************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:04:50 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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 0.59 seconds Total CPU time used in HERMIT: 0.63 seconds Total wall time used in HERMIT: 0.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.393356 -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 16:04:50 2019 Host name : nazare020.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.23 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -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 : 0.422 0.085 .-----------------------------------. | --- 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 16:04:50 2019 Host name : nazare020.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0022 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 : 0.49 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 16:04:50 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4853 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7505 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -122.8713546439989273 Iter. 1: Coupled cluster CC2 energy : -122.8713308474260515 Iter. 2: Coupled cluster CC2 energy : -122.8727257563227653 Iter. 3: Coupled cluster CC2 energy : -122.8728613859014018 Iter. 4: Coupled cluster CC2 energy : -122.8728166426502924 Iter. 5: Coupled cluster CC2 energy : -122.8728144777785474 Iter. 6: Coupled cluster CC2 energy : -122.8728163214410785 Iter. 7: Coupled cluster CC2 energy : -122.8728161767965616 Iter. 8: Coupled cluster CC2 energy : -122.8728161499887648 Iter. 9: Coupled cluster CC2 energy : -122.8728161637095155 Iter. 10: Coupled cluster CC2 energy : -122.8728161670756407 CC2 energy converged to within 0.10D-07 is -122.872816167076 Final 2-norm of the CC vector function: 1.85185553D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.5727740930 Total MP2 energy: -122.8713546440 Total CC2 energy: -122.8728161671 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2896005956 7.8804330749 2 0.3874113798 10.5419999017 3 0.5930181679 16.1368452097 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.583215571454801 @@ 1 2 -122.485404787323489 @@ 1 3 -122.279797999195821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6095 % Double Excitation Contribution : 2.3905 % ||T1||/||T2|| : 6.3900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.981190 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.073312 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.066797 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.048553 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.033462 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.032228 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.032228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1508 % Double Excitation Contribution : 1.8492 % ||T1||/||T2|| : 7.2854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.983280 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.034870 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.088017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198142 Printed all double excitations greater than 0.027197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7064 % Double Excitation Contribution : 3.2936 % ||T1||/||T2|| : 5.4187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.982759 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.056692 | | 1 1 1 1 | 3 2 3 3 | 57 56 | 1652 | 0.040959 | | 1 1 1 1 | 4 3 3 3 | 58 57 | 1710 | -0.070896 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.055412 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.055284 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.055412 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.055284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.196679 Printed all double excitations greater than 0.036297 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2662651086 7.2454421714 2 0.3301627173 8.9841845532 3 0.5662877843 15.4094744731 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.606551058490581 @@ 1 2 -122.542653449739120 @@ 1 3 -122.306528382736488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5074 % Double Excitation Contribution (+/-): 0.0874 % / 0.4052 % ||T1||/||T2|| : 14.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.969377 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031471 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.028373 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.014959 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.014959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7004 % Double Excitation Contribution (+/-): 0.0419 % / 0.2577 % ||T1||/||T2|| : 18.2418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.975826 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.026270 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.013282 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.013661 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.015465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199700 Printed all double excitations greater than 0.010947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6639 % Double Excitation Contribution (+/-): 0.0534 % / 0.2827 % ||T1||/||T2|| : 17.2202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.995595 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.019501 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.021332 | | 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | -0.018840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199664 Printed all double excitations greater than 0.011595 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2844153721 7.7393359649 2 0.5080156568 13.8238092215 3 0.7272984515 19.7907975991 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.588400794994442 @@ 2 2 -122.364800510290053 @@ 2 3 -122.145517715575309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9304 % Double Excitation Contribution : 3.0696 % ||T1||/||T2|| : 5.6194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.981531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.080217 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.091599 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8753 % Double Excitation Contribution : 2.1247 % ||T1||/||T2|| : 6.7871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.980261 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.053414 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.048405 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.035556 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.035556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5997 % Double Excitation Contribution : 4.4003 % ||T1||/||T2|| : 4.6611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 33 | | 0.971823 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.060316 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.102057 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.055721 | | 2 1 1 1 | 4 20 2 2 | 19 47 | 3607 | 0.053516 | | 2 1 1 1 | 5 20 2 2 | 20 47 | 3608 | 0.055921 | | 2 1 1 1 | 7 20 2 2 | 22 47 | 3610 | -0.053244 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.045826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195550 Printed all double excitations greater than 0.041954 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2272879376 6.1848193969 2 0.4222529534 11.4900873487 3 0.7184702082 19.5505688777 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.645528229455465 @@ 2 2 -122.450563213677711 @@ 2 3 -122.154345958912430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6708 % Double Excitation Contribution (+/-): 0.0500 % / 0.2792 % ||T1||/||T2|| : 17.4013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.929636 | | 2 1 | 2 3 | 32 | | -0.357221 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.017531 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.025502 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.015773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199671 Printed all double excitations greater than 0.011474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6035 % Double Excitation Contribution (+/-): 0.0642 % / 0.3323 % ||T1||/||T2|| : 15.8489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.349424 | | 2 1 | 2 3 | 32 | | 0.926215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.015811 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.013285 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.021525 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.020778 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.016616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199603 Printed all double excitations greater than 0.012594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5300 % Double Excitation Contribution (+/-): 0.0776 % / 0.3923 % ||T1||/||T2|| : 14.5526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 33 | | 0.985074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 20 2 2 | 19 47 | (-) 3607 | -0.020038 | | 2 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.026408 | | 2 1 1 1 | 7 20 2 2 | 22 47 | (-) 3610 | 0.018126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199529 Printed all double excitations greater than 0.013711 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2844153721 7.7393359649 2 0.5080156568 13.8238092215 3 0.7272984515 19.7907975991 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.588400794994442 @@ 3 2 -122.364800510290067 @@ 3 3 -122.145517715575352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9304 % Double Excitation Contribution : 3.0696 % ||T1||/||T2|| : 5.6194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.981531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.080217 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.091599 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8753 % Double Excitation Contribution : 2.1247 % ||T1||/||T2|| : 6.7871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.980261 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.053414 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.048405 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.035556 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.035556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5997 % Double Excitation Contribution : 4.4003 % ||T1||/||T2|| : 4.6611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 33 | | 0.971823 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.060316 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.102057 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.055721 | | 3 1 1 1 | 4 20 2 2 | 19 47 | 3607 | 0.053516 | | 3 1 1 1 | 5 20 2 2 | 20 47 | 3608 | 0.055921 | | 3 1 1 1 | 7 20 2 2 | 22 47 | 3610 | -0.053244 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.045826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195550 Printed all double excitations greater than 0.041954 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2272879376 6.1848193969 2 0.4222529534 11.4900873487 3 0.7184702082 19.5505688777 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.645528229455465 @@ 3 2 -122.450563213677725 @@ 3 3 -122.154345958912472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6708 % Double Excitation Contribution (+/-): 0.0500 % / 0.2792 % ||T1||/||T2|| : 17.4013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.929636 | | 3 1 | 2 3 | 32 | | -0.357221 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.017531 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.025502 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.015773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199671 Printed all double excitations greater than 