941 3.41D-01 -6.94D-02 5 1 1 0 Virial theorem: -V/T = 1.944630 @ MULPOP B -0.87; F 0.87; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -122.572107909 8.26D-02 -6.24D-03 5 1 1 0 Virial theorem: -V/T = 1.941592 @ MULPOP B -0.83; F 0.83; ----------------------------------------------------------------------------- @ 5 -122.572714049 1.81D-02 -6.06D-04 5 1 1 0 Virial theorem: -V/T = 1.942004 @ MULPOP B -0.85; F 0.85; ----------------------------------------------------------------------------- @ 6 -122.572771346 4.05D-03 -5.73D-05 5 1 1 0 Virial theorem: -V/T = 1.941959 @ MULPOP B -0.86; F 0.86; ----------------------------------------------------------------------------- @ 7 -122.572774014 6.94D-04 -2.67D-06 5 1 1 0 Virial theorem: -V/T = 1.941981 @ MULPOP B -0.86; F 0.86; ----------------------------------------------------------------------------- @ 8 -122.572774092 8.74D-05 -7.84D-08 5 1 1 0 Virial theorem: -V/T = 1.941977 @ MULPOP B -0.86; F 0.86; ----------------------------------------------------------------------------- @ 9 -122.572774093 9.83D-06 -1.01D-09 5 1 1 0 Virial theorem: -V/T = 1.941977 @ MULPOP B -0.86; F 0.86; ----------------------------------------------------------------------------- @ 10 -122.572774093 1.06D-06 -9.83D-12 5 1 1 0 Virial theorem: -V/T = 1.941977 @ MULPOP B -0.86; F 0.86; ----------------------------------------------------------------------------- @ 11 -122.572774093 2.61D-07 -5.68D-14 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -122.572774093021 2.61D-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 -26.48528567 -7.75046138 -1.93012284 -0.98045962 -0.34676575 0.14357752 0.24573385 0.54717829 0.55080967 0.74943922 0.94129767 0.96944309 1.66403764 1.73869052 2.02868814 2.03926744 2.40131898 2.73751814 3.13163466 3.23529365 3.80278762 4.83383397 6.23257304 6.91530286 7.41900364 2 B1 -1.09319682 0.14774572 0.44186032 0.67969483 0.90990462 1.26957235 1.93410728 2.13585634 2.36468851 2.82334604 3.52969864 6.16926673 7.25281529 8.07308945 9.00162530 10.78040038 3 B2 -1.09319682 0.14774572 0.44186032 0.67969483 0.90990462 1.26957235 1.93410728 2.13585634 2.36468851 2.82334604 3.52969864 6.16926673 7.25281529 8.07308945 9.00162530 10.78040038 4 A2 0.54717829 1.73869052 2.03926744 3.13163466 7.41900364 9.20903095 E(LUMO) : 0.14357752 au (symmetry 1) - E(HOMO) : -0.34676575 au (symmetry 1) ------------------------------------------ gap : 0.49034327 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.406 0.082 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -122.572774093021 @ Nuclear repulsion: 34.615384615385 @ Electronic energy: -157.188158708405 @ Final gradient norm: 0.000000260562 Date and time (Linux) : Wed Oct 9 15:40:25 2019 Host name : nazare076.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 0.0022 0.9898 0.0722 0.0318 -0.0055 0.0279 0.1034 2 B :s 0.0073 0.0305 -0.7395 -0.6748 -0.6740 0.0138 0.0893 3 B :s -0.0001 0.0235 0.0548 0.0541 0.0408 -0.7852 -0.4811 4 B :s -0.0038 -0.0168 0.2826 0.2929 -0.3317 2.8868 3.3120 5 B :pz -0.0028 0.1124 -0.7272 -0.8960 0.6611 0.2973 0.3426 6 B :pz 0.0056 -0.0740 0.2983 0.3688 -0.2054 -0.6926 0.7371 7 B :pz 0.0009 -0.0383 0.2593 0.3241 -0.1073 0.9256 -1.1889 8 B :dxx 0.0002 -0.0012 0.0102 0.0029 -0.0021 -0.0672 -0.1232 9 B :dyy 0.0002 -0.0012 0.0102 0.0029 -0.0021 -0.0672 -0.1232 10 B :dzz -0.0005 0.0118 -0.0447 -0.0527 0.0265 -0.0735 -0.0866 11 B :dxx 0.0003 -0.0001 0.0235 0.0195 0.0047 -0.4901 -0.6391 12 B :dyy 0.0003 -0.0001 0.0235 0.0195 0.0047 -0.4901 -0.6391 13 B :dzz 0.0006 0.0006 -0.0007 -0.0103 0.0304 -0.4129 -0.7040 14 B :fxxz -0.0002 0.0040 -0.0163 -0.0227 0.0070 0.0649 -0.0469 15 B :fyyz -0.0002 0.0040 -0.0163 -0.0227 0.0070 0.0649 -0.0469 16 B :fzzz -0.0005 0.0053 -0.0223 -0.0273 0.0117 0.0767 -0.0595 17 F :s 0.9943 -0.0262 0.0366 0.0344 -0.0066 0.0031 -0.0098 18 F :s -0.0135 0.0032 -0.8967 0.2356 0.1530 -0.1265 0.0728 19 F :s 0.0099 -0.0065 0.0186 0.0221 -0.0103 0.0398 -0.0484 20 F :s -0.0097 -0.0068 0.4885 0.5440 0.0466 -0.4840 -0.1580 21 F :pz -0.0076 -0.0808 0.2824 1.1289 -0.0385 -0.1410 -0.0365 22 F :pz 0.0045 0.0585 -0.1186 -0.1710 0.0398 -0.1040 0.1369 23 F :pz 0.0041 0.0332 -0.1772 -0.2503 0.0740 -0.0845 0.4226 26 F :dzz 0.0018 0.0074 -0.0109 -0.0128 0.0069 0.0011 0.0006 27 F :dxx 0.0032 -0.0097 0.0121 0.0255 -0.0158 0.0143 -0.0309 28 F :dyy 0.0032 -0.0097 0.0121 0.0255 -0.0158 0.0143 -0.0309 29 F :dzz 0.0029 -0.0061 -0.0043 0.0085 0.0005 0.0596 -0.0692 32 F :fzzz -0.0002 -0.0045 0.0100 0.0132 -0.0036 0.0017 -0.0025 Orbital 8 9 10 11 12 13 14 1 B :s -0.0000 0.0628 0.0950 0.2775 0.2434 -0.1056 0.0000 2 B :s 0.0000 0.5693 0.8389 1.2890 1.5396 0.0680 0.0000 3 B :s 0.0000 -1.2188 -2.1078 -0.7494 0.5399 4.0709 -0.0000 4 B :s 0.0000 1.1891 3.6969 1.1729 0.4345 -1.8771 -0.0000 5 B :pz 0.0000 0.2357 0.0499 -1.7713 -0.4977 -0.8372 -0.0000 6 B :pz -0.0000 -2.1875 -3.6729 6.2853 1.1278 6.9202 0.0000 7 B :pz -0.0000 0.5496 0.2611 0.5583 -0.8282 -0.2736 0.0000 8 B :dxx 0.0218 -0.0104 -0.2471 -0.1910 -0.0245 -0.0318 -0.2714 9 B :dyy -0.0218 -0.0104 -0.2471 -0.1910 -0.0245 -0.0318 0.2714 10 B :dzz 0.0000 -0.0288 -0.3360 0.0050 -0.1766 0.5979 0.0000 11 B :dxx -0.5070 -0.6893 -0.9974 -0.7610 -0.4202 0.8373 0.1971 12 B :dyy 0.5070 -0.6893 -0.9974 -0.7610 -0.4202 0.8373 -0.1971 13 B :dzz -0.0000 0.1548 -2.2780 0.9475 -1.0205 0.9370 0.0000 14 B :fxxz -0.0247 0.1613 0.1776 -0.3874 -0.1206 -0.5970 -0.3744 15 B :fyyz 0.0247 0.1613 0.1776 -0.3874 -0.1206 -0.5970 0.3744 16 B :fzzz 0.0000 0.2408 0.1085 -0.2745 -0.2291 -0.6752 -0.0000 17 F :s -0.0000 0.0648 0.0485 -0.1571 0.0234 -0.1373 0.0000 18 F :s -0.0000 0.3714 0.3662 -0.5987 -0.2183 -0.0946 0.0000 19 F :s -0.0000 -0.0878 0.0807 -0.1269 -0.5113 0.4796 0.0000 20 F :s -0.0000 0.3656 3.4986 -1.8708 2.7601 -7.0619 -0.0000 21 F :pz 0.0000 -0.0729 0.2790 0.1002 -0.2655 -0.5475 -0.0000 22 F :pz 0.0000 -0.5672 -0.2188 0.7958 0.0148 1.7461 0.0000 23 F :pz 0.0000 -0.2379 0.4809 -3.3071 2.0238 0.7956 -0.0000 24 F :dxx -0.0071 -0.0128 0.0084 0.0089 -0.0534 0.0467 -0.0207 25 F :dyy 0.0071 -0.0128 0.0084 0.0089 -0.0534 0.0467 0.0207 26 F :dzz 0.0000 -0.0115 -0.0039 -0.0175 -0.0383 0.0756 0.0000 27 F :dxx -0.0097 -0.1088 0.0268 -0.0599 -0.3339 0.4919 -0.0764 28 F :dyy 0.0097 -0.1088 0.0268 -0.0599 -0.3339 0.4919 0.0764 29 F :dzz -0.0000 0.0544 0.0315 -0.0578 -0.5348 0.1361 0.0000 30 F :fxxz 0.0038 0.0187 -0.0055 -0.0323 0.0117 -0.0425 -0.0126 31 F :fyyz -0.0038 0.0187 -0.0055 -0.0323 0.0117 -0.0425 0.0126 32 F :fzzz -0.0000 0.0149 0.0136 -0.0479 0.0157 -0.0515 0.0000 Orbital 15 1 B :s -0.3077 2 B :s -0.4642 3 B :s 3.4232 4 B :s -2.5525 5 B :pz -0.3032 6 B :pz 3.6114 7 B :pz 0.2005 8 B :dxx 0.7465 9 B :dyy 0.7465 10 B :dzz 0.6716 11 B :dxx 0.9059 12 B :dyy 0.9059 13 B :dzz 2.1552 14 B :fxxz -0.1043 15 B :fyyz -0.1043 16 B :fzzz 0.3193 17 F :s 0.0498 18 F :s 0.2911 19 F :s 0.4000 20 F :s -9.9311 21 F :pz 0.3855 22 F :pz -0.4825 23 F :pz 0.2277 24 F :dxx 0.0266 25 F :dyy 0.0266 26 F :dzz 0.0270 27 F :dxx 0.2721 28 F :dyy 0.2721 29 F :dzz 0.6082 30 F :fxxz 0.0287 31 F :fyyz 0.0287 32 F :fzzz 0.0152 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.6754 -0.2511 0.4038 -0.5073 -1.8247 -2.3190 -0.0000 2 B :px 0.3615 0.7611 1.8088 4.2324 0.5802 7.0848 0.0000 3 B :px 0.2226 -1.1629 -0.8671 -0.4309 -0.1093 0.3144 0.0000 4 B :dxz -0.0710 0.0738 0.1268 0.1985 -0.0764 0.8361 -0.0000 5 B :dxz -0.0001 -0.0247 -0.4303 1.8850 -1.6202 1.1518 0.0000 6 B :fxxx -0.0073 -0.0648 -0.1086 -0.2203 -0.1930 -0.4365 -0.2042 7 B :fxyy -0.0073 -0.0648 -0.1086 -0.2203 -0.1930 -0.4365 0.6126 8 B :fxzz -0.0244 -0.0434 -0.1104 -0.0186 -0.2615 -0.1161 -0.0000 9 F :px -0.9667 0.2722 -0.2486 -0.2943 0.0367 0.5602 0.0000 10 F :px 0.1314 -0.1476 -0.1208 -0.5759 -0.7834 -0.2887 -0.0000 11 F :px 0.1240 0.0654 -0.3278 -2.1077 3.5559 -3.7319 -0.0000 12 F :dxz 0.0266 -0.0049 -0.0146 -0.0032 0.0352 -0.0142 0.0000 13 F :dxz 0.0236 0.0331 0.0595 0.1867 0.0662 0.5672 0.0000 14 F :fxxx -0.0064 0.0086 0.0023 0.0268 0.0578 -0.0032 0.0005 15 F :fxyy -0.0064 0.0086 0.0023 0.0268 0.0578 -0.0032 -0.0014 16 F :fxzz -0.0202 0.0086 -0.0069 0.0133 0.0469 -0.0402 -0.0000 Orbital 8 9 10 11 1 B :px -0.6524 0.4545 -0.4830 4.0737 2 B :px -0.8863 4.8646 1.0669 0.1302 3 B :px 0.0688 -0.8547 -0.0174 -1.2819 4 B :dxz 0.3728 0.3849 -1.2532 1.4560 5 B :dxz -1.4258 0.2200 -0.3146 0.8855 6 B :fxxx 0.0674 -0.8211 -0.0941 -0.1165 7 B :fxyy 0.0674 -0.8211 -0.0941 -0.1165 8 B :fxzz -0.7998 -0.4547 -1.0931 0.3784 9 F :px -0.3612 0.3516 0.1582 -2.0916 10 F :px 0.5961 -1.2596 1.6059 1.8900 11 F :px 2.4690 -0.4127 0.5992 -2.4609 12 F :dxz -0.0197 -0.0408 0.0113 -0.0034 13 F :dxz -0.1990 0.0365 0.5148 1.4065 14 F :fxxx -0.0196 0.0610 -0.0376 -0.2038 15 F :fxyy -0.0196 0.0610 -0.0376 -0.2038 16 F :fxzz -0.0272 0.0602 -0.0259 -0.2419 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.6754 -0.2511 0.4038 -0.5073 -1.8247 -2.3190 -0.0000 2 B :py 0.3615 0.7611 1.8088 4.2324 0.5802 7.0848 0.0000 3 B :py 0.2226 -1.1629 -0.8671 -0.4309 -0.1093 0.3144 0.0000 4 B :dyz -0.0710 0.0738 0.1268 0.1985 -0.0764 0.8361 -0.0000 5 B :dyz -0.0001 -0.0247 -0.4303 1.8850 -1.6202 1.1518 0.0000 6 B :fxxy -0.0073 -0.0648 -0.1086 -0.2203 -0.1930 -0.4365 0.6126 7 B :fyyy -0.0073 -0.0648 -0.1086 -0.2203 -0.1930 -0.4365 -0.2042 8 B :fyzz -0.0244 -0.0434 -0.1104 -0.0186 -0.2615 -0.1161 0.0000 9 F :py -0.9667 0.2722 -0.2486 -0.2943 0.0367 0.5602 0.0000 10 F :py 0.1314 -0.1476 -0.1208 -0.5759 -0.7834 -0.2887 -0.0000 11 F :py 0.1240 0.0654 -0.3278 -2.1077 3.5559 -3.7319 -0.0000 12 F :dyz 0.0266 -0.0049 -0.0146 -0.0032 0.0352 -0.0142 0.0000 13 F :dyz 0.0236 0.0331 0.0595 0.1867 0.0662 0.5672 0.0000 14 F :fxxy -0.0064 0.0086 0.0023 0.0268 0.0578 -0.0032 -0.0014 15 F :fyyy -0.0064 0.0086 0.0023 0.0268 0.0578 -0.0032 0.0005 16 F :fyzz -0.0202 0.0086 -0.0069 0.0133 0.0469 -0.0402 -0.0000 Orbital 8 9 10 11 1 B :py -0.6524 0.4545 -0.4830 4.0737 2 B :py -0.8863 4.8646 1.0669 0.1302 3 B :py 0.0688 -0.8547 -0.0174 -1.2819 4 B :dyz 0.3728 0.3849 -1.2532 1.4560 5 B :dyz -1.4258 0.2200 -0.3146 0.8855 6 B :fxxy 0.0674 -0.8211 -0.0941 -0.1165 7 B :fyyy 0.0674 -0.8211 -0.0941 -0.1165 8 B :fyzz -0.7998 -0.4547 -1.0931 0.3784 9 F :py -0.3612 0.3516 0.1582 -2.0916 10 F :py 0.5961 -1.2596 1.6059 1.8900 11 F :py 2.4690 -0.4127 0.5992 -2.4609 12 F :dyz -0.0197 -0.0408 0.0113 -0.0034 13 F :dyz -0.1990 0.0365 0.5148 1.4065 14 F :fxxy -0.0196 0.0610 -0.0376 -0.2038 15 F :fyyy -0.0196 0.0610 -0.0376 -0.2038 16 F :fyzz -0.0272 0.0602 -0.0259 -0.2419 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0435 0.5428 0.8753 1.0194 0.4707 0.4495 2 B :dxy -1.0141 -0.3942 -0.5119 -0.0172 -0.1434 0.0558 3 B :fxyz -0.0494 0.7488 -0.6752 0.9967 0.2045 0.4113 4 F :dxy -0.0142 0.0413 -0.0041 0.0158 -0.3379 1.1665 5 F :dxy -0.0193 0.1527 0.2501 -1.6270 -0.1461 -1.1095 6 F :fxyz 0.0077 0.0252 -0.0179 0.0150 1.0116 0.4060 Total CPU time used in SIRIUS : 0.46 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:40:25 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -122.9157138178136108 Iter. 1: Coupled cluster CC2 energy : -122.9156892655326061 Iter. 2: Coupled cluster CC2 energy : -122.9172177960233938 Iter. 3: Coupled cluster CC2 energy : -122.9173644492993702 Iter. 4: Coupled cluster CC2 energy : -122.9173119316002101 Iter. 5: Coupled cluster CC2 energy : -122.9173087766004642 Iter. 6: Coupled cluster CC2 energy : -122.9173110918325733 Iter. 7: Coupled cluster CC2 energy : -122.9173109414408032 Iter. 8: Coupled cluster CC2 energy : -122.9173108937977190 Iter. 9: Coupled cluster CC2 energy : -122.9173109113081352 Iter. 10: Coupled cluster CC2 energy : -122.9173109154260288 CC2 energy converged to within 0.10D-07 is -122.917310915426 Final 2-norm of the CC vector function: 2.10622468D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.5727740930 Total MP2 energy: -122.9157138178 Total CC2 energy: -122.9173109154 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2896157653 7.8808458628 2 0.3874630622 10.5434062526 3 0.5930425222 16.1375079248 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.627695150128147 @@ 1 2 -122.529847853229441 @@ 1 3 -122.324268393211327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6059 % Double Excitation Contribution : 2.3941 % ||T1||/||T2|| : 6.3850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.981223 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.073225 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.066792 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.048573 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.033445 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.032231 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.032231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1462 % Double Excitation Contribution : 1.8538 % ||T1||/||T2|| : 7.2762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.983324 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.034754 