************************************************************************ *************** 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 16:41:51 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.800 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" 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-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.75515130 Isotope 1 3 : 0.00000000 0.00000000 -2.04484870 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 --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 12.0000 54 30 ---------------------------------------------------------------------- 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0448487008 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7551512992 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.248934 0.000000 1.000000 0.000000 IC 11.248934 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44926.84 MHz ( 1.498598 cm-1) @ Nuclear repulsion energy : 9.642857142857 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 Li px 4 18 Li px 7 19 Li dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 Li py 5 24 Li py 8 25 Li dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 Li dxy 11 30 F dxy 26 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 0.66181559 1.68216733 5.61110625 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 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 -26.383141 -2.508778 -1.594290 -0.715032 -0.181391 -0.106568 Huckel EWMO eigenvalues for symmetry : 2 -0.736844 -0.123156 Huckel EWMO eigenvalues for symmetry : 3 -0.736844 -0.123156 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:41:51 2019 Host name : nazare065.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 12 @ 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -106.853252791 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.976074 @ MULPOP Li 0.72; F -0.72; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.921088042 7.53D-01 -6.78D-02 4 1 1 0 Virial theorem: -V/T = 2.011714 @ MULPOP Li 0.54; F -0.54; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.940654778 8.13D-02 -1.96D-02 4 1 1 0 Virial theorem: -V/T = 2.000389 @ MULPOP Li 0.60; F -0.60; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.941423887 1.71D-02 -7.69D-04 4 1 1 0 Virial theorem: -V/T = 1.999355 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.941493202 2.91D-03 -6.93D-05 4 1 1 0 Virial theorem: -V/T = 1.999410 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 6 -106.941495494 4.80D-04 -2.29D-06 4 1 1 0 Virial theorem: -V/T = 1.999425 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 7 -106.941495551 1.30D-04 -5.65D-08 4 1 1 0 Virial theorem: -V/T = 1.999428 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 8 -106.941495553 1.82D-05 -2.65D-09 4 1 1 0 Virial theorem: -V/T = 1.999427 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 9 -106.941495553 3.02D-06 -4.19D-11 4 1 1 0 Virial theorem: -V/T = 1.999427 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 10 -106.941495553 3.63D-07 -7.11D-13 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.941495553337 3.63D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.11934853 -2.43674894 -1.38466516 -0.50060309 -0.00023745 0.08625925 0.15471436 0.30019343 0.36821324 0.53072044 0.77390772 1.70246729 2.44964747 4.14723498 4.15171833 8.39652100 2 B1 -0.47551868 0.05070978 0.19792508 0.44286539 1.80653952 4.14520516 3 B2 -0.47551868 0.05070978 0.19792508 0.44286539 1.80653952 4.14520516 4 A2 0.36821324 4.15171833 E(LUMO) : -0.00023745 au (symmetry 1) - E(HOMO) : -0.47551868 au (symmetry 3) ------------------------------------------ gap : 0.47528123 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.031 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.941495553337 @ Nuclear repulsion: 9.642857142857 @ Electronic energy: -116.584352696194 @ Final gradient norm: 0.000000363397 Date and time (Linux) : Wed Oct 9 16:41:51 2019 Host name : nazare065.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 Li :s 0.0005 1.0008 -0.0860 -0.1157 -0.1520 -0.1220 -0.4256 2 Li :s 0.0012 0.0137 0.0258 0.0664 -0.0804 -0.1002 -1.3025 3 Li :s -0.0002 -0.0034 0.0009 -0.0566 0.8900 0.4558 1.5683 4 Li :pz 0.0008 -0.0062 0.0399 0.0641 -0.1815 -0.4500 0.6740 5 Li :pz -0.0002 0.0028 -0.0052 -0.0558 -0.4265 1.0843 -0.3006 6 Li :dxx -0.0002 -0.0030 -0.0021 0.0117 -0.0032 0.0730 -0.0445 7 Li :dyy -0.0002 -0.0030 -0.0021 0.0117 -0.0032 0.0730 -0.0445 8 Li :dzz 0.0001 -0.0038 0.0070 -0.0144 0.0250 -0.0564 -0.1758 9 F :s 1.0006 -0.0008 -0.0102 -0.0070 0.0014 -0.0109 0.0018 10 F :s 0.0036 0.0309 0.9410 -0.0914 -0.0231 -0.1161 -0.0312 11 F :s -0.0022 -0.0020 0.0340 0.0281 -0.0249 0.0838 -0.0095 12 F :pz -0.0005 -0.0198 -0.0400 -0.9228 0.0222 -0.0253 -0.0394 13 F :pz 0.0006 0.0063 -0.0133 -0.0790 0.0114 -0.0850 0.0289 Orbital 8 9 10 11 12 13 14 1 Li :s 0.2838 0.0000 -0.3379 -1.1392 0.4700 0.6137 -0.1317 2 Li :s 0.7765 0.0000 -0.8315 -4.4672 0.9442 1.5126 -0.3927 3 Li :s -0.7723 0.0000 0.4544 -0.2144 -0.1969 -0.2481 -0.0341 4 Li :pz 0.7799 0.0000 -1.3473 -0.3346 0.0999 1.1003 -0.0491 5 Li :pz -0.4806 0.0000 0.4135 0.1661 -0.1492 -0.2936 0.0318 6 Li :dxx 0.2649 -0.4999 0.2519 1.1848 -0.1171 -0.3098 0.1040 7 Li :dyy 0.2649 0.4999 0.2519 1.1848 -0.1171 -0.3098 0.1040 8 Li :dzz -0.2836 0.0000 -0.7489 1.1097 -0.2914 0.1803 0.1142 9 F :s -0.0028 0.0000 -0.0737 -0.0140 -0.0215 0.7537 -0.0169 10 F :s -0.1326 0.0000 0.1273 0.0527 -0.1019 3.0539 -0.0804 11 F :s -0.0272 -0.0000 1.3536 0.2627 0.1512 -4.8518 0.0920 12 F :pz 0.1959 -0.0000 0.0287 -0.0872 -1.3887 -0.1133 0.0460 13 F :pz 0.1124 0.0000 -0.1878 -0.3697 1.8434 0.3842 -0.0934 14 F :dxx 0.0019 -0.0034 -0.0287 -0.0039 -0.0101 0.1511 -0.2868 15 F :dyy 0.0019 0.0034 -0.0287 -0.0039 -0.0101 0.1511 -0.2868 16 F :dzz -0.0023 -0.0000 -0.0226 -0.0056 -0.0001 0.1549 0.5826 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1388 0.0439 -1.2339 0.4987 -0.3879 0.0853 2 Li :px 0.0137 -1.0208 0.7692 -0.1589 0.0892 -0.0397 3 Li :dxz -0.0644 0.1011 0.2817 1.1008 -0.4213 0.0684 4 F :px -0.9047 0.1019 0.1534 -0.2898 -1.3956 0.0553 5 F :px -0.0449 0.0028 0.0251 -0.3311 1.9622 -0.1036 6 F :dxz 0.0091 -0.0002 0.0042 -0.0028 0.0187 1.0017 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1388 0.0439 -1.2339 0.4987 -0.3879 0.0853 2 Li :py 0.0137 -1.0208 0.7692 -0.1589 0.0892 -0.0397 3 Li :dyz -0.0644 0.1011 0.2817 1.1008 -0.4213 0.0684 4 F :py -0.9047 0.1019 0.1534 -0.2898 -1.3956 0.0553 5 F :py -0.0449 0.0028 0.0251 -0.3311 1.9622 -0.1036 6 F :dyz 0.0091 -0.0002 0.0042 -0.0028 0.0187 1.0017 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9997 -0.0456 2 F :dxy -0.0069 1.0007 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 16:41:51 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -107.1553187242930250 Iter. 1: Coupled cluster CC2 energy : -107.1550751096367406 Iter. 2: Coupled cluster CC2 energy : -107.1581446261068891 Iter. 3: Coupled cluster CC2 energy : -107.1593791275773242 Iter. 4: Coupled cluster CC2 energy : -107.1594369311117418 Iter. 5: Coupled cluster CC2 energy : -107.1594286793374096 Iter. 6: Coupled cluster CC2 energy : -107.1594405886616386 Iter. 7: Coupled cluster CC2 energy : -107.1594448780737281 Iter. 8: Coupled cluster CC2 energy : -107.1594435736770379 Iter. 9: Coupled cluster CC2 energy : -107.1594433791763521 Iter. 10: Coupled cluster CC2 energy : -107.1594433933717028 Iter. 11: Coupled cluster CC2 energy : -107.1594432447435281 Iter. 12: Coupled cluster CC2 energy : -107.1594431942684906 Iter. 13: Coupled cluster CC2 energy : -107.1594432209276988 Iter. 14: Coupled cluster CC2 energy : -107.1594432236263827 CC2 energy converged to within 0.10D-07 is -107.159443223626 Final 2-norm of the CC vector function: 4.41454626D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9414955533 Total MP2 energy: -107.1553187243 Total CC2 energy: -107.1594432236 +--------------------------------------------+ ! 