0.011474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6035 % Double Excitation Contribution (+/-): 0.0642 % / 0.3323 % ||T1||/||T2|| : 15.8489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.349424 | | 3 1 | 2 3 | 32 | | 0.926215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.015811 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.013285 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.021525 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.020778 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.016616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199603 Printed all double excitations greater than 0.012594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5300 % Double Excitation Contribution (+/-): 0.0776 % / 0.3923 % ||T1||/||T2|| : 14.5526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 33 | | 0.985074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 20 2 2 | 19 47 | (-) 3607 | -0.020038 | | 3 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.026408 | | 3 1 1 1 | 7 20 2 2 | 22 47 | (-) 3610 | 0.018126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199529 Printed all double excitations greater than 0.013711 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5930178245 16.1368358651 2 0.8945274742 24.3413307861 3 0.8973919669 24.4192775984 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.279798342603073 @@ 4 2 -121.978288692901927 @@ 4 3 -121.975424200168376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9466 % Double Excitation Contribution : 4.0534 % ||T1||/||T2|| : 4.8653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.978891 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.110400 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.055069 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.055059 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.055116 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.056466 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | 0.040796 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | -0.070619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.195905 Printed all double excitations greater than 0.040266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6200 % Double Excitation Contribution : 6.3800 % ||T1||/||T2|| : 3.8307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.654246 | | 3 2 | 1 1 | 19 | | 0.654272 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.149359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.193515 Printed all double excitations greater than 0.050517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9666 % Double Excitation Contribution : 4.0334 % ||T1||/||T2|| : 4.8778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.659264 | | 3 2 | 1 1 | 19 | | -0.659242 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.042854 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.042857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.195925 Printed all double excitations greater than 0.040167 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5662872852 15.4094608896 2 0.8855440684 24.0968798802 3 0.8949755630 24.3535239045 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.306528881921324 @@ 4 2 -121.987272098669820 @@ 4 3 -121.977840604032977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6639 % Double Excitation Contribution (+/-): 0.0534 % / 0.2827 % ||T1||/||T2|| : 17.2201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.995595 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.019492 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.021325 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.018843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199664 Printed all double excitations greater than 0.011595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6571 % Double Excitation Contribution (+/-): 0.3994 % / 0.9435 % ||T1||/||T2|| : 8.5711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.655933 | | 2 3 | 2 1 | 35 | | -0.209575 | | 3 2 | 1 1 | 19 | | 0.655944 | | 3 2 | 2 1 | 20 | | -0.209578 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 1 | 32 1 | (-) 32 | 0.004645 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.015733 | | 3 2 1 1 | 1 2 1 3 | 1 32 | (-) 2419 | -0.004645 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.015722 | | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | 0.005281 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | 0.005536 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.005731 | | 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | -0.006644 | | 1 2 3 1 | 3 1 1 1 | 54 1 | (-) 54 | -0.006133 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.006382 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.009795 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.008022 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.009794 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.008021 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.006382 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | -0.005282 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.005537 | | 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | -0.006644 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.005732 | | 3 1 1 2 | 1 15 1 1 | 1 60 | (-) 4603 | -0.006133 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.010799 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.011849 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | -0.006878 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | 0.007495 | | 4 1 1 1 | 2 16 3 2 | 14 43 | (+) 8114 | 0.008929 | | 4 1 1 1 | 2 16 3 2 | 14 43 | (-) 8114 | -0.009244 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | 0.006333 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | -0.007061 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.009886 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.011158 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.015671 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.010911 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.016370 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.006214 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.005307 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.004828 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.007669 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004996 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.009885 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.011158 | | 4 1 1 1 | 3 24 2 3 | 9 78 | (+) 9789 | -0.006436 | | 4 1 1 1 | 3 24 2 3 | 9 78 | (-) 9789 | 0.007032 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.013797 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.009558 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.014797 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.008248 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.009638 | | 4 1 1 1 | 4 25 2 3 | 10 79 | (-) 9838 | -0.005823 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.015672 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.010910 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.016368 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.006375 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.004687 | | 3 1 2 1 | 6 16 1 2 | 24 43 | (+) 8124 | -0.006436 | | 3 1 2 1 | 6 16 1 2 | 24 43 | (-) 8124 | 0.007033 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.009426 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.011475 | | 3 1 2 1 | 7 17 1 2 | 25 44 | (-) 8173 | -0.006680 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.013796 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.006375 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.009559 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.013636 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.014798 | | 3 1 2 1 | 1 23 1 3 | 19 77 | (+) 9751 | -0.005238 | | 3 1 2 1 | 1 23 1 3 | 19 77 | (-) 9751 | 0.005255 | | 3 1 2 1 | 5 23 1 3 | 23 77 | (+) 9755 | -0.006191 | | 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | 0.006645 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.016087 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.020651 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.006016 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | 0.008138 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.005015 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.006816 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.010069 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.008771 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.011377 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.009426 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.011475 | | 3 1 2 1 | 7 25 1 3 | 25 79 | (-) 9853 | -0.006679 | | 2 1 3 1 | 1 15 1 2 | 34 42 | (+) 8086 | -0.005238 | | 2 1 3 1 | 1 15 1 2 | 34 42 | (-) 8086 | 0.005255 | | 2 1 3 1 | 5 15 1 2 | 38 42 | (+) 8090 | -0.006191 | | 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | 0.006645 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.016087 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.020651 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.006015 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | 0.008138 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.005015 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.006816 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.010068 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.008771 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.011377 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.007619 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.008248 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | -0.009968 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.009638 | | 2 1 3 1 | 7 17 1 2 | 40 44 | (+) 8188 | 0.006168 | | 2 1 3 1 | 7 17 1 2 | 40 44 | (-) 8188 | -0.005823 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.004687 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.010799 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.011850 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | -0.006877 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | 0.007494 | | 2 1 3 1 | 14 23 1 3 | 47 77 | (+) 9779 | 0.008928 | | 2 1 3 1 | 14 23 1 3 | 47 77 | (-) 9779 | -0.009243 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | 0.006332 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | -0.007060 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.006214 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.005307 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | -0.004828 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.007669 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.004996 | | 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | 0.009968 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.013635 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.007618 | | 2 3 3 3 | 7 3 1 1 | 40 99 | (+) 10828 | -0.006167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.004635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8629 % Double Excitation Contribution (+/-): 0.4311 % / 1.7060 % ||T1||/||T2|| : 6.7670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.665437 | | 3 2 | 1 1 | 19 | | -0.665422 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.080611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029238 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -122.8728161670756407 Iter. 1: Coupled cluster CCSD energy : -122.8791033021841770 Iter. 2: Coupled cluster CCSD energy : -122.8836025108433176 Iter. 3: Coupled cluster CCSD energy : -122.8832978462166921 Iter. 4: Coupled cluster CCSD energy : -122.8832234649876369 