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.087995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198138 Printed all double excitations greater than 0.027231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7018 % Double Excitation Contribution : 3.2982 % ||T1||/||T2|| : 5.4148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.982733 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.056649 | | 1 1 1 1 | 3 2 5 5 | 111 110 | 6215 | 0.040943 | | 1 1 1 1 | 4 3 5 5 | 112 111 | 6327 | -0.070881 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.055402 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.055292 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.055402 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.055292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.196674 Printed all double excitations greater than 0.036322 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2663957856 7.2489980740 2 0.3303505355 8.9892953446 3 0.5663173974 15.4102802842 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.650915129823062 @@ 1 2 -122.586960379957716 @@ 1 3 -122.350993518071377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5052 % Double Excitation Contribution (+/-): 0.0882 % / 0.4066 % ||T1||/||T2|| : 14.1804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.969501 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031473 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.028374 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.014964 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.014964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6983 % Double Excitation Contribution (+/-): 0.0426 % / 0.2591 % ||T1||/||T2|| : 18.1781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.975881 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.026233 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.013292 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.013663 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.015474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199698 Printed all double excitations greater than 0.010986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6620 % Double Excitation Contribution (+/-): 0.0541 % / 0.2839 % ||T1||/||T2|| : 17.1708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.995587 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.019470 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.021308 | | 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | -0.018834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199662 Printed all double excitations greater than 0.011628 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2844263922 7.7396358374 2 0.5070046464 13.7962982287 3 0.7271349096 19.7863473985 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.632884523234821 @@ 2 2 -122.410306269052398 @@ 2 3 -122.190176005792054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9279 % Double Excitation Contribution : 3.0721 % ||T1||/||T2|| : 5.6170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.981451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.080119 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.091498 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8696 % Double Excitation Contribution : 2.1304 % ||T1||/||T2|| : 6.7779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.979984 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.053312 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.048529 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.035471 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.035471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6003 % Double Excitation Contribution : 4.3997 % ||T1||/||T2|| : 4.6614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 63 | | 0.971661 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.060235 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.101985 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.045833 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.055620 | | 1 1 2 1 | 4 15 1 4 | 79 96 | 10339 | 0.053453 | | 1 1 2 1 | 5 15 1 4 | 80 96 | 10340 | 0.055889 | | 1 1 2 1 | 7 15 1 4 | 82 96 | 10342 | -0.053189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195551 Printed all double excitations greater than 0.041951 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2273388773 6.1862055369 2 0.4219553837 11.4819900664 3 0.7183302818 19.5467612876 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.689972038094140 @@ 2 2 -122.495355531687849 @@ 2 3 -122.198980633628437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6689 % Double Excitation Contribution (+/-): 0.0508 % / 0.2803 % ||T1||/||T2|| : 17.3489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.929324 | | 2 1 | 2 5 | 62 | | -0.357929 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.017500 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025477 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.015766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199669 Printed all double excitations greater than 0.011509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6005 % Double Excitation Contribution (+/-): 0.0655 % / 0.3340 % ||T1||/||T2|| : 15.7888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.350154 | | 2 1 | 2 5 | 62 | | 0.925793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015818 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.021498 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.020753 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.016616 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.013288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199600 Printed all double excitations greater than 0.012642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5264 % Double Excitation Contribution (+/-): 0.0790 % / 0.3946 % ||T1||/||T2|| : 14.4963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 63 | | 0.984294 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 15 1 4 | 79 96 | (-) 10339 | -0.019985 | | 1 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.026371 | | 1 1 2 1 | 7 15 1 4 | 82 96 | (-) 10342 | 0.018102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199526 Printed all double excitations greater than 0.013764 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2844263922 7.7396358374 2 0.5070046464 13.7962982287 3 0.7271349096 19.7863473985 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.632884523234807 @@ 3 2 -122.410306269052398 @@ 3 3 -122.190176005792097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9279 % Double Excitation Contribution : 3.0721 % ||T1||/||T2|| : 5.6170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.981451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.080119 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.091498 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8696 % Double Excitation Contribution : 2.1304 % ||T1||/||T2|| : 6.7779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.979984 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.053312 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.048529 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.035471 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.035471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6003 % Double Excitation Contribution : 4.3997 % ||T1||/||T2|| : 4.6614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 63 | | 0.971661 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.060235 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.101985 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.045833 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.055620 | | 4 1 2 1 | 4 15 1 4 | 79 96 | 10339 | 0.053453 | | 4 1 2 1 | 5 15 1 4 | 80 96 | 10340 | 0.055889 | | 1 1 3 1 | 1 15 1 4 | 82 96 | 10342 | -0.053189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195551 Printed all double excitations greater than 0.041951 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2273388773 6.1862055369 2 0.4219553837 11.4819900664 3 0.7183302818 19.5467612876 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.689972038094140 @@ 3 2 -122.495355531687835 @@ 3 3 -122.198980633628466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6689 % Double Excitation Contribution (+/-): 0.0508 % / 0.2803 % ||T1||/||T2|| : 17.3489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.929324 | | 3 1 | 2 5 | 62 | | -0.357929 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.017500 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025477 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.015766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199669 Printed all double excitations greater than 0.011509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6005 % Double Excitation Contribution (+/-): 0.0655 % / 0.3340 % ||T1||/||T2|| : 15.7888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.350154 | | 3 1 | 2 5 | 62 | | 0.925793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015818 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.021498 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.020753 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.016616 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.013288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199600 Printed all double excitations greater than 0.012642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5264 % Double Excitation Contribution (+/-): 0.0790 % / 0.3946 % ||T1||/||T2|| : 14.4963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 63 | | 0.984294 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 15 1 4 | 79 96 | (-) 10339 | -0.019985 | | 4 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.026371 | | 1 1 3 1 | 1 15 1 4 | 82 96 | (-) 10342 | 0.018102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199526 Printed all double excitations greater than 0.013764 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5930421635 16.1374981628 2 0.8944973654 24.3405114843 3 0.8973372965 24.4177899409 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.324268751957476 @@ 4 2 -122.022813550039018 @@ 4 3 -122.019973618929924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9423 % Double Excitation Contribution : 4.0577 % ||T1||/||T2|| : 4.8625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.978866 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.110379 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.055074 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.055074 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.055128 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.056418 | | 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | 0.040781 | | 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | -0.070607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.195900 Printed all double excitations greater than 0.040288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6164 % Double Excitation Contribution : 6.3836 % ||T1||/||T2|| : 3.8295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.654047 | | 3 2 | 1 1 | 31 | | 0.654055 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.149199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.193511 Printed all double excitations greater than 0.050531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9590 % Double Excitation Contribution : 4.0410 % ||T1||/||T2|| : 4.8730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.659000 | | 3 2 | 1 1 | 31 | | -0.658953 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.042813 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.042812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040204 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5663167427 15.4102624706 2 0.8854728762 24.0949426411 3 0.8949092502 24.3517194405 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.350994172709719 @@ 4 2 -122.031838039251028 @@ 4 3 -122.022401665215995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6619 % Double Excitation Contribution (+/-): 0.0541 % / 0.2839 % ||T1||/||T2|| : 17.1699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.995587 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.019471 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.021311 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.018839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199662 Printed all double excitations greater than 0.011629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6540 % Double Excitation Contribution (+/-): 0.4007 % / 0.9453 % ||T1||/||T2|| : 8.5613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.655597 | | 2 3 | 2 1 | 47 | | -0.210546 | | 3 2 | 1 1 | 31 | | 0.655620 | | 3 2 | 2 1 | 32 | | -0.210563 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 3 | 62 31 | (-) 3302 | 0.004644 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.015706 | | 3 2 1 1 | 1 2 3 5 | 31 62 | (-) 6619 | -0.004644 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.015693 | | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | 0.005269 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.005536 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.005722 | | 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | -0.006647 | | 1 2 3 1 | 3 1 1 3 | 84 31 | (-) 3324 | -0.006131 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.006380 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.009788 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008028 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.009788 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008028 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.006379 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | -0.005270 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.005537 | | 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | -0.006646 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.005722 | | 3 1 1 2 | 1 15 3 1 | 31 90 | (-) 9643 | -0.006130 | | 4 1 1 1 | 4 3 5 4 | 28 84 | (+) 16672 | -0.005247 | | 4 1 1 1 | 4 3 5 4 | 28 84 | (-) 16672 | 0.005272 | | 4 1 1 1 | 6 4 1 4 | 6 85 | (+) 16710 | -0.006436 | | 4 1 1 1 | 6 4 1 4 | 6 85 | (-) 16710 | 0.007032 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.016068 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.020623 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.006013 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | 0.008138 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.005019 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.006817 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | 0.010071 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.008767 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.011371 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.013787 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.006365 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.009562 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.013627 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.014786 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.007609 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.008238 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | -0.009964 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.009634 | | 4 1 1 1 | 4 5 2 4 | 10 86 | (+) 16774 | 0.006166 | | 4 1 1 1 | 4 5 2 4 | 10 86 | (-) 16774 | -0.005821 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.006211 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.005307 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.004828 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.007677 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.005011 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.010775 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.011822 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.006896 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.007516 | | 4 1 1 1 | 5 18 2 5 | 11 126 | (+) 19175 | 0.008907 | | 4 1 1 1 | 5 18 2 5 | 11 126 | (-) 19175 | -0.009221 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | 0.006323 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | -0.007049 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.009887 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.011161 | | 4 1 1 1 | 3 18 4 5 | 21 126 | (+) 19185 | -0.006435 | | 4 1 1 1 | 3 18 4 5 | 21 126 | (-) 19185 | 0.007031 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.013786 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.009561 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.014786 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.008238 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.009635 | | 4 1 1 1 | 4 19 2 5 | 10 127 | (-) 19234 | -0.005820 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.015659 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.010913 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.016357 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.009415 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.011471 | | 4 1 1 1 | 1 19 5 5 | 25 127 | (-) 19249 | -0.006677 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.006211 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.005307 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | -0.004828 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.007676 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.005010 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.007610 | | 3 1 2 1 | 2 3 1 4 | 32 84 | (+) 16676 | -0.006194 | | 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | 0.006652 | | 3 1 2 1 | 13 17 1 5 | 43 125 | (+) 19147 | -0.005247 | | 3 1 2 1 | 13 17 1 5 | 43 125 | (-) 19147 | 0.005272 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.016071 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.020626 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.006013 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | 0.008138 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.005019 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.006816 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | 0.010070 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.008766 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.011370 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.013626 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.010777 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.011823 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.006896 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.007517 | | 2 1 3 1 | 11 3 1 4 | 56 84 | (+) 16700 | 0.008907 | | 2 1 3 1 | 11 3 1 4 | 56 84 | (-) 16700 | -0.009221 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | 0.006323 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | -0.007049 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.009887 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.011161 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.015661 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.010914 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.016357 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.009415 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.011471 | | 2 1 3 1 | 10 4 1 4 | 55 85 | (-) 16759 | -0.006678 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.004703 | | 2 1 3 1 | 2 17 1 5 | 47 125 | (+) 19151 | -0.006193 | | 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | 0.006652 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.006364 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.004702 | | 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | 0.009964 | | 2 3 3 3 | 1 1 1 1 | 46 151 | (+) 20710 | -0.006165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.004641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8605 % Double Excitation Contribution (+/-): 0.4325 % / 1.7071 % ||T1||/||T2|| : 6.7631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665117 | | 3 2 | 1 1 | 31 | | -0.665202 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.080542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029254 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -122.9173109154260288 Iter. 1: Coupled cluster CCSD energy : -122.9240379846192610 Iter. 2: Coupled cluster CCSD energy : -122.9287123575437022 Iter. 3: Coupled cluster CCSD energy : -122.9283696063787374 Iter. 4: Coupled cluster CCSD energy : -122.9282772206142624 Iter. 5: Coupled cluster CCSD energy : -122.9282861299921024 Iter. 6: Coupled cluster CCSD energy : -122.9282847817926694 Iter. 7: Coupled cluster CCSD energy : -122.9282848124747005 Iter. 8: Coupled cluster CCSD energy : -122.9282849321875801 Iter. 9: Coupled cluster CCSD energy : -122.9282849329100884 CCSD energy converged to within 0.10D-07 is -122.928284932910 Final 2-norm of the CC vector function: 1.57160111D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.5727740930 Total RSTAR energy: -122.9173109154 Total CCSD energy: -122.9282849329 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2885222271 7.8510891741 2 0.3831000829 10.4246835477 3 0.5655885635 15.3904477073 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.639762705832553 @@ 1 2 -122.545184849972273 @@ 1 3 -122.362696369366773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1555 % Double Excitation Contribution : 3.8445 % ||T1||/||T2|| : 5.0011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.974023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.083974 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.092778 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.079077 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.042589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196118 Printed all double excitations greater than 0.039215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3130 % Double Excitation Contribution : 3.6870 % ||T1||/||T2|| : 5.1110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.974515 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.058250 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.126145 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196278 Printed all double excitations greater than 0.038403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1008 % Double Excitation Contribution : 19.8992 % ||T1||/||T2|| : 2.0063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.893475 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.167264 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.232128 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.167264 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.232128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.178998 Printed all double excitations greater than 0.089217 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2671123589 7.2684970245 2 0.3318611915 9.0304023871 3 0.5649039765 15.3718191450 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.661172574037067 @@ 1 2 -122.596423741381230 @@ 1 3 -122.363380956458442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2302 % Double Excitation Contribution (+/-): 0.0903 % / 0.6795 % ||T1||/||T2|| : 11.3533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.970801 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.042993 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.037021 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.018474 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.018474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4594 % Double Excitation Contribution (+/-): 0.0416 % / 0.4990 % ||T1||/||T2|| : 13.5636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.977704 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.038207 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.022139 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.018644 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.020081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2181 % Double Excitation Contribution (+/-): 0.0609 % / 0.7211 % ||T1||/||T2|| : 11.2645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.993595 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.034400 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.038179 | | 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | -0.032900 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.019144 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.019144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017685 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2810626484 7.6481037138 2 0.5046343467 13.7317990928 3 0.6970406729 18.9674415606 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.647222284467389 @@ 2 2 -122.423650586239944 @@ 2 3 -122.231244259995520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6854 % Double Excitation Contribution : 5.3146 % ||T1||/||T2|| : 4.2209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.969886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.100929 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.128023 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.089127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194613 Printed all double excitations greater than 0.046107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6726 % Double Excitation Contribution : 4.3274 % ||T1||/||T2|| : 4.7020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.968669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.072881 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.083332 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.059394 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.059394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.9942 % Double Excitation Contribution : 39.0058 % ||T1||/||T2|| : 