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: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2044782011 5.5641348927 2 0.2690900536 7.3223128346 3 0.2765817660 7.5261727002 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.954965022526082 @@ 1 2 -106.890353170061317 @@ 1 3 -106.882861457621132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0995 % Double Excitation Contribution : 7.9005 % ||T1||/||T2|| : 3.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.893565 | | 1 1 | 2 4 | 38 | | 0.290676 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.092502 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.076275 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.070929 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.080110 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.092562 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.059109 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.070929 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.080110 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.092562 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.059109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.191937 Printed all double excitations greater than 0.056216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0308 % Double Excitation Contribution : 6.9692 % ||T1||/||T2|| : 3.6536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.644330 | | 2 2 | 2 1 | 50 | | 0.212167 | | 3 3 | 1 1 | 54 | | -0.644330 | | 3 3 | 2 1 | 55 | | -0.212167 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.057782 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.075901 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.073869 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062549 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062549 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.057782 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.075901 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.073869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.192905 Printed all double excitations greater than 0.052799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5661 % Double Excitation Contribution : 8.4339 % ||T1||/||T2|| : 3.2950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.658452 | | 3 3 | 1 1 | 54 | | 0.658452 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.060106 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.073953 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.074180 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.102899 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.062876 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.063442 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.062876 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.063442 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.060106 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.073953 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.074180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.191380 Printed all double excitations greater than 0.058082 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2034761325 5.5368672196 2 0.2630201113 7.1571413035 3 0.2674514877 7.2777251892 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.955967091104114 @@ 1 2 -106.896423112326502 @@ 1 3 -106.891991735932251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7956 % Double Excitation Contribution (+/-): 1.1984 % / 2.0059 % ||T1||/||T2|| : 5.4961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.910701 | | 1 1 | 2 4 | 38 | | 0.305423 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.044493 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.039061 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.035894 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.036145 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.040575 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043297 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.047094 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.035894 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.036145 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.040575 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043297 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.047094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.035802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6440 % Double Excitation Contribution (+/-): 1.0299 % / 1.3260 % ||T1||/||T2|| : 6.4378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.643882 | | 2 2 | 2 1 | 50 | | 0.245907 | | 3 3 | 1 1 | 54 | | 0.643882 | | 3 3 | 2 1 | 55 | | 0.245907 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.035041 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.044543 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.035041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197630 Printed all double excitations greater than 0.030698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4786 % Double Excitation Contribution (+/-): 0.7090 % / 1.8124 % ||T1||/||T2|| : 6.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | -0.653839 | | 2 2 | 2 1 | 50 | | -0.228369 | | 3 3 | 1 1 | 54 | | 0.653839 | | 3 3 | 2 1 | 55 | | 0.228369 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036260 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.049897 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.032925 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.032122 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.032925 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.032122 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.031758 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2007389474 5.4623846243 2 0.2741449046 7.4598623271 3 0.2916352299 7.9357982909 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.958704276202283 @@ 2 2 -106.885298319071268 @@ 2 3 -106.867807993692182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0432 % Double Excitation Contribution : 7.9568 % ||T1||/||T2|| : 3.4012 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 | 21 | | 0.892286 | | 1 2 | 2 1 | 22 | | 0.294135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.076092 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.065128 