Iter. 5: Coupled cluster CCSD energy : -122.8832304790756638 Iter. 6: Coupled cluster CCSD energy : -122.8832285396018591 Iter. 7: Coupled cluster CCSD energy : -122.8832287215862351 Iter. 8: Coupled cluster CCSD energy : -122.8832288605514123 Iter. 9: Coupled cluster CCSD energy : -122.8832288464368219 Iter. 10: Coupled cluster CCSD energy : -122.8832288427976636 CCSD energy converged to within 0.10D-07 is -122.883228842798 Final 2-norm of the CC vector function: 4.34264165D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.5727740930 Total RSTAR energy: -122.8728161671 Total CCSD energy: -122.8832288428 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2884753698 7.8498141240 2 0.3829588526 10.4208404747 3 0.5649864842 15.3740642945 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.594753472949904 @@ 1 2 -122.500269990197054 @@ 1 3 -122.318242358615151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1092 % Double Excitation Contribution : 3.8908 % ||T1||/||T2|| : 4.9701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.973741 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.084677 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.093516 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.079694 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.042970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196071 Printed all double excitations greater than 0.039450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2653 % Double Excitation Contribution : 3.7347 % ||T1||/||T2|| : 5.0770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.974217 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.059020 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.127008 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196230 Printed all double excitations greater than 0.038651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6453 % Double Excitation Contribution : 20.3547 % ||T1||/||T2|| : 1.9781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.890897 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.169588 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.235078 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.169588 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.235078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.178488 Printed all double excitations greater than 0.090232 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2670473691 7.2667285623 2 0.3317721421 9.0279792280 3 0.5649035491 15.3718075168 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.616181473717461 @@ 1 2 -122.551456700729631 @@ 1 3 -122.318325293673169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2238 % Double Excitation Contribution (+/-): 0.0896 % / 0.6865 % ||T1||/||T2|| : 11.3066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.970728 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.043363 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.037250 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.018546 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.018546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.017620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4544 % Double Excitation Contribution (+/-): 0.0410 % / 0.5046 % ||T1||/||T2|| : 13.5010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.977712 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.038577 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.022343 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.018780 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.020166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014773 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 : 99.2071 % Double Excitation Contribution (+/-): 0.0605 % / 0.7325 % ||T1||/||T2|| : 11.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.993540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.034773 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.038578 | | 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | -0.033184 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.019405 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.019405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017809 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2809847997 7.6459853427 2 0.5055468252 13.7566288954 3 0.6961807934 18.9440430501 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.602244043063507 @@ 2 2 -122.377682017645014 @@ 2 3 -122.187048049349926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6214 % Double Excitation Contribution : 5.3786 % ||T1||/||T2|| : 4.1943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.969614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.101762 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.129028 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.089726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194547 Printed all double excitations greater than 0.046384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6131 % Double Excitation Contribution : 4.3869 % ||T1||/||T2|| : 4.6685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.968584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.073690 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084100 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.059872 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.059872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195564 Printed all double excitations greater than 0.041890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.5395 % Double Excitation Contribution : 40.4605 % ||T1||/||T2|| : 1.2131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 33 | | 0.761725 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.348655 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.314231 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.150488 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.277683 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.220451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.154324 Printed all double excitations greater than 0.127217 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2284772739 6.2171828844 2 0.4218960304 11.4803749804 3 0.6989672398 19.0198661134 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.654751568857662 @@ 2 2 -122.461332812377606 @@ 2 3 -122.184261602960248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4074 % Double Excitation Contribution (+/-): 0.0506 % / 0.5419 % ||T1||/||T2|| : 12.9520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.930418 | | 2 1 | 2 3 | 32 | | -0.351356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026933 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.038597 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025228 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.016435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2155 % Double Excitation Contribution (+/-): 0.0675 % / 0.7170 % ||T1||/||T2|| : 11.2461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.339708 | | 2 1 | 2 3 | 32 | | 0.927873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022683 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.019429 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.039341 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035486 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.027995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.7251 % Double Excitation Contribution (+/-): 0.1989 % / 58.0760 % ||T1||/||T2|| : 0.8462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.156830 | | 2 1 | 1 2 | 16 | | -0.235295 | | 2 1 | 3 3 | 33 | | 0.562541 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.591945 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.195164 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.168918 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.370850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.129190 Printed all double excitations greater than 0.152676 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2809847997 7.6459853427 2 0.5055468252 13.7566288954 3 0.6961807934 18.9440430501 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.602244043063507 @@ 3 2 -122.377682017644958 @@ 3 3 -122.187048049349897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6214 % Double Excitation Contribution : 5.3786 % ||T1||/||T2|| : 4.1943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.969614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.101762 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.129028 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.089726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194547 Printed all double excitations greater than 0.046384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6131 % Double Excitation Contribution : 4.3869 % ||T1||/||T2|| : 4.6685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.968584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.073690 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084100 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.059872 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.059872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195564 Printed all double excitations greater than 0.041890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.5395 % Double Excitation Contribution : 40.4605 % ||T1||/||T2|| : 1.2131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 33 | | 0.761725 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.348655 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.314231 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.150488 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.277683 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.220451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.154324 Printed all double excitations greater than 0.127217 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2284772739 6.2171828844 2 0.4218960304 11.4803749804 3 0.6989672398 19.0198661134 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.654751568857662 @@ 3 2 -122.461332812377563 @@ 3 3 -122.184261602960234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4074 % Double Excitation Contribution (+/-): 0.0506 % / 0.5419 % ||T1||/||T2|| : 12.9520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.930418 | | 3 1 | 2 3 | 32 | | -0.351356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026933 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.038597 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.025228 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.016435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2155 % Double Excitation Contribution (+/-): 0.0675 % / 0.7170 % ||T1||/||T2|| : 11.2461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.339708 | | 3 1 | 2 3 | 32 | | 0.927873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022683 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.019429 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.039341 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035486 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.027995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.7251 % Double Excitation Contribution (+/-): 0.1989 % / 58.0760 % ||T1||/||T2|| : 0.8462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.156830 | | 3 1 | 1 2 | 16 | | -0.235295 | | 3 1 | 3 3 | 33 | | 0.562541 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.591945 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.195164 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.168918 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.370850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.129190 Printed all double excitations greater than 0.152676 