1.2505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 63 | | 0.771209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.338258 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.311764 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.268997 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.219242 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.148718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.156198 Printed all double excitations greater than 0.124909 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2284201050 6.2156272381 2 0.4215610819 11.4712605673 3 0.7008241859 19.0703961864 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.699864827921218 @@ 2 2 -122.506723851020183 @@ 2 3 -122.227460747000038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4139 % Double Excitation Contribution (+/-): 0.0513 % / 0.5348 % ||T1||/||T2|| : 13.0235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.930109 | | 2 1 | 2 5 | 62 | | -0.352199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026622 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.038209 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.024991 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.016273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199413 Printed all double excitations greater than 0.015312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2251 % Double Excitation Contribution (+/-): 0.0684 % / 0.7065 % ||T1||/||T2|| : 11.3160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.340742 | | 2 1 | 2 5 | 62 | | 0.927419 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022576 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.038878 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034967 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.027759 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.019294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.1292 % Double Excitation Contribution (+/-): 0.1885 % / 52.6823 % ||T1||/||T2|| : 0.9441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.149064 | | 2 1 | 1 4 | 46 | | -0.241316 | | 2 1 | 3 5 | 63 | | 0.608978 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.563835 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.182479 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.354427 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.161131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.137301 Printed all double excitations greater than 0.145425 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2810626484 7.6481037138 2 0.5046343467 13.7317990928 3 0.6970406729 18.9674415606 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.647222284467404 @@ 3 2 -122.423650586239987 @@ 3 3 -122.231244259995620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6854 % Double Excitation Contribution : 5.3146 % ||T1||/||T2|| : 4.2209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.969886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.100929 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.128023 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.089127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194613 Printed all double excitations greater than 0.046107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6726 % Double Excitation Contribution : 4.3274 % ||T1||/||T2|| : 4.7020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.968669 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.072881 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.083332 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.059394 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.059394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.9942 % Double Excitation Contribution : 39.0058 % ||T1||/||T2|| : 1.2505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 63 | | 0.771209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.338258 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.311764 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.268997 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.219242 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.148718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.156198 Printed all double excitations greater than 0.124909 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2284201050 6.2156272381 2 0.4215610819 11.4712605673 3 0.7008241859 19.0703961864 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.699864827921218 @@ 3 2 -122.506723851020240 @@ 3 3 -122.227460747000052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4139 % Double Excitation Contribution (+/-): 0.0513 % / 0.5348 % ||T1||/||T2|| : 13.0235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.930109 | | 3 1 | 2 5 | 62 | | -0.352199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026622 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.038209 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.024991 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.016273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199413 Printed all double excitations greater than 0.015312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2251 % Double Excitation Contribution (+/-): 0.0684 % / 0.7065 % ||T1||/||T2|| : 11.3160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.340742 | | 3 1 | 2 5 | 62 | | 0.927419 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022576 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.038878 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034967 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.027759 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.019294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.1292 % Double Excitation Contribution (+/-): 0.1885 % / 52.6823 % ||T1||/||T2|| : 0.9441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.149064 | | 3 1 | 1 4 | 46 | | -0.241316 | | 3 1 | 3 5 | 63 | | 0.608978 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.563835 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.182479 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.354427 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.161131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.137301 Printed all double excitations greater than 0.145425 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5655889440 15.3904580608 2 0.6979438910 18.9920193754 3 0.7929142265 21.5762936638 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.362695988885392 @@ 4 2 -122.230341041893539 @@ 4 3 -122.135370706373266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1182 % Double Excitation Contribution : 24.8818 % ||T1||/||T2|| : 1.7375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.865242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.323953 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.224804 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.224804 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.139289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.173342 Printed all double excitations greater than 0.099763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1825 % Double Excitation Contribution : 78.8175 % ||T1||/||T2|| : 0.5184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.439576 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.712027 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.340880 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.340880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.092049 Printed all double excitations greater than 0.177558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8588 % Double Excitation Contribution : 96.1412 % ||T1||/||T2|| : 0.2003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.137696 | | 3 2 | 1 1 | 31 | | 0.137696 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.679756 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.679756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.039288 Printed all double excitations greater than 0.196103 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5649039618 15.3718187454 2 0.6470296377 17.6065720665 3 0.7999165792 21.7668373737 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.363380971143130 @@ 4 2 -122.281255295218259 @@ 4 3 -122.128368353667469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2181 % Double Excitation Contribution (+/-): 0.0609 % / 0.7211 % ||T1||/||T2|| : 11.2646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.993597 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.019134 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.019134 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.034399 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038181 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.032908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3638 % Double Excitation Contribution (+/-): 0.2279 % / 94.4083 % ||T1||/||T2|| : 0.2381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.153168 | | 2 3 | 2 1 | 47 | | 0.054892 | | 3 2 | 1 1 | 31 | | 0.153168 | | 3 2 | 2 1 | 32 | | -0.054892 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.751308 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.416365 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.416365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.046320 Printed all double excitations greater than 0.194562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1372 % Double Excitation Contribution (+/-): 0.2515 % / 79.6114 % ||T1||/||T2|| : 0.5021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.303393 | | 3 2 | 1 1 | 31 | | -0.303393 | | 4 1 | 1 5 | 25 | | -0.101789 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.615526 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.615526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.089749 Printed all double excitations greater than 0.178732 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -122.9282849329100884 Iter. 1: Coupled cluster CC3 energy : -122.9355811968523398 Iter. 2: Coupled cluster CC3 energy : -122.9356865647845467 Iter. 3: Coupled cluster CC3 energy : -122.9358742971644176 Iter. 4: Coupled cluster CC3 energy : -122.9358948211942817 Iter. 5: Coupled cluster CC3 energy : -122.9358886302529328 Iter. 6: Coupled cluster CC3 energy : -122.9358888968578469 Iter. 7: Coupled cluster CC3 energy : -122.9358890297067859 Iter. 8: Coupled cluster CC3 energy : -122.9358889729475806 Iter. 9: Coupled cluster CC3 energy : -122.9358889794943082 CC3 energy converged to within 0.10D-07 is -122.935888979494 Final 2-norm of the CC vector function: 3.28289949D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.5727740930 Total RSTAR energy: -122.9282849329 Total CC3 energy: -122.9358889795 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.565589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2873782095 7.8199588733 2 0.3818084630 10.3895367811 3 0.5536604981 15.0658685364 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.648510769955607 @@ 1 2 -122.554080516501386 @@ 1 3 -122.382228481367108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4916 % Double Excitation Contribution : 4.5084 % ||T1||/||T2|| : 4.6022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.970562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.094890 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.098613 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.084041 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046961 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.043001 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.043001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9568 % Double Excitation Contribution : 4.0432 % ||T1||/||T2|| : 4.8717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.973039 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.061438 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.131327 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.045726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195915 Printed all double excitations greater than 0.040215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9795 % Double Excitation Contribution : 31.0205 % ||T1||/||T2|| : 1.4912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.828397 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.226091 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.291785 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.226091 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.291785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.166108 Printed all double excitations greater than 0.111392 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= 0.553660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287381 7.820045 2 0.381811 10.389606 3 0.553707 15.067129 Converged root to diff. -0.000046 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.382182161170391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4916 % Double Excitation Contribution : 4.5084 % ||T1||/||T2|| : 4.6022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.970562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.094890 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.098613 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.084041 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046961 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.043001 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.043001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9568 % Double Excitation Contribution : 4.0432 % ||T1||/||T2|| : 4.8716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.973039 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.061439 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.131327 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.045726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195915 Printed all double excitations greater than 0.040215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.0195 % Double Excitation Contribution : 30.9805 % ||T1||/||T2|| : 1.4926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.828641 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.225879 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.291619 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.225879 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.291619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.166156 Printed all double excitations greater than 0.111320 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= 0.381811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287496 7.823171 2 0.381890 10.391763 Converged root to diff. -0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -122.553998691696620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5328 % Double Excitation Contribution : 4.4672 % ||T1||/||T2|| : 4.6244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.970784 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.094127 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.098237 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.083752 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046723 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.042756 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.042756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195482 Printed all double excitations greater than 0.042272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9748 % Double Excitation Contribution : 4.0252 % ||T1||/||T2|| : 4.8830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.973119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.061255 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.131045 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.045689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195933 Printed all double excitations greater than 0.040126 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287553 7.824725 Converged root to diff. -0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.648335599942257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5514 % Double Excitation Contribution : 4.4486 % ||T1||/||T2|| : 4.6346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.970883 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.093779 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.098063 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.083630 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046612 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.042641 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.042641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195501 Printed all double excitations greater than 0.042183 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.564904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2665756133 7.2538914332 2 0.3324475667 9.0463584681 3 0.5647580657 15.3678487109 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.669313366241752 @@ 1 2 -122.603441412757917 @@ 1 3 -122.371130913813161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1103 % Double Excitation Contribution (+/-): 0.1063 % / 0.7834 % ||T1||/||T2|| : 10.5546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.970442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.046350 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.039217 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.020719 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.020719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3866 % Double Excitation Contribution (+/-): 0.0491 % / 0.5643 % ||T1||/||T2|| : 12.7292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.978695 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.041384 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.022976 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019777 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.020048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0937 % Double Excitation Contribution (+/-): 0.0692 % / 0.8371 % ||T1||/||T2|| : 10.4566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.993026 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.037915 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.040058 | | 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | -0.034324 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.022690 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.022690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019040 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= 0.564758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266576 7.253891 2 0.332448 9.046358 3 0.564758 15.367849 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 -122.371130909231894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1103 % Double Excitation Contribution (+/-): 0.1063 % / 0.7834 % ||T1||/||T2|| : 10.5546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.970443 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.046350 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.039217 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.020719 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.020719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3866 % Double Excitation Contribution (+/-): 0.0491 % / 0.5643 % ||T1||/||T2|| : 12.7292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.978695 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.041384 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.022976 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019777 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.020048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0937 % Double Excitation Contribution (+/-): 0.0692 % / 0.8371 % ||T1||/||T2|| : 10.4566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.993026 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.037915 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.040058 | | 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | -0.034324 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.022690 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.022690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019040 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= 0.332448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266687 7.256934 2 0.332458 9.046653 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 -122.603430591715821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1183 % Double Excitation Contribution (+/-): 0.1054 % / 0.7764 % ||T1||/||T2|| : 10.6025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.970488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.046082 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.039066 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.020586 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.020586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3913 % Double Excitation Contribution (+/-): 0.0486 % / 0.5601 % ||T1||/||T2|| : 12.7783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.978630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.041145 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.022929 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019710 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.020057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015604 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266718 7.257755 Converged root to diff. -0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.669171368595258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1201 % Double Excitation Contribution (+/-): 0.1051 % / 0.7748 % ||T1||/||T2|| : 10.6137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.970500 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.046023 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.039032 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.020557 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.020557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018760 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.697041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2800059081 7.6193483450 2 0.5031245661 13.6907158741 3 0.6669175314 18.1477491837 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.655883071442943 @@ 2 2 -122.432764413377512 @@ 2 3 -122.268971448077664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9627 % Double Excitation Contribution : 6.0373 % ||T1||/||T2|| : 3.9451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.966110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.112978 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134910 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.093021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.193869 Printed all double excitations greater than 0.049142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7266 % Double Excitation Contribution : 5.2734 % ||T1||/||T2|| : 4.2383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.964003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092855 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.095092 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.062240 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.062240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194655 Printed all double excitations greater than 0.045928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.3997 % Double Excitation Contribution : 78.6003 % ||T1||/||T2|| : 0.5218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 63 | | 0.442268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.639852 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.233660 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.493971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.092520 Printed all double excitations greater than 0.177314 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= 0.666918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280023 7.619813 2 0.503156 13.691580 3 0.667303 18.158249 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= 0.667303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280023 7.619808 2 0.503156 13.691570 3 0.667299 18.158117 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.268590449390288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9702 % Double Excitation Contribution : 6.0298 % ||T1||/||T2|| : 3.9477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.966150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.112834 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134840 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.092985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.193876 Printed all double excitations greater than 0.049111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7361 % Double Excitation Contribution : 5.2639 % ||T1||/||T2|| : 4.2423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.964052 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092596 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.094989 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.062227 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.062227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194665 Printed all double excitations greater than 0.045887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.6647 % Double Excitation Contribution : 78.3353 % ||T1||/||T2|| : 0.5259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 63 | | 0.445290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.637917 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.234555 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.493011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.093091 Printed all double excitations greater than 0.177015 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= 