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.083447 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.094402 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.101828 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.062574 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.069738 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.079124 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.088849 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.056484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.191878 Printed all double excitations greater than 0.056415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3524 % Double Excitation Contribution : 7.6476 % ||T1||/||T2|| : 3.4751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.907702 | | 2 1 | 2 4 | 17 | | 0.300520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.077997 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.077800 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.094177 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059637 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070886 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.074933 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.092427 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059624 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.088924 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.076584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.192200 Printed all double excitations greater than 0.055309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7813 % Double Excitation Contribution : 7.2187 % ||T1||/||T2|| : 3.5851 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 | 21 | | -0.258170 | | 1 2 | 2 1 | 22 | | 0.882220 | | 1 2 | 3 1 | 23 | | 0.242101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.064591 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.076749 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.076407 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.099701 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.062783 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.064359 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.065353 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.083785 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.056794 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.067490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.192646 Printed all double excitations greater than 0.053735 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2002868395 5.4500821416 2 0.2729764059 7.4280658620 3 0.2880744273 7.8389039233 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.959156384134161 @@ 2 2 -106.886466817695691 @@ 2 3 -106.871368796290398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1532 % Double Excitation Contribution (+/-): 0.8940 % / 1.9528 % ||T1||/||T2|| : 5.8419 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 | 21 | | 0.910277 | | 1 2 | 2 1 | 22 | | 0.317339 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.038625 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.038296 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.043559 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.035462 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.051585 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.035494 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.035285 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.040287 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.041869 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.045284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0797 % Double Excitation Contribution (+/-): 1.0135 % / 1.9068 % ||T1||/||T2|| : 5.7656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.924355 | | 2 1 | 2 4 | 17 | | 0.321615 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.037984 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043649 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047448 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.035984 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.035290 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.038065 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043108 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046956 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.044730 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.039160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197058 Printed all double excitations greater than 0.034178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3949 % Double Excitation Contribution (+/-): 0.8125 % / 1.7926 % ||T1||/||T2|| : 6.1144 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 | 21 | | -0.280956 | | 1 2 | 2 1 | 22 | | 0.888897 | | 1 2 | 3 1 | 23 | | 0.258856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | -0.032425 | | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.035535 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.037946 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.046561 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.032633 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.037089 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.041969 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.033988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.032281 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2007389474 5.4623846243 2 0.2741449046 7.4598623271 3 0.2916352299 7.9357982909 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.958704276202283 @@ 3 2 -106.885298319071268 @@ 3 3 -106.867807993692182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0432 % Double Excitation Contribution : 7.9568 % ||T1||/||T2|| : 3.4012 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 | 23 | | 0.892286 | | 1 3 | 2 1 | 24 | | 0.294135 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.088849 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.056484 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.083447 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.094402 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.101828 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.062574 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.076092 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.065128 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.069738 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.079124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.191878 Printed all double excitations greater than 0.056415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3524 % Double Excitation Contribution : 7.6476 % ||T1||/||T2|| : 3.4751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.907702 | | 3 1 | 2 4 | 17 | | 0.300520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070886 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.074933 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.092427 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059624 