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5649867791 15.3740723200 2 0.6962131674 18.9449239914 3 0.7907599570 21.5176730085 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.318242063684934 @@ 4 2 -122.187015675353621 @@ 4 3 -122.092468885770700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5698 % Double Excitation Contribution : 25.4302 % ||T1||/||T2|| : 1.7124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.862045 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.328190 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.227475 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.227475 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.140290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.172708 Printed all double excitations greater than 0.100857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.6174 % Double Excitation Contribution : 78.3826 % ||T1||/||T2|| : 0.5252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.444749 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.710367 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.338989 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.338989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.092989 Printed all double excitations greater than 0.177068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7769 % Double Excitation Contribution : 96.2231 % ||T1||/||T2|| : 0.1981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.136212 | | 3 2 | 1 1 | 19 | | 0.136212 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.680047 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.680047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.038869 Printed all double excitations greater than 0.196187 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5649037615 15.3718132964 2 0.6448552417 17.5474037417 3 0.7977904744 21.7089831167 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.318325081274878 @@ 4 2 -122.238373601096228 @@ 4 3 -122.085438368444599 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 : 99.2071 % Double Excitation Contribution (+/-): 0.0605 % / 0.7324 % ||T1||/||T2|| : 11.1857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.993542 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.019396 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.019396 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.034774 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.038581 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.033192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3165 % Double Excitation Contribution (+/-): 0.2298 % / 94.4537 % ||T1||/||T2|| : 0.2370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.152536 | | 2 3 | 2 1 | 35 | | 0.054550 | | 3 2 | 1 1 | 19 | | 0.152536 | | 3 2 | 2 1 | 20 | | -0.054550 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.751515 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.416449 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.416449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.046115 Printed all double excitations greater than 0.194611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7442 % Double Excitation Contribution (+/-): 0.2523 % / 80.0035 % ||T1||/||T2|| : 0.4960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.299972 | | 3 2 | 1 1 | 19 | | -0.299972 | | 4 1 | 1 3 | 13 | | -0.103721 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.617056 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.617056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.088869 Printed all double excitations greater than 0.179171 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -122.8832288427976636 Iter. 1: Coupled cluster CC3 energy : -122.8901410980457172 Iter. 2: Coupled cluster CC3 energy : -122.8902556901224727 Iter. 3: Coupled cluster CC3 energy : -122.8904315680546944 Iter. 4: Coupled cluster CC3 energy : -122.8904507339586729 Iter. 5: Coupled cluster CC3 energy : -122.8904453184020298 Iter. 6: Coupled cluster CC3 energy : -122.8904455409687699 Iter. 7: Coupled cluster CC3 energy : -122.8904456446336013 Iter. 8: Coupled cluster CC3 energy : -122.8904455983683448 Iter. 9: Coupled cluster CC3 energy : -122.8904456038762589 CC3 energy converged to within 0.10D-07 is -122.890445603876 Final 2-norm of the CC vector function: 2.93735083D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.5727740930 Total RSTAR energy: -122.8832288428 Total CC3 energy: -122.8904456039 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.564986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2875231657 7.8239033306 2 0.3818383761 10.3903507580 3 0.5538535356 15.0711213536 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.602922438196089 @@ 1 2 -122.508607227782733 @@ 1 3 -122.336592068265119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4703 % Double Excitation Contribution : 4.5297 % ||T1||/||T2|| : 4.5909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.970398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.095253 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.098865 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.084410 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.047160 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.043072 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.043072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195418 Printed all double excitations greater than 0.042566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9410 % Double Excitation Contribution : 4.0590 % ||T1||/||T2|| : 4.8618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.972889 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.061855 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.131519 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.045802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195899 Printed all double excitations greater than 0.040294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.1886 % Double Excitation Contribution : 30.8114 % ||T1||/||T2|| : 1.4985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.829657 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.225295 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.290606 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.225295 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.290606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.166359 Printed all double excitations greater than 0.111016 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= 0.553854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287526 7.823980 2 0.381841 10.390411 3 0.553895 15.072239 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.336550991525115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4703 % Double Excitation Contribution : 4.5297 % ||T1||/||T2|| : 4.5909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.970399 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.095253 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.098866 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.084410 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.047160 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.043072 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.043072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195418 Printed all double excitations greater than 0.042566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9410 % Double Excitation Contribution : 4.0590 % ||T1||/||T2|| : 4.8618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.972888 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.061856 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.131519 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.045802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195899 Printed all double excitations greater than 0.040294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.2241 % Double Excitation Contribution : 30.7759 % ||T1||/||T2|| : 1.4998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.829871 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.225124 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.290449 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.225124 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.290449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.166402 Printed all double excitations greater than 0.110952 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= 0.381841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287637 7.827012 2 0.381917 10.392477 Converged root to diff. -0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -122.508529095947381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5113 % Double Excitation Contribution : 4.4887 % ||T1||/||T2|| : 4.6128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.970619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.094495 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.098494 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.084124 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046923 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.042828 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.042828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9587 % Double Excitation Contribution : 4.0413 % ||T1||/||T2|| : 4.8728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.972966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.061672 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.131245 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.045768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040206 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287693 7.828517 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.602752875139629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5299 % Double Excitation Contribution : 4.4701 % ||T1||/||T2|| : 4.6229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.970718 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.094149 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.098322 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | -0.084002 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046813 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.042713 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.042713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042285 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.564904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2666253585 7.2552450705 2 0.3324070169 9.0452550521 3 0.5648292413 15.3697854980 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.623820245367398 @@ 1 2 -122.558038586935581 @@ 1 3 -122.325616362577108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1090 % Double Excitation Contribution (+/-): 0.1053 % / 0.7858 % ||T1||/||T2|| : 10.5467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.970277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.046480 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039344 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.020746 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.020746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3852 % Double Excitation Contribution (+/-): 0.0484 % / 0.5664 % ||T1||/||T2|| : 12.7145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.978623 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.041578 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.023094 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019841 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.020066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0899 % Double Excitation Contribution (+/-): 0.0687 % / 0.8414 % ||T1||/||T2|| : 10.4346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.993002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.038116 