0.503156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280110 7.622168 2 0.503314 13.695876 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= 0.503314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280109 7.622166 2 0.503314 13.695872 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 -122.432574916293603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0098 % Double Excitation Contribution : 5.9902 % ||T1||/||T2|| : 3.9616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.966360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.112101 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134463 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.092792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.193917 Printed all double excitations greater than 0.048950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7906 % Double Excitation Contribution : 5.2094 % ||T1||/||T2|| : 4.2657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.964332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.091247 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.094347 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.062136 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.062136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194721 Printed all double excitations greater than 0.045648 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280220 7.625185 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280220 7.625183 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -122.655668633683277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0554 % Double Excitation Contribution : 5.9446 % ||T1||/||T2|| : 3.9777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.966605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.111252 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134058 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.092565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.193964 Printed all double excitations greater than 0.048763 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.700824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2286095451 6.2207821665 2 0.4213687992 11.4660282878 3 0.6547854610 17.8176187547 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.707279434367550 @@ 2 2 -122.514520180344121 @@ 2 3 -122.281103518482411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3355 % Double Excitation Contribution (+/-): 0.0591 % / 0.6054 % ||T1||/||T2|| : 12.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.930109 | | 2 1 | 2 5 | 62 | | -0.350920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.029691 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.040198 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.026239 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1050 % Double Excitation Contribution (+/-): 0.0795 % / 0.8155 % ||T1||/||T2|| : 10.5230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.340102 | | 2 1 | 2 5 | 62 | | 0.926968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024407 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.043711 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036676 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.029389 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5294 % Double Excitation Contribution (+/-): 0.2591 % / 90.2115 % ||T1||/||T2|| : 0.3245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.164219 | | 2 1 | 1 4 | 46 | | -0.136736 | | 2 1 | 1 5 | 61 | | -0.106538 | | 2 1 | 2 5 | 62 | | 0.067753 | | 2 1 | 3 5 | 63 | | 0.171253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.779101 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.452853 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.190829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.061739 Printed all double excitations greater than 0.190232 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= 0.654785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228614 6.220916 2 0.421389 11.466578 3 0.655514 17.837446 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= 0.655514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228614 6.220915 2 0.421389 11.466577 3 0.655504 17.837162 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.280385335231202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3361 % Double Excitation Contribution (+/-): 0.0591 % / 0.6048 % ||T1||/||T2|| : 12.2322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.930114 | | 2 1 | 2 5 | 62 | | -0.350917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.029638 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.040188 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.026223 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1064 % Double Excitation Contribution (+/-): 0.0793 % / 0.8143 % ||T1||/||T2|| : 10.5313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.340059 | | 2 1 | 2 5 | 62 | | 0.926994 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024379 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.043661 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036665 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.029368 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6617 % Double Excitation Contribution (+/-): 0.2591 % / 90.0792 % ||T1||/||T2|| : 0.3270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.164648 | | 2 1 | 1 4 | 46 | | -0.137925 | | 2 1 | 1 5 | 61 | | -0.106595 | | 2 1 | 2 5 | 62 | | 0.067767 | | 2 1 | 3 5 | 63 | | 0.173493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.777772 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.453173 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.191012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.062167 Printed all double excitations greater than 0.190093 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= 0.421389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228691 6.223004 2 0.421491 11.469348 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= 0.421491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228691 6.223004 2 0.421491 11.469348 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -122.514398191327047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3418 % Double Excitation Contribution (+/-): 0.0586 % / 0.5996 % ||T1||/||T2|| : 12.2856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.930173 | | 2 1 | 2 5 | 62 | | -0.350869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.029406 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.040016 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.026154 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1142 % Double Excitation Contribution (+/-): 0.0786 % / 0.8072 % ||T1||/||T2|| : 10.5776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.339895 | | 2 1 | 2 5 | 62 | | 0.927106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024205 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.043397 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036569 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.029291 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018824 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228746 6.224486 Converged root to diff. -0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -122.707143326269062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3457 % Double Excitation Contribution (+/-): 0.0582 % / 0.5961 % ||T1||/||T2|| : 12.3219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.930218 | | 2 1 | 2 5 | 62 | | -0.350823 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.029234 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039904 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.026096 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016178 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.697041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2800059081 7.6193483450 2 0.5031245661 13.6907158741 3 0.6669175314 18.1477491837 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.655883071442943 @@ 3 2 -122.432764413377512 @@ 3 3 -122.268971448077693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9627 % Double Excitation Contribution : 6.0373 % ||T1||/||T2|| : 3.9451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.966110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.112978 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134910 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.093021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.193869 Printed all double excitations greater than 0.049142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7266 % Double Excitation Contribution : 5.2734 % ||T1||/||T2|| : 4.2383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.964003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092855 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.095092 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.062240 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.062240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194655 Printed all double excitations greater than 0.045928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.3997 % Double Excitation Contribution : 78.6003 % ||T1||/||T2|| : 0.5218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 63 | | 0.442268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.639852 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.233660 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.493971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.092520 Printed all double excitations greater than 0.177314 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= 0.666918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280023 7.619813 2 0.503156 13.691580 3 0.667303 18.158249 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= 0.667303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280023 7.619808 2 0.503156 13.691570 3 0.667299 18.158117 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.268590449390317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9702 % Double Excitation Contribution : 6.0298 % ||T1||/||T2|| : 3.9477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.966150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.112834 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134840 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.092985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.193876 Printed all double excitations greater than 0.049111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7361 % Double Excitation Contribution : 5.2639 % ||T1||/||T2|| : 4.2423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.964052 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.092596 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.094989 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.062227 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.062227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194665 Printed all double excitations greater than 0.045887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.6647 % Double Excitation Contribution : 78.3353 % ||T1||/||T2|| : 0.5259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 63 | | 0.445290 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.637917 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.234555 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.493011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.093091 Printed all double excitations greater than 0.177015 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= 0.503156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280110 7.622168 2 0.503314 13.695876 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= 0.503314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280109 7.622166 2 0.503314 13.695872 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 -122.432574916293603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0098 % Double Excitation Contribution : 5.9902 % ||T1||/||T2|| : 3.9616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.966360 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.112101 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134463 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.092792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.193917 Printed all double excitations greater than 0.048950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7906 % Double Excitation Contribution : 5.2094 % ||T1||/||T2|| : 4.2657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.964332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.091247 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.094347 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.062136 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.062136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194721 Printed all double excitations greater than 0.045648 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280220 7.625185 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280220 7.625183 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -122.655668633683277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0554 % Double Excitation Contribution : 5.9446 % ||T1||/||T2|| : 3.9777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.966605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.111252 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134058 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.092565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.193964 Printed all double excitations greater than 0.048763 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.700824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2286095451 6.2207821665 2 0.4213687992 11.4660282878 3 0.6547854610 17.8176187547 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.707279434367550 @@ 3 2 -122.514520180344107 @@ 3 3 -122.281103518482411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3355 % Double Excitation Contribution (+/-): 0.0591 % / 0.6054 % ||T1||/||T2|| : 12.