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.077997 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.077800 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.094177 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059637 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.088924 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.076584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.192200 Printed all double excitations greater than 0.055309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7813 % Double Excitation Contribution : 7.2187 % ||T1||/||T2|| : 3.5851 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 | 23 | | -0.258170 | | 1 3 | 2 1 | 24 | | 0.882220 | | 1 3 | 3 1 | 25 | | 0.242101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.067490 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.064591 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.064359 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.065353 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.083785 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.056794 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.076749 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.076407 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.099701 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.062783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.192646 Printed all double excitations greater than 0.053735 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2002868395 5.4500821416 2 0.2729764059 7.4280658620 3 0.2880744273 7.8389039233 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.959156384134161 @@ 3 2 -106.886466817695691 @@ 3 3 -106.871368796290383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1532 % Double Excitation Contribution (+/-): 0.8940 % / 1.9528 % ||T1||/||T2|| : 5.8419 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 | 23 | | 0.910277 | | 1 3 | 2 1 | 24 | | 0.317339 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.045284 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.038296 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.043559 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.051585 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.038625 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.035494 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.040287 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.035462 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.035285 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.041869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0797 % Double Excitation Contribution (+/-): 1.0135 % / 1.9068 % ||T1||/||T2|| : 5.7656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.924355 | | 3 1 | 2 4 | 17 | | 0.321615 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.035984 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.038065 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046956 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.037984 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043649 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047448 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.044730 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.039160 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.035290 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197058 Printed all double excitations greater than 0.034178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3949 % Double Excitation Contribution (+/-): 0.8125 % / 1.7926 % ||T1||/||T2|| : 6.1144 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 | 23 | | -0.280956 | | 1 3 | 2 1 | 24 | | 0.888897 | | 1 3 | 3 1 | 25 | | 0.258856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.033988 | | 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | -0.032425 | | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.032633 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.041969 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.035535 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.037946 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.046561 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.037089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.032281 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2690909378 7.3223368967 2 0.2706262961 7.3641161215 3 0.3694920517 10.0543901803 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.890352285797590 @@ 4 2 -106.888816927490623 @@ 4 3 -106.789951171965598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3077 % Double Excitation Contribution : 7.6923 % ||T1||/||T2|| : 3.4641 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 | 14 | | 0.641828 | | 2 3 | 2 1 | 15 | | 0.211343 | | 3 2 | 1 1 | 9 | | 0.641814 | | 3 2 | 2 1 | 10 | | 0.211338 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.060437 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.061337 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.072087 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063812 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063811 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.060438 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.061338 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.072088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192154 Printed all double excitations greater than 0.055470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6625 % Double Excitation Contribution : 7.3375 % ||T1||/||T2|| : 3.5537 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 | 14 | | -0.643633 | | 2 3 | 2 1 | 15 | | -0.209859 | | 3 2 | 1 1 | 9 | | 0.643686 | | 3 2 | 2 1 | 10 | | 0.209877 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.059636 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071858 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.064025 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.064030 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.059631 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192523 Printed all double excitations greater than 0.054176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4492 % Double Excitation Contribution : 7.5508 % ||T1||/||T2|| : 3.4991 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 | 14 | | -0.209424 | | 2 3 | 2 1 | 15 | | 0.642631 | | 3 2 | 1 1 | 9 | | -0.209405 | | 3 2 | 2 1 | 10 | | 0.642570 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.060413 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.062064 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.065603 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.069620 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.060417 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.062071 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.065607 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.069627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192301 Printed all double excitations greater than 0.054957 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2674517319 7.2777318331 2 0.2700715042 