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.040224 | | 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | -0.034508 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.022667 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.022667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019080 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= 0.564829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266625 7.255245 2 0.332407 9.045255 3 0.564829 15.369786 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 -122.325616360676079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1090 % Double Excitation Contribution (+/-): 0.1053 % / 0.7858 % ||T1||/||T2|| : 10.5467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.970277 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.046480 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039344 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.020746 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.020746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3852 % Double Excitation Contribution (+/-): 0.0484 % / 0.5664 % ||T1||/||T2|| : 12.7145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.978623 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.041578 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.023094 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019841 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.020066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0899 % Double Excitation Contribution (+/-): 0.0687 % / 0.8414 % ||T1||/||T2|| : 10.4346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.993002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.038116 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.040224 | | 1 1 1 1 | 4 3 3 3 | 58 57 | (-) 1710 | -0.034508 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.022667 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.022667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019080 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= 0.332407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266734 7.258200 2 0.332416 9.045506 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -122.558029382845334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1169 % Double Excitation Contribution (+/-): 0.1043 % / 0.7788 % ||T1||/||T2|| : 10.5942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.970323 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.046216 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039193 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.020613 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.020613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3899 % Double Excitation Contribution (+/-): 0.0479 % / 0.5622 % ||T1||/||T2|| : 12.7630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.978557 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.041342 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.023053 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019774 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.020078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.015622 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266763 7.258997 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.623682370809703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1187 % Double Excitation Contribution (+/-): 0.1041 % / 0.7772 % ||T1||/||T2|| : 10.6053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.970335 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.046157 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.039160 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.020585 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.020585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018775 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.696181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2801099741 7.6221801269 2 0.5041667245 13.7190744449 3 0.6674047994 18.1610084188 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.610335629751660 @@ 2 2 -122.386278879426129 @@ 2 3 -122.223040804520963 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 : 93.9383 % Double Excitation Contribution : 6.0617 % ||T1||/||T2|| : 3.9366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.966037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.113321 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.135252 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.093378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.193844 Printed all double excitations greater than 0.049241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7077 % Double Excitation Contribution : 5.2923 % ||T1||/||T2|| : 4.2303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.964119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093127 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.095154 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.062475 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.062475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194636 Printed all double excitations greater than 0.046010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.6921 % Double Excitation Contribution : 78.3079 % ||T1||/||T2|| : 0.5263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 33 | | 0.445503 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.638543 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.235575 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.491524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.093150 Printed all double excitations greater than 0.176984 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= 0.667405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280126 7.622608 2 0.504197 13.719891 3 0.667767 18.170874 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= 0.667767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280126 7.622604 2 0.504196 13.719882 3 0.667763 18.170752 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.222682742423729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9453 % Double Excitation Contribution : 6.0547 % ||T1||/||T2|| : 3.9391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.966074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.113185 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.135188 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.093343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.193851 Printed all double excitations greater than 0.049212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7165 % Double Excitation Contribution : 5.2835 % ||T1||/||T2|| : 4.2340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.964164 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.092882 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.095063 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.062461 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.062461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194645 Printed all double excitations greater than 0.045972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.9461 % Double Excitation Contribution : 78.0539 % ||T1||/||T2|| : 0.5303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 33 | | 0.448367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.636717 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.236372 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.490605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.093693 Printed all double excitations greater than 0.176696 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= 0.504196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280209 7.624875 2 0.504352 13.724113 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= 0.504352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280209 7.624874 2 0.504352 13.724110 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 -122.386093842662049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9846 % Double Excitation Contribution : 6.0154 % ||T1||/||T2|| : 3.9527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.966283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.112458 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134816 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.093154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.193891 Printed all double excitations greater than 0.049053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7707 % Double Excitation Contribution : 5.2293 % ||T1||/||T2|| : 4.2571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.964442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.091538 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.094425 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.062376 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.062376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194700 Printed all double excitations greater than 0.045735 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280316 7.627796 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280316 7.627795 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 -122.610129295116067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0300 % Double Excitation Contribution : 5.9700 % ||T1||/||T2|| : 3.9687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.966527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.111610 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134416 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.092929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.193938 Printed all double excitations greater than 0.048867 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.698967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2287369296 6.2242484733 2 0.4217752499 11.4770883757 3 0.6553373181 17.8326355489 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.661708674314411 @@ 2 2 -122.468670353959979 @@ 2 3 -122.235108285816352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3331 % Double Excitation Contribution (+/-): 0.0583 % / 0.6086 % ||T1||/||T2|| : 12.2044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.930343 | | 2 1 | 2 3 | 32 | | -0.350335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029865 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040366 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.026394 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.016333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1015 % Double Excitation Contribution (+/-): 0.0783 % / 0.8202 % ||T1||/||T2|| : 10.5024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.339452 | | 2 1 | 2 3 | 32 | | 0.927314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024391 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020201 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.043889 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.036992 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.029512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5564 % Double Excitation Contribution (+/-): 0.2594 % / 90.1842 % ||T1||/||T2|| : 0.3251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.165562 | | 2 1 | 1 2 | 16 | | -0.135422 | | 2 1 | 1 3 | 31 | | -0.107832 | | 2 1 | 2 3 | 32 | | 0.067813 | | 2 1 | 3 3 | 33 | | 0.171162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.779581 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.191524 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.451482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.061827 Printed all double excitations greater than 0.190204 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= 0.655337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228738 6.224274 2 0.421779 11.477203 3 0.656021 17.851227 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= 0.656021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228738 6.224274 2 0.421779 11.477202 3 0.656011 17.850963 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 -122.234434751694664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3334 % Double Excitation Contribution (+/-): 0.0583 % / 0.6083 % ||T1||/||T2|| : 12.2072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.930358 | | 2 1 | 2 3 | 32 | | -0.350301 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029818 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040368 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.026388 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.016329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1018 % Double Excitation Contribution (+/-): 0.0783 % / 0.8199 % ||T1||/||T2|| : 10.5041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.339372 | | 2 1 | 2 3 | 32 | | 0.927345 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024384 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020211 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.043865 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.036999 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.029497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6800 % Double Excitation Contribution (+/-): 0.2593 % / 90.0607 % ||T1||/||T2|| : 0.