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.930109 | | 3 1 | 2 5 | 62 | | -0.350920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.029691 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.040198 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.026239 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1050 % Double Excitation Contribution (+/-): 0.0795 % / 0.8155 % ||T1||/||T2|| : 10.5230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.340102 | | 3 1 | 2 5 | 62 | | 0.926968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024407 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.043711 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036676 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.029389 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5294 % Double Excitation Contribution (+/-): 0.2591 % / 90.2115 % ||T1||/||T2|| : 0.3245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.164219 | | 3 1 | 1 4 | 46 | | -0.136736 | | 3 1 | 1 5 | 61 | | -0.106538 | | 3 1 | 2 5 | 62 | | 0.067753 | | 3 1 | 3 5 | 63 | | 0.171253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.779101 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.452853 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.190829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.061739 Printed all double excitations greater than 0.190232 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= 0.654785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228614 6.220916 2 0.421389 11.466578 3 0.655514 17.837446 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= 0.655514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228614 6.220915 2 0.421389 11.466577 3 0.655504 17.837162 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.280385335231202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3361 % Double Excitation Contribution (+/-): 0.0591 % / 0.6048 % ||T1||/||T2|| : 12.2322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.930114 | | 3 1 | 2 5 | 62 | | -0.350917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.029638 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.040188 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.026223 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1064 % Double Excitation Contribution (+/-): 0.0793 % / 0.8143 % ||T1||/||T2|| : 10.5313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.340059 | | 3 1 | 2 5 | 62 | | 0.926994 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024379 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.043661 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036665 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.029368 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6617 % Double Excitation Contribution (+/-): 0.2591 % / 90.0792 % ||T1||/||T2|| : 0.3270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.164648 | | 3 1 | 1 4 | 46 | | -0.137925 | | 3 1 | 1 5 | 61 | | -0.106595 | | 3 1 | 2 5 | 62 | | 0.067767 | | 3 1 | 3 5 | 63 | | 0.173493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.777772 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.453173 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.191012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.062167 Printed all double excitations greater than 0.190093 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= 0.421389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228691 6.223004 2 0.421491 11.469348 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= 0.421491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228691 6.223004 2 0.421491 11.469348 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -122.514398191327047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3418 % Double Excitation Contribution (+/-): 0.0586 % / 0.5996 % ||T1||/||T2|| : 12.2856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.930173 | | 3 1 | 2 5 | 62 | | -0.350869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.029406 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.040016 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.026154 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1142 % Double Excitation Contribution (+/-): 0.0786 % / 0.8072 % ||T1||/||T2|| : 10.5776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.339895 | | 3 1 | 2 5 | 62 | | 0.927106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024205 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.043397 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036569 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.029291 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018824 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228746 6.224486 Converged root to diff. -0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -122.707143326269062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3457 % Double Excitation Contribution (+/-): 0.0582 % / 0.5961 % ||T1||/||T2|| : 12.3219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.930218 | | 3 1 | 2 5 | 62 | | -0.350823 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.029234 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.039904 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.026096 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016178 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.792914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5526858368 15.0393466527 2 0.6653042568 18.1038497493 3 0.7535687075 20.5056476294 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.383203142688487 @@ 4 2 -122.270584722659365 @@ 4 3 -122.182320271956684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.8439 % Double Excitation Contribution : 39.1561 % ||T1||/||T2|| : 1.2465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.777950 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.436669 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.279253 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.279253 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.149298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.156005 Printed all double excitations greater than 0.125150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3856 % Double Excitation Contribution : 67.6144 % ||T1||/||T2|| : 0.6921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.559081 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.673267 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.285153 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.285153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.113817 Printed all double excitations greater than 0.164456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0436 % Double Excitation Contribution : 97.9564 % ||T1||/||T2|| : 0.1444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.099690 | | 3 2 | 1 1 | 31 | | 0.099690 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.684863 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.684863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.028591 Printed all double excitations greater than 0.197946 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= 0.753569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.552867 15.044278 2 0.665665 18.113657 3 0.753976 20.516721 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= 0.753976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.552865 15.044229 2 0.665661 18.113558 3 0.753972 20.516609 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 -122.181917451483955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.0345 % Double Excitation Contribution : 38.9655 % ||T1||/||T2|| : 1.2515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.779180 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.435125 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.278730 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.278730 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.149342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.156249 Printed all double excitations greater than 0.124845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.2388 % Double Excitation Contribution : 67.7612 % ||T1||/||T2|| : 0.6898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.557715 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.673606 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.286173 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.286173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.113558 Printed all double excitations greater than 0.164634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0496 % Double Excitation Contribution : 97.9504 % ||T1||/||T2|| : 0.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.099836 | | 3 2 | 1 1 | 31 | | 0.099836 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.684845 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.684845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.028633 Printed all double excitations greater than 0.197940 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= 0.665661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553252 15.054748 2 0.666434 18.134586 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= 0.666434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553249 15.054660 2 0.666427 18.134409 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.269461699073887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.4415 % Double Excitation Contribution : 38.5585 % ||T1||/||T2|| : 1.2623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.781800 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.431828 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.277598 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.277598 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.149417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.156769 Printed all double excitations greater than 0.124191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9317 % Double Excitation Contribution : 68.0683 % ||T1||/||T2|| : 0.6849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.554825 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.674297 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.288317 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.288317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.113016 Printed all double excitations greater than 0.165007 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.553249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553708 15.067157 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.553708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553706 15.067109 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.382182896806356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.9286 % Double Excitation Contribution : 38.0714 % ||T1||/||T2|| : 1.2754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.784920 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.427885 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.276222 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.276222 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.149461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.157389 Printed all double excitations greater than 0.123404 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.799917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5646712547 15.3654864645 2 0.6028065394 16.4032003476 3 0.7614624042 20.7204460408 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.371217724772876 @@ 4 2 -122.333082440103240 @@ 4 3 -122.174426575342167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0850 % Double Excitation Contribution (+/-): 0.0697 % / 0.8453 % ||T1||/||T2|| : 10.4060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.992987 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.022932 