7.3490194651 3 0.3679416582 10.0122018278 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.891991491774007 @@ 4 2 -106.889371719421320 @@ 4 3 -106.791501565438878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4786 % Double Excitation Contribution (+/-): 0.7090 % / 1.8123 % ||T1||/||T2|| : 6.2178 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 | 14 | | 0.653833 | | 2 3 | 2 1 | 15 | | 0.228361 | | 3 2 | 1 1 | 9 | | 0.653848 | | 3 2 | 2 1 | 10 | | 0.228367 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036299 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032090 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032090 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.031758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3238 % Double Excitation Contribution (+/-): 0.7377 % / 1.9384 % ||T1||/||T2|| : 6.0305 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 | 14 | | 0.658922 | | 2 3 | 2 1 | 15 | | 0.216969 | | 3 2 | 1 1 | 9 | | -0.658849 | | 3 2 | 2 1 | 10 | | -0.216946 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.037005 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197306 Printed all double excitations greater than 0.032718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3260 % Double Excitation Contribution (+/-): 0.8049 % / 1.8690 % ||T1||/||T2|| : 6.0331 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 | 14 | | -0.227264 | | 2 3 | 2 1 | 15 | | 0.652878 | | 3 2 | 1 1 | 9 | | -0.227296 | | 3 2 | 2 1 | 10 | | 0.652985 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.034734 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.034728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197308 Printed all double excitations greater than 0.032705 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.1594432236263827 Iter. 1: Coupled cluster CCSD energy : -107.1516617109044773 Iter. 2: Coupled cluster CCSD energy : -107.1538900685956150 Iter. 3: Coupled cluster CCSD energy : -107.1552371917661333 Iter. 4: Coupled cluster CCSD energy : -107.1551331398718645 Iter. 5: Coupled cluster CCSD energy : -107.1550896277275342 Iter. 6: Coupled cluster CCSD energy : -107.1550633717944265 Iter. 7: Coupled cluster CCSD energy : -107.1550519868304860 Iter. 8: Coupled cluster CCSD energy : -107.1550489618557123 Iter. 9: Coupled cluster CCSD energy : -107.1550495839756252 Iter. 10: Coupled cluster CCSD energy : -107.1550497193250777 Iter. 11: Coupled cluster CCSD energy : -107.1550498339491924 Iter. 12: Coupled cluster CCSD energy : -107.1550498337090289 CCSD energy converged to within 0.10D-07 is -107.155049833709 Final 2-norm of the CC vector function: 1.72350832D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9414955533 Total RSTAR energy: -107.1594432236 Total CCSD energy: -107.1550498337 +--------------------------------------------+ ! 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: 3130 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 0.2448833159 6.6636139953 2 0.2966178178 8.0713814047 3 0.3158619902 8.5950419719 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.910166517818595 @@ 1 2 -106.858432015872864 @@ 1 3 -106.839187843536706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4732 % Double Excitation Contribution : 4.5268 % ||T1||/||T2|| : 4.5925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.889693 | | 1 1 | 2 4 | 38 | | 0.342844 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.061106 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070348 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.049137 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.066598 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050331 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.049137 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.066598 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195421 Printed all double excitations greater than 0.042552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4244 % Double Excitation Contribution : 4.5756 % ||T1||/||T2|| : 4.5667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.633359 | | 2 2 | 2 1 | 50 | | 0.257856 | | 3 3 | 1 1 | 54 | | -0.633359 | | 3 3 | 2 1 | 55 | | -0.257856 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.056732 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.064782 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.044584 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.042934 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.042934 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.056732 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.064782 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.044584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195371 Printed all double excitations greater than 0.042781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2093 % Double Excitation Contribution : 4.7907 % ||T1||/||T2|| : 4.4580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.662544 | | 3 3 | 1 1 | 54 | | 0.662544 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.051689 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.062373 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.046232 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.056691 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.047580 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.047580 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.051689 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.062373 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.046232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.043775 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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 0.2424635193 6.5977679808 2 0.2865617629 7.7977422308 3 0.2929982161 7.9728870300 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.912586314400471 @@ 1 2 -106.868488070785745 @@ 1 3 -106.862051617651801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3778 % Double Excitation Contribution (+/-): 0.5005 % / 1.1217 % ||T1||/||T2|| : 7.7875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.891785 | | 1 1 | 2 4 | 38 | | 0.356275 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.028289 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.035176 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.027761 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.033486 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.027761 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.033486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6820 % Double Excitation Contribution (+/-): 0.5109 % / 0.8071 % ||T1||/||T2|| : 8.6530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.618632 | | 2 2 | 2 1 | 50 | | 0.293788 | | 3 3 | 1 1 | 54 | | 0.618632 | | 3 3 | 2 1 | 55 | | 0.293788 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025749 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.023462 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5769 % Double Excitation Contribution (+/-): 0.3060 % / 1.1171 % ||T1||/||T2|| : 