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.166000 | | 2 1 | 1 2 | 16 | | -0.136502 | | 2 1 | 1 3 | 31 | | -0.107871 | | 2 1 | 2 3 | 32 | | 0.067843 | | 2 1 | 3 3 | 33 | | 0.173256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.778332 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.191677 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.451813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.062225 Printed all double excitations greater than 0.190074 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= 0.421779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228815 6.226367 2 0.421893 11.480289 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= 0.421893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228815 6.226367 2 0.421893 11.480289 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 -122.468552744206264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3394 % Double Excitation Contribution (+/-): 0.0577 % / 0.6029 % ||T1||/||T2|| : 12.2625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.930407 | | 2 1 | 2 3 | 32 | | -0.350281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029583 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040189 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.026311 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1104 % Double Excitation Contribution (+/-): 0.0774 % / 0.8121 % ||T1||/||T2|| : 10.5554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.339238 | | 2 1 | 2 3 | 32 | | 0.927453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024195 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020105 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.043586 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.036889 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | 0.029417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018863 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228865 6.227729 Converged root to diff. -0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -122.661580769856187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3426 % Double Excitation Contribution (+/-): 0.0574 % / 0.6000 % ||T1||/||T2|| : 12.2930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.930453 | | 2 1 | 2 3 | 32 | | -0.350219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029449 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040099 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.026269 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016216 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.696181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2801099741 7.6221801269 2 0.5041667245 13.7190744449 3 0.6674047994 18.1610084188 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.610335629751660 @@ 3 2 -122.386278879426129 @@ 3 3 -122.223040804520949 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 : 93.9383 % Double Excitation Contribution : 6.0617 % ||T1||/||T2|| : 3.9366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.966037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.113321 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.135252 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.093378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.193844 Printed all double excitations greater than 0.049241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7077 % Double Excitation Contribution : 5.2923 % ||T1||/||T2|| : 4.2303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.964119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093127 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.095154 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.062475 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.062475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194636 Printed all double excitations greater than 0.046010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.6921 % Double Excitation Contribution : 78.3079 % ||T1||/||T2|| : 0.5263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 33 | | 0.445503 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.638543 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.235575 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.491524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.093150 Printed all double excitations greater than 0.176984 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= 0.667405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280126 7.622608 2 0.504197 13.719891 3 0.667767 18.170874 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= 0.667767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280126 7.622604 2 0.504196 13.719882 3 0.667763 18.170752 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.222682742423700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9453 % Double Excitation Contribution : 6.0547 % ||T1||/||T2|| : 3.9391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.966074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.113185 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.135188 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.093343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.193851 Printed all double excitations greater than 0.049212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7165 % Double Excitation Contribution : 5.2835 % ||T1||/||T2|| : 4.2340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.964164 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.092882 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.095063 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.062461 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.062461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194645 Printed all double excitations greater than 0.045972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.9461 % Double Excitation Contribution : 78.0539 % ||T1||/||T2|| : 0.5303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 33 | | 0.448367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.636717 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.236372 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.490605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.093693 Printed all double excitations greater than 0.176696 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= 0.504196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280209 7.624875 2 0.504352 13.724113 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= 0.504352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280209 7.624874 2 0.504352 13.724110 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 -122.386093842662063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9846 % Double Excitation Contribution : 6.0154 % ||T1||/||T2|| : 3.9527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.966283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.112458 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134816 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.093154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.193891 Printed all double excitations greater than 0.049053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7707 % Double Excitation Contribution : 5.2293 % ||T1||/||T2|| : 4.2571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.964442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.091538 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.094425 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.062376 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.062376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194700 Printed all double excitations greater than 0.045735 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280316 7.627796 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280316 7.627795 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 -122.610129295116081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0300 % Double Excitation Contribution : 5.9700 % ||T1||/||T2|| : 3.9687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.966527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.111610 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134416 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.092929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.193938 Printed all double excitations greater than 0.048867 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.698967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2287369296 6.2242484733 2 0.4217752499 11.4770883757 3 0.6553373181 17.8326355489 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.661708674314411 @@ 3 2 -122.468670353959993 @@ 3 3 -122.235108285816352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3331 % Double Excitation Contribution (+/-): 0.0583 % / 0.6086 % ||T1||/||T2|| : 12.2044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.930343 | | 3 1 | 2 3 | 32 | | -0.350335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029865 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040366 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.026394 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.016333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1015 % Double Excitation Contribution (+/-): 0.0783 % / 0.8202 % ||T1||/||T2|| : 10.5024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.339452 | | 3 1 | 2 3 | 32 | | 0.927314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024391 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020201 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.043889 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.036992 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.029512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5564 % Double Excitation Contribution (+/-): 0.2594 % / 90.1842 % ||T1||/||T2|| : 0.3251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.165562 | | 3 1 | 1 2 | 16 | | -0.135422 | | 3 1 | 1 3 | 31 | | -0.107832 | | 3 1 | 2 3 | 32 | | 0.067813 | | 3 1 | 3 3 | 33 | | 0.171162 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.779581 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.191524 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.451482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.061827 Printed all double excitations greater than 0.190204 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= 0.655337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228738 6.224274 2 0.421779 11.477203 3 0.656021 17.851227 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= 0.656021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228738 6.224274 2 0.421779 11.477202 3 0.656011 17.850963 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 -122.234434751694664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3334 % Double Excitation Contribution (+/-): 0.0583 % / 0.6083 % ||T1||/||T2|| : 12.2072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.930358 | | 3 1 | 2 3 | 32 | | -0.350301 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029818 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040368 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.026388 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.016329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1018 % Double Excitation Contribution (+/-): 0.0783 % / 0.8199 % ||T1||/||T2|| : 10.5041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.339372 | | 3 1 | 2 3 | 32 | | 0.927345 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024384 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020211 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.043865 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.036999 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.029497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6800 % Double Excitation Contribution (+/-): 0.2593 % / 90.0607 % ||T1||/||T2|| : 0.