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.022932 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.038193 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.040190 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.034411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6477 % Double Excitation Contribution (+/-): 0.2568 % / 96.0955 % ||T1||/||T2|| : 0.1946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.126177 | | 2 3 | 2 1 | 47 | | 0.045053 | | 3 2 | 1 1 | 31 | | 0.126177 | | 3 2 | 2 1 | 32 | | -0.045053 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.768920 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.408087 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.408087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.038198 Printed all double excitations greater than 0.196318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6913 % Double Excitation Contribution (+/-): 0.2758 % / 88.0329 % ||T1||/||T2|| : 0.3639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.219780 | | 3 2 | 1 1 | 31 | | -0.219780 | | 4 1 | 1 5 | 25 | | -0.127244 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.646798 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.646798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.068385 Printed all double excitations greater than 0.187945 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= 0.761462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564674 15.365550 2 0.603303 16.416699 3 0.761852 20.731040 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= 0.761852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564674 15.365549 2 0.603298 16.416569 3 0.761848 20.730947 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 -122.174040674439695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0854 % Double Excitation Contribution (+/-): 0.0698 % / 0.8448 % ||T1||/||T2|| : 10.4088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.992989 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.022889 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.022889 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.038188 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.040185 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.034410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6619 % Double Excitation Contribution (+/-): 0.2565 % / 96.0817 % ||T1||/||T2|| : 0.1950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.126421 | | 2 3 | 2 1 | 47 | | 0.045156 | | 3 2 | 1 1 | 31 | | 0.126421 | | 3 2 | 2 1 | 32 | | -0.045156 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.768474 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.408421 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.408421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.038272 Printed all double excitations greater than 0.196304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7417 % Double Excitation Contribution (+/-): 0.2752 % / 87.9831 % ||T1||/||T2|| : 0.3647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.220394 | | 3 2 | 1 1 | 31 | | -0.220394 | | 4 1 | 1 5 | 25 | | -0.127049 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.646609 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.646609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.068532 Printed all double excitations greater than 0.187892 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= 0.603298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564742 15.367410 2 0.605200 16.468337 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= 0.605200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564742 15.367408 2 0.605180 16.467774 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.330709420005888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0915 % Double Excitation Contribution (+/-): 0.0693 % / 0.8392 % ||T1||/||T2|| : 10.4436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.993018 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.022801 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.022801 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.037977 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.040088 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.034343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7178 % Double Excitation Contribution (+/-): 0.2554 % / 96.0269 % ||T1||/||T2|| : 0.1965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.127349 | | 2 3 | 2 1 | 47 | | 0.045622 | | 3 2 | 1 1 | 31 | | 0.127349 | | 3 2 | 2 1 | 32 | | -0.045622 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.766623 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.409758 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.409758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.038563 Printed all double excitations greater than 0.196247 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.564742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564743 15.367442 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.371145872554422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0915 % Double Excitation Contribution (+/-): 0.0693 % / 0.8392 % ||T1||/||T2|| : 10.4436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.993018 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.022801 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.022801 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.037977 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.040088 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.034343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019063 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -122.5727740930 Total MP2 energy: -122.9157138178 Total CC2 energy: -122.9173109154 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2896158 | 7.88085 | 63563.313 | 97.61 | | ^1A1 | 2 | 0.3874631 | 10.54341 | 85038.312 | 98.15 | | ^1A1 | 3 | 0.5930425 | 16.13751 | 130157.788 | 96.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2663958 | 7.24900 | 58467.116 | 99.51 | | ^3A1 | 2 | 0.3303505 | 8.98930 | 72503.561 | 99.70 | | ^3A1 | 3 | 0.5663174 | 15.41028 | 124292.301 | 99.66 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2844264 | 7.73964 | 62424.377 | 96.93 | | ^1B1 | 2 | 0.5070046 | 13.79630 | 111274.657 | 97.87 | | ^1B1 | 3 | 0.7271349 | 19.78635 | 159587.665 | 95.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2273389 | 6.18621 | 49895.116 | 99.67 | | ^3B1 | 2 | 0.4219554 | 11.48199 | 92608.501 | 99.60 | | ^3B1 | 3 | 0.7183303 | 19.54676 | 157655.272 | 99.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2844264 | 7.73964 | 62424.377 | 96.93 | | ^1B2 | 2 | 0.5070046 | 13.79630 | 111274.657 | 97.87 | | ^1B2 | 3 | 0.7271349 | 19.78635 | 159587.665 | 95.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2273389 | 6.18621 | 49895.116 | 99.67 | | ^3B2 | 2 | 0.4219554 | 11.48199 | 92608.501 | 99.60 | | ^3B2 | 3 | 0.7183303 | 19.54676 | 157655.272 | 99.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5930422 | 16.13750 | 130157.709 | 95.94 | | ^1A2 | 2 | 0.8944974 | 24.34051 | 196319.478 | 93.62 | | ^1A2 | 3 | 0.8973373 | 24.41779 | 196942.771 | 95.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5663167 | 15.41026 | 124292.157 | 99.66 | | ^3A2 | 2 | 0.8854729 | 24.09494 | 194338.831 | 98.65 | | ^3A2 | 3 | 0.8949093 | 24.35172 | 196409.876 | 97.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.6276951501 2 ^1A1 -122.5298478532 3 ^1A1 -122.3242683932 1 ^3A1 -122.6509151298 2 ^3A1 -122.5869603800 3 ^3A1 -122.3509935181 1 ^1B1 -122.6328845232 2 ^1B1 -122.4103062691 3 ^1B1 -122.1901760058 1 ^3B1 -122.6899720381 2 ^3B1 -122.4953555317 3 ^3B1 -122.1989806336 1 ^1B2 -122.6328845232 2 ^1B2 -122.4103062691 3 ^1B2 -122.1901760058 1 ^3B2 -122.6899720381 2 ^3B2 -122.4953555317 3 ^3B2 -122.1989806336 1 ^1A2 -122.3242687520 2 ^1A2 -122.0228135500 3 ^1A2 -122.0199736189 1 ^3A2 -122.3509941727 2 ^3A2 -122.0318380393 3 ^3A2 -122.0224016652 Total SCF energy: -122.5727740930 Total RSTAR energy: -122.9173109154 Total CCSD energy: -122.9282849329 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2885222 | 7.85109 | 63323.309 | 96.16 | | ^1A1 | 2 | 0.3831001 | 10.42468 | 84080.749 | 96.31 | | ^1A1 | 3 | 0.5655886 | 15.39045 | 124132.340 | 80.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2671124 | 7.26850 | 58624.386 | 99.23 | | ^3A1 | 2 | 0.3318612 | 9.03040 | 72835.112 | 99.46 | | ^3A1 | 3 | 0.5649040 | 15.37182 | 123982.091 | 99.22 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2810626 | 7.64810 | 61686.121 | 94.69 | | ^1B1 | 2 | 0.5046343 | 13.73180 | 110754.436 | 95.67 | | ^1B1 | 3 | 0.6970407 | 18.96744 | 152982.743 | 60.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2284201 | 6.21563 | 50132.418 | 99.41 | | ^3B1 | 2 | 0.4215611 | 11.47126 | 92521.962 | 99.23 | | ^3B1 | 3 | 0.7008242 | 19.07040 | 153813.128 | 47.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2810626 | 7.64810 | 61686.121 | 94.69 | | ^1B2 | 2 | 0.5046343 | 13.73180 | 110754.436 | 95.67 | | ^1B2 | 3 | 0.6970407 | 18.96744 | 152982.743 | 60.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2284201 | 6.21563 | 50132.418 | 99.41 | | ^3B2 | 2 | 0.4215611 | 11.47126 | 92521.962 | 99.23 | | ^3B2 | 3 | 0.7008242 | 19.07040 | 153813.128 | 47.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5655889 | 15.39046 | 124132.424 | 75.12 | | ^1A2 | 2 | 0.6979439 | 18.99202 | 153180.977 | 21.18 | | ^1A2 | 3 | 0.7929142 | 21.57629 | 174024.556 | 3.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5649040 | 15.37182 | 123982.088 | 99.22 | | ^3A2 | 2 | 0.6470296 | 17.60657 | 142006.590 | 5.36 | | ^3A2 | 3 | 0.7999166 | 21.76684 | 175561.395 | 20.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.6397627058 2 ^1A1 -122.5451848500 3 ^1A1 -122.3626963694 1 ^3A1 -122.6611725740 2 ^3A1 -122.5964237414 3 ^3A1 -122.3633809565 1 ^1B1 -122.6472222845 2 ^1B1 -122.4236505862 3 ^1B1 -122.2312442600 1 ^3B1 -122.6998648279 2 ^3B1 -122.5067238510 3 ^3B1 -122.2274607470 1 ^1B2 -122.6472222845 2 ^1B2 -122.4236505862 3 ^1B2 -122.2312442600 1 ^3B2 -122.6998648279 2 ^3B2 -122.5067238510 3 ^3B2 -122.2274607470 1 ^1A2 -122.3626959889 2 ^1A2 -122.2303410419 3 ^1A2 -122.1353707064 1 ^3A2 -122.3633809711 2 ^3A2 -122.2812552952 3 ^3A2 -122.1283683537 Total SCF energy: -122.5727740930 Total RSTAR energy: -122.9282849329 Total CC3 energy: -122.9358889795 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2875534 | 7.82473 | 63110.671 | 95.55 | | ^1A1 | 2 | 0.3818903 | 10.39176 | 83815.229 | 95.97 | | ^1A1 | 3 | 0.5537068 | 15.06713 | 121524.599 | 69.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2667176 | 7.25776 | 58537.749 | 99.12 | | ^3A1 | 2 | 0.3324584 | 9.04665 | 72966.181 | 99.39 | | ^3A1 | 3 | 0.5647581 | 15.36785 | 123950.068 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2802203 | 7.62518 | 61501.257 | 94.06 | | ^1B1 | 2 | 0.5033141 | 13.69587 | 110464.667 | 94.79 | | ^1B1 | 3 | 0.6672985 | 18.15812 | 146455.098 | 21.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2287457 | 6.22449 | 50203.867 | 99.35 | | ^3B1 | 2 | 0.4214908 | 11.46935 | 92506.535 | 99.11 | | ^3B1 | 3 | 0.6555036 | 17.83716 | 143866.419 | 9.66 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2802203 | 7.62518 | 61501.257 | 94.06 | | ^1B2 | 2 | 0.5033141 | 13.69587 | 110464.667 | 94.79 | | ^1B2 | 3 | 0.6672985 | 18.15812 | 146455.098 | 21.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2287457 | 6.22449 | 50203.867 | 99.35 | | ^3B2 | 2 | 0.4214908 | 11.46935 | 92506.535 | 99.11 | | ^3B2 | 3 | 0.6555036 | 17.83716 | 143866.419 | 9.66 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5537061 | 15.06711 | 121524.437 | 61.93 | | ^1A2 | 2 | 0.6664273 | 18.13441 | 146263.880 | 31.93 | | ^1A2 | 3 | 0.7539715 | 20.51661 | 165477.622 | 2.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5647431 | 15.36744 | 123946.784 | 99.09 | | ^3A2 | 2 | 0.6051796 | 16.46777 | 132821.560 | 3.72 | | ^3A2 | 3 | 0.7618483 | 20.73095 | 167206.374 | 11.74 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.6483355999 2 ^1A1 -122.5539986917 3 ^1A1 -122.3821821612 1 ^3A1 -122.6691713686 2 ^3A1 -122.6034305917 3 ^3A1 -122.3711309092 1 ^1B1 -122.6556686337 2 ^1B1 -122.4325749163 3 ^1B1 -122.2685904494 1 ^3B1 -122.7071433263 2 ^3B1 -122.5143981913 3 ^3B1 -122.2803853352 1 ^1B2 -122.6556686337 2 ^1B2 -122.4325749163 3 ^1B2 -122.2685904494 1 ^3B2 -122.7071433263 2 ^3B2 -122.5143981913 3 ^3B2 -122.2803853352 1 ^1A2 -122.3821828968 2 ^1A2 -122.2694616991 3 ^1A2 -122.1819174515 1 ^3A2 -122.3711458726 2 ^3A2 -122.3307094200 3 ^3A2 -122.1740406744 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 23543.345 2386.788 Date and time (Linux) : Wed Oct 9 16:20:12 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 32 minutes 25 seconds Total wall time used in DALTON: 39 minutes 47 seconds Date and time (Linux) : Wed Oct 9 16:20:12 2019 Host name : nazare076.cluster