8.3229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | -0.634304 | | 2 2 | 2 1 | 50 | | -0.276848 | | 3 3 | 1 1 | 54 | | 0.634304 | | 3 3 | 2 1 | 55 | | 0.276848 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.027049 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.027797 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.025583 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.025583 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.027049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023859 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.2333460871 6.3496700304 2 0.3093894662 8.4189156344 3 0.3204580916 8.7201082536 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.921703746594432 @@ 2 2 -106.845660367542109 @@ 2 3 -106.834591742114938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1731 % Double Excitation Contribution : 4.8269 % ||T1||/||T2|| : 4.4404 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 | 21 | | 0.891192 | | 1 2 | 2 1 | 22 | | 0.335531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.048521 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.052634 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.048889 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.063429 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.084628 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.063221 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.050076 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.066207 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.048541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195113 Printed all double excitations greater than 0.043940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4821 % Double Excitation Contribution : 4.5179 % ||T1||/||T2|| : 4.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.891169 | | 2 1 | 2 4 | 17 | | 0.375885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.043724 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.050050 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.068209 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050429 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.046832 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.065714 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.049749 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.057857 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195430 Printed all double excitations greater than 0.042511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4430 % Double Excitation Contribution : 4.5570 % ||T1||/||T2|| : 4.5765 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 | 21 | | -0.295037 | | 1 2 | 2 1 | 22 | | 0.866816 | | 1 2 | 3 1 | 23 | | 0.292621 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.051679 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.046656 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.055071 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.081935 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.062882 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.042731 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.061545 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.048357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195390 Printed all double excitations greater than 0.042694 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.2308004504 6.2803997315 2 0.3068442358 8.3496563920 3 0.3157976127 8.5932901720 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.924249383313366 @@ 2 2 -106.848205597944641 @@ 2 3 -106.839252221001004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4351 % Double Excitation Contribution (+/-): 0.3863 % / 1.1786 % ||T1||/||T2|| : 7.9311 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 | 21 | | 0.893026 | | 1 2 | 2 1 | 22 | | 0.366442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | -0.026425 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.029765 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.041565 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.031512 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.025407 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.027563 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.033411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4793 % Double Excitation Contribution (+/-): 0.4280 % / 1.0927 % ||T1||/||T2|| : 8.0472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.893434 | | 2 1 | 2 4 | 17 | | 0.400067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.025963 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033352 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025023 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027573 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033112 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.024981 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.028615 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.034839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5296 % Double Excitation Contribution (+/-): 0.3561 % / 1.1143 % ||T1||/||T2|| : 8.1860 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 | 21 | | -0.331403 | | 1 2 | 2 1 | 22 | | 0.856774 | | 1 2 | 3 1 | 23 | | 0.308722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | -0.025614 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.026827 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.037811 | | 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.030655 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.030782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024252 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.2333460871 6.3496700304 2 0.3093894662 8.4189156344 3 0.3204580916 8.7201082536 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.921703746594432 @@ 3 2 -106.845660367542109 @@ 3 3 -106.834591742114938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1731 % Double Excitation Contribution : 4.8269 % ||T1||/||T2|| : 4.4404 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 | 23 | | 0.891192 | | 1 3 | 2 1 | 24 | | 0.335531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.066207 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.048541 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.048889 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.063429 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.084628 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.063221 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.048521 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.052634 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.050076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195113 Printed all double excitations greater than 0.043940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4821 % Double Excitation Contribution : 4.5179 % ||T1||/||T2|| : 4.