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.166000 | | 3 1 | 1 2 | 16 | | -0.136502 | | 3 1 | 1 3 | 31 | | -0.107871 | | 3 1 | 2 3 | 32 | | 0.067843 | | 3 1 | 3 3 | 33 | | 0.173256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.778332 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.191677 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.451813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.062225 Printed all double excitations greater than 0.190074 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= 0.421779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228815 6.226367 2 0.421893 11.480289 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= 0.421893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228815 6.226367 2 0.421893 11.480289 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 -122.468552744206278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3394 % Double Excitation Contribution (+/-): 0.0577 % / 0.6029 % ||T1||/||T2|| : 12.2625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.930407 | | 3 1 | 2 3 | 32 | | -0.350281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029583 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040189 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.026311 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1104 % Double Excitation Contribution (+/-): 0.0774 % / 0.8121 % ||T1||/||T2|| : 10.5554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.339238 | | 3 1 | 2 3 | 32 | | 0.927453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024195 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020105 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.043586 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.036889 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | 0.029417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018863 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228865 6.227729 Converged root to diff. -0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -122.661580769856187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3426 % Double Excitation Contribution (+/-): 0.0574 % / 0.6000 % ||T1||/||T2|| : 12.2930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.930453 | | 3 1 | 2 3 | 32 | | -0.350219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029449 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.040099 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.026269 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.017209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016216 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.790760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5529094722 15.0454320826 2 0.6657530916 18.1160631634 3 0.7545903429 20.5334477429 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.337536131630742 @@ 4 2 -122.224692512316850 @@ 4 3 -122.135855260935116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.1021 % Double Excitation Contribution : 38.8979 % ||T1||/||T2|| : 1.2533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.779604 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.435151 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.278133 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.278133 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.149147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.156336 Printed all double excitations greater than 0.124736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1318 % Double Excitation Contribution : 67.8682 % ||T1||/||T2|| : 0.6881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.556620 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.675350 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.284953 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.284953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.113370 Printed all double excitations greater than 0.164764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1103 % Double Excitation Contribution : 97.8897 % ||T1||/||T2|| : 0.1468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.101332 | | 3 2 | 1 1 | 19 | | 0.101332 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.684847 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.684847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.029054 Printed all double excitations greater than 0.197878 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= 0.754590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553072 15.049861 2 0.666081 18.124986 3 0.754956 20.543403 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= 0.754956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553071 15.049818 2 0.666078 18.124897 3 0.754953 20.543305 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 -122.135493017873856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.2738 % Double Excitation Contribution : 38.7262 % ||T1||/||T2|| : 1.2579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.780710 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.433749 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.277662 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.277662 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.149195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.156555 Printed all double excitations greater than 0.124461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9995 % Double Excitation Contribution : 68.0005 % ||T1||/||T2|| : 0.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.555384 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.675639 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.285890 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.285890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.113136 Printed all double excitations greater than 0.164925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1159 % Double Excitation Contribution : 97.8841 % ||T1||/||T2|| : 0.1470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.101466 | | 3 2 | 1 1 | 19 | | 0.101466 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.684829 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.684829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.029092 Printed all double excitations greater than 0.197873 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= 0.666078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553450 15.060152 2 0.666848 18.145850 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= 0.666848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553447 15.060066 2 0.666841 18.145675 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.223604301257353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.6751 % Double Excitation Contribution : 38.3249 % ||T1||/||T2|| : 1.2686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.783289 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.430473 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.276550 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.276550 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.149275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.157067 Printed all double excitations greater than 0.123814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6975 % Double Excitation Contribution : 68.3025 % ||T1||/||T2|| : 0.6812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.552529 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.676300 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.288029 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.288029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.112601 Printed all double excitations greater than 0.165291 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.553447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553896 15.072278 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.553896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553894 15.072232 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 -122.336551258862201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.1525 % Double Excitation Contribution : 37.8475 % ||T1||/||T2|| : 1.2815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.786341 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.426578 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.275205 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.275205 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.149329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.157674 Printed all double excitations greater than 0.123041 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.797790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5647459820 15.3675198966 2 0.6035111044 16.4223725368 3 0.7624553841 20.7474663992 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.325699621898522 @@ 4 2 -122.286934499475109 @@ 4 3 -122.127990219794924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0815 % Double Excitation Contribution (+/-): 0.0692 % / 0.8493 % ||T1||/||T2|| : 10.3861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.992965 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.022906 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.022906 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.038374 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.040346 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.034586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7024 % Double Excitation Contribution (+/-): 0.2588 % / 96.0388 % ||T1||/||T2|| : 0.1961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.127195 | | 2 3 | 2 1 | 35 | | 0.045205 | | 3 2 | 1 1 | 19 | | 0.127195 | | 3 2 | 2 1 | 20 | | -0.045205 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.769810 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.407204 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.407204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.038483 Printed all double excitations greater than 0.196263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0013 % Double Excitation Contribution (+/-): 0.2800 % / 87.7186 % ||T1||/||T2|| : 0.3693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.223326 | | 3 2 | 1 1 | 19 | | -0.223326 | | 4 1 | 1 3 | 13 | | -0.126756 