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.891169 | | 3 1 | 2 4 | 17 | | 0.375885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.046832 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.065714 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.049749 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.043724 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.050050 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.068209 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050429 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.057857 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195430 Printed all double excitations greater than 0.042511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4430 % Double Excitation Contribution : 4.5570 % ||T1||/||T2|| : 4.5765 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 | 23 | | -0.295037 | | 1 3 | 2 1 | 24 | | 0.866816 | | 1 3 | 3 1 | 25 | | 0.292621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.051679 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.042731 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.061545 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.048357 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.046656 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.055071 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.081935 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.062882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195390 Printed all double excitations greater than 0.042694 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.2308004504 6.2803997315 2 0.3068442358 8.3496563920 3 0.3157976127 8.5932901720 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.924249383313352 @@ 3 2 -106.848205597944641 @@ 3 3 -106.839252221001004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4351 % Double Excitation Contribution (+/-): 0.3863 % / 1.1786 % ||T1||/||T2|| : 7.9311 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 | 23 | | 0.893026 | | 1 3 | 2 1 | 24 | | 0.366442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.033411 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.029765 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.041565 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.031512 | | 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | -0.026425 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.025407 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.027563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4793 % Double Excitation Contribution (+/-): 0.4280 % / 1.0927 % ||T1||/||T2|| : 8.0472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.893434 | | 3 1 | 2 4 | 17 | | 0.400067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033112 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.024981 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.025963 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033352 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025023 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.028615 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.034839 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5296 % Double Excitation Contribution (+/-): 0.3561 % / 1.1143 % ||T1||/||T2|| : 8.1860 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 | 23 | | -0.331403 | | 1 3 | 2 1 | 24 | | 0.856774 | | 1 3 | 3 1 | 25 | | 0.308722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | -0.025614 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.030782 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.026827 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.037811 | | 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.030655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024252 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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 0.2966179529 8.0713850800 2 0.2980004932 8.1090059141 3 0.3985182990 10.8442345498 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.858431880806393 @@ 4 2 -106.857049340551612 @@ 4 3 -106.756531534670060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0995 % Double Excitation Contribution : 4.9005 % ||T1||/||T2|| : 4.4052 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 | 14 | | 0.632283 | | 2 3 | 2 1 | 15 | | 0.257409 | | 3 2 | 1 1 | 9 | | 0.632284 | | 3 2 | 2 1 | 10 | | 0.257410 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.059419 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.048116 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.048116 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.059419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195038 Printed all double excitations greater than 0.044274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3872 % Double Excitation Contribution : 4.6128 % ||T1||/||T2|| : 4.5474 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 | 14 | | -0.633521 | | 2 3 | 2 1 | 15 | | -0.257141 | | 3 2 | 1 1 | 9 | | 0.633520 | | 3 2 | 2 1 | 10 | | 0.257140 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | -0.044088 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.058604 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.044088 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.047903 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.047903 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.058604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195333 Printed all double excitations greater than 0.042955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2016 % Double Excitation Contribution : 4.7984 % ||T1||/||T2|| : 4.4542 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 | 14 | | -0.269689 | | 2 3 | 2 1 | 15 | | 0.628603 | | 3 2 | 1 1 | 9 | | -0.269682 | | 3 2 | 2 1 | 10 | | 0.628586 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.048539 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.047146 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.059397 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.048540 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.047147 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.059398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195143 Printed all double excitations greater than 0.043811 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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 0.2929931977 7.9727504748 2 0.2973818838 8.0921726968 3 0.3963346729 10.7848150589 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.862056635961366 @@ 4 2 -106.857667949923894 @@ 4 3 -106.758715160850500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5769 % Double Excitation Contribution (+/-): 0.3060 % / 1.1171 % ||T1||/||T2|| : 8.3227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.634303 | | 2 3 | 2 1 | 15 | | 0.276844 | | 3 2 | 1 1 | 9 | | 0.634304 | | 3 2 | 2 1 | 10 | | 0.276844 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029244 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4897 % Double Excitation Contribution (+/-): 0.3189 % / 1.1913 % ||T1||/||T2|| : 8.0755 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 | 14 | | 0.642658 | | 2 3 | 2 1 | 15 | | 0.263129 | | 3 2 | 1 1 | 9 | | -0.642661 | | 3 2 | 2 1 | 10 | | -0.263130 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.030087 