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.645815 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.645815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.069286 Printed all double excitations greater than 0.187615 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= 0.762455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564748 15.367571 2 0.603961 16.434627 3 0.762805 20.756983 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= 0.762805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564748 15.367571 2 0.603957 16.434513 3 0.762802 20.756901 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 -122.127643489653593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0819 % Double Excitation Contribution (+/-): 0.0692 % / 0.8489 % ||T1||/||T2|| : 10.3886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.992966 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.022867 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.022867 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.038369 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.040343 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.034585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7163 % Double Excitation Contribution (+/-): 0.2585 % / 96.0252 % ||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 | 34 | | -0.127434 | | 2 3 | 2 1 | 35 | | 0.045297 | | 3 2 | 1 1 | 19 | | 0.127434 | | 3 2 | 2 1 | 20 | | -0.045297 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.769406 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.407504 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.407504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.038556 Printed all double excitations greater than 0.196248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0467 % Double Excitation Contribution (+/-): 0.2794 % / 87.6738 % ||T1||/||T2|| : 0.3701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.223867 | | 3 2 | 1 1 | 19 | | -0.223867 | | 4 1 | 1 3 | 13 | | -0.126587 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.645645 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.645645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.069417 Printed all double excitations greater than 0.187567 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= 0.603957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564814 15.369361 2 0.605835 16.485602 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= 0.605835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564814 15.369360 2 0.605815 16.485055 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.284630974329076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0878 % Double Excitation Contribution (+/-): 0.0687 % / 0.8434 % ||T1||/||T2|| : 10.4225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.992994 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.022781 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.022781 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.038161 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.040248 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.034520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7724 % Double Excitation Contribution (+/-): 0.2573 % / 95.9703 % ||T1||/||T2|| : 0.1980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.128359 | | 2 3 | 2 1 | 35 | | 0.045761 | | 3 2 | 1 1 | 19 | | 0.128359 | | 3 2 | 2 1 | 20 | | -0.045761 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.767542 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.408855 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.408855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.038845 Printed all double excitations greater than 0.196191 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.564814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564815 15.369388 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 -122.325630975336537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0878 % Double Excitation Contribution (+/-): 0.0687 % / 0.8434 % ||T1||/||T2|| : 10.4225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.992994 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.022781 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.022781 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.038161 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.040248 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.034520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019101 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -122.5727740930 Total MP2 energy: -122.8713546440 Total CC2 energy: -122.8728161671 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2896006 | 7.88043 | 63559.983 | 97.61 | | ^1A1 | 2 | 0.3874114 | 10.54200 | 85026.969 | 98.15 | | ^1A1 | 3 | 0.5930182 | 16.13685 | 130152.443 | 96.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2662651 | 7.24544 | 58438.436 | 99.51 | | ^3A1 | 2 | 0.3301627 | 8.98418 | 72462.340 | 99.70 | | ^3A1 | 3 | 0.5662878 | 15.40947 | 124285.802 | 99.66 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2844154 | 7.73934 | 62421.958 | 96.93 | | ^1B1 | 2 | 0.5080157 | 13.82381 | 111496.548 | 97.88 | | ^1B1 | 3 | 0.7272985 | 19.79080 | 159623.558 | 95.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2272879 | 6.18482 | 49883.936 | 99.67 | | ^3B1 | 2 | 0.4222530 | 11.49009 | 92673.810 | 99.60 | | ^3B1 | 3 | 0.7184702 | 19.55057 | 157685.983 | 99.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2844154 | 7.73934 | 62421.958 | 96.93 | | ^1B2 | 2 | 0.5080157 | 13.82381 | 111496.548 | 97.88 | | ^1B2 | 3 | 0.7272985 | 19.79080 | 159623.558 | 95.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2272879 | 6.18482 | 49883.936 | 99.67 | | ^3B2 | 2 | 0.4222530 | 11.49009 | 92673.810 | 99.60 | | ^3B2 | 3 | 0.7184702 | 19.55057 | 157685.983 | 99.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5930178 | 16.13684 | 130152.367 | 95.95 | | ^1A2 | 2 | 0.8945275 | 24.34133 | 196326.086 | 93.62 | | ^1A2 | 3 | 0.8973920 | 24.41928 | 196954.769 | 95.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5662873 | 15.40946 | 124285.692 | 99.66 | | ^3A2 | 2 | 0.8855441 | 24.09688 | 194354.456 | 98.66 | | ^3A2 | 3 | 0.8949756 | 24.35352 | 196424.430 | 97.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.5832155715 2 ^1A1 -122.4854047873 3 ^1A1 -122.2797979992 1 ^3A1 -122.6065510585 2 ^3A1 -122.5426534497 3 ^3A1 -122.3065283827 1 ^1B1 -122.5884007950 2 ^1B1 -122.3648005103 3 ^1B1 -122.1455177156 1 ^3B1 -122.6455282295 2 ^3B1 -122.4505632137 3 ^3B1 -122.1543459589 1 ^1B2 -122.5884007950 2 ^1B2 -122.3648005103 3 ^1B2 -122.1455177156 1 ^3B2 -122.6455282295 2 ^3B2 -122.4505632137 3 ^3B2 -122.1543459589 1 ^1A2 -122.2797983426 2 ^1A2 -121.9782886929 3 ^1A2 -121.9754242002 1 ^3A2 -122.3065288819 2 ^3A2 -121.9872720987 3 ^3A2 -121.9778406040 Total SCF energy: -122.5727740930 Total RSTAR energy: -122.8728161671 Total CCSD energy: -122.8832288428 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2884754 | 7.84981 | 63313.025 | 96.11 | | ^1A1 | 2 | 0.3829589 | 10.42084 | 84049.752 | 96.27 | | ^1A1 | 3 | 0.5649865 | 15.37406 | 124000.199 | 79.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2670474 | 7.26673 | 58610.122 | 99.22 | | ^3A1 | 2 | 0.3317721 | 9.02798 | 72815.568 | 99.45 | | ^3A1 | 3 | 0.5649035 | 15.37181 | 123981.997 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2809848 | 7.64599 | 61669.035 | 94.62 | | ^1B1 | 2 | 0.5055468 | 13.75663 | 110954.702 | 95.61 | | ^1B1 | 3 | 0.6961808 | 18.94404 | 152794.022 | 59.54 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2284773 | 6.21718 | 50144.965 | 99.41 | | ^3B1 | 2 | 0.4218960 | 11.48037 | 92595.475 | 99.22 | | ^3B1 | 3 | 0.6989672 | 19.01987 | 153405.576 | 41.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2809848 | 7.64599 | 61669.035 | 94.62 | | ^1B2 | 2 | 0.5055468 | 13.75663 | 110954.702 | 95.61 | | ^1B2 | 3 | 0.6961808 | 18.94404 | 152794.022 | 59.54 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2284773 | 6.21718 | 50144.965 | 99.41 | | ^3B2 | 2 | 0.4218960 | 11.48037 | 92595.475 | 99.22 | | ^3B2 | 3 | 0.6989672 | 19.01987 | 153405.576 | 41.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5649868 | 15.37407 | 124000.264 | 74.57 | | ^1A2 | 2 | 0.6962132 | 18.94492 | 152801.127 | 21.62 | | ^1A2 | 3 | 0.7907600 | 21.51767 | 173551.748 | 3.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5649038 | 15.37181 | 123982.044 | 99.21 | | ^3A2 | 2 | 0.6448552 | 17.54740 | 141529.365 | 5.32 | | ^3A2 | 3 | 0.7977905 | 21.70898 | 175094.769 | 19.74 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.5947534729 2 ^1A1 -122.5002699902 3 ^1A1 -122.3182423586 1 ^3A1 -122.6161814737 2 ^3A1 -122.5514567007 3 ^3A1 -122.3183252937 1 ^1B1 -122.6022440431 2 ^1B1 -122.3776820176 3 ^1B1 -122.1870480493 1 ^3B1 -122.6547515689 2 ^3B1 -122.4613328124 3 ^3B1 -122.1842616030 1 ^1B2 -122.6022440431 2 ^1B2 -122.3776820176 3 ^1B2 -122.1870480493 1 ^3B2 -122.6547515689 2 ^3B2 -122.4613328124 3 ^3B2 -122.1842616030 1 ^1A2 -122.3182420637 2 ^1A2 -122.1870156754 3 ^1A2 -122.0924688858 1 ^3A2 -122.3183250813 2 ^3A2 -122.2383736011 3 ^3A2 -122.0854383684 Total SCF energy: -122.5727740930 Total RSTAR energy: -122.8832288428 Total CC3 energy: -122.8904456039 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2876927 | 7.82852 | 63141.255 | 95.53 | | ^1A1 | 2 | 0.3819165 | 10.39248 | 83820.984 | 95.96 | | ^1A1 | 3 | 0.5538946 | 15.07224 | 121565.815 | 69.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2667632 | 7.25900 | 58547.762 | 99.12 | | ^3A1 | 2 | 0.3324162 | 9.04551 | 72956.927 | 99.39 | | ^3A1 | 3 | 0.5648292 | 15.36979 | 123965.689 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2803163 | 7.62779 | 61522.318 | 94.03 | | ^1B1 | 2 | 0.5043518 | 13.72411 | 110692.416 | 94.77 | | ^1B1 | 3 | 0.6677629 | 18.17075 | 146557.007 | 21.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2288648 | 6.22773 | 50230.025 | 99.34 | | ^3B1 | 2 | 0.4218929 | 11.48029 | 92594.779 | 99.11 | | ^3B1 | 3 | 0.6560109 | 17.85096 | 143977.739 | 9.68 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2803163 | 7.62779 | 61522.318 | 94.03 | | ^1B2 | 2 | 0.5043518 | 13.72411 | 110692.416 | 94.77 | | ^1B2 | 3 | 0.6677629 | 18.17075 | 146557.007 | 21.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2288648 | 6.22773 | 50230.025 | 99.34 | | ^3B2 | 2 | 0.4218929 | 11.48029 | 92594.779 | 99.11 | | ^3B2 | 3 | 0.6560109 | 17.85096 | 143977.739 | 9.68 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5538943 | 15.07223 | 121565.756 | 62.15 | | ^1A2 | 2 | 0.6668413 | 18.14567 | 146354.748 | 31.70 | | ^1A2 | 3 | 0.7549526 | 20.54330 | 165692.939 | 2.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5648146 | 15.36939 | 123962.481 | 99.09 | | ^3A2 | 2 | 0.6058146 | 16.48505 | 132960.941 | 3.77 | | ^3A2 | 3 | 0.7628021 | 20.75690 | 167415.711 | 12.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.6027528751 2 ^1A1 -122.5085290959 3 ^1A1 -122.3365509915 1 ^3A1 -122.6236823708 2 ^3A1 -122.5580293828 3 ^3A1 -122.3256163607 1 ^1B1 -122.6101292951 2 ^1B1 -122.3860938427 3 ^1B1 -122.2226827424 1 ^3B1 -122.6615807699 2 ^3B1 -122.4685527442 3 ^3B1 -122.2344347517 1 ^1B2 -122.6101292951 2 ^1B2 -122.3860938427 3 ^1B2 -122.2226827424 1 ^3B2 -122.6615807699 2 ^3B2 -122.4685527442 3 ^3B2 -122.2344347517 1 ^1A2 -122.3365512589 2 ^1A2 -122.2236043013 3 ^1A2 -122.1354930179 1 ^3A2 -122.3256309753 2 ^3A2 -122.2846309743 3 ^3A2 -122.1276434897 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11254.191 1196.637 Date and time (Linux) : Wed Oct 9 16:24:47 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 7 minutes 35 seconds Total wall time used in DALTON: 19 minutes 57 seconds Date and time (Linux) : Wed Oct 9 16:24:47 2019 Host name : nazare020.cluster