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.030087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4780 % Double Excitation Contribution (+/-): 0.3570 % / 1.1649 % ||T1||/||T2|| : 8.0439 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 | 14 | | -0.292537 | | 2 3 | 2 1 | 15 | | 0.628716 | | 3 2 | 1 1 | 9 | | -0.292538 | | 3 2 | 2 1 | 10 | | 0.628718 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028901 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024674 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.1550498337090289 Iter. 1: Coupled cluster CC3 energy : -107.1590237870348687 Iter. 2: Coupled cluster CC3 energy : -107.1585134485886783 Iter. 3: Coupled cluster CC3 energy : -107.1586319196308068 Iter. 4: Coupled cluster CC3 energy : -107.1586751035223415 Iter. 5: Coupled cluster CC3 energy : -107.1586854147649319 Iter. 6: Coupled cluster CC3 energy : -107.1586847158180973 Iter. 7: Coupled cluster CC3 energy : -107.1586845047578862 Iter. 8: Coupled cluster CC3 energy : -107.1586845057544224 CC3 energy converged to within 0.10D-07 is -107.158684505754 Final 2-norm of the CC vector function: 7.37750302D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9414955533 Total RSTAR energy: -107.1550498337 Total CC3 energy: -107.1586845058 +--------------------------------------------+ ! 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: 3130 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= 0.315862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2412774358 6.5654930054 2 0.2974463742 8.0939275689 3 0.3130293441 8.5179617510 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.917407070003662 @@ 1 2 -106.861238131602320 @@ 1 3 -106.845655161664524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7551 % Double Excitation Contribution : 9.2449 % ||T1||/||T2|| : 3.1332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.870186 | | 1 1 | 2 4 | 38 | | 0.323495 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.096175 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070963 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.077848 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.090822 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.103133 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.077848 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.090822 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.103133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.190531 Printed all double excitations greater than 0.060811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4031 % Double Excitation Contribution : 7.5969 % ||T1||/||T2|| : 3.4876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.621705 | | 2 2 | 2 1 | 50 | | 0.257222 | | 3 3 | 1 1 | 54 | | -0.621705 | | 3 3 | 2 1 | 55 | | -0.257222 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.084007 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083932 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062060 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062060 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.084007 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.083932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192253 Printed all double excitations greater than 0.055125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5628 % Double Excitation Contribution : 9.4372 % ||T1||/||T2|| : 3.0978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.647506 | | 3 3 | 1 1 | 54 | | 0.647506 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.082105 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083834 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.107182 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.073709 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.070604 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.073709 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.070604 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.082105 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.083834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.190329 Printed all double excitations greater than 0.061440 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= 0.313029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241293 6.565907 2 0.297454 8.094130 3 0.313043 8.518324 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.845641859538404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7683 % Double Excitation Contribution : 9.2317 % ||T1||/||T2|| : 3.1356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.870257 | | 1 1 | 2 4 | 38 | | 0.323503 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.096093 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070954 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.077749 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.090731 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.103066 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.077749 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.090731 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.103066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.190545 Printed all double excitations greater than 0.060767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4098 % Double Excitation Contribution : 7.5902 % ||T1||/||T2|| : 3.4892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.621740 | | 2 2 | 2 1 | 50 | | 0.257204 | | 3 3 | 1 1 | 54 | | -0.621740 | | 3 3 | 2 1 | 55 | | -0.257204 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.083955 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083907 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062027 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062027 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.083955 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.083907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192260 Printed all double excitations greater than 0.055101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5754 % Double Excitation Contribution : 9.4246 % ||T1||/||T2|| : 3.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.647552 | | 3 3 | 1 1 | 54 | | 0.647552 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.082043 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083792 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.107064 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.073645 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.070562 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.073645 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.070562 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.082043 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.083792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.190342 Printed all double excitations greater than 0.061399 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= 0.297454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241367 6.567921 2 0.297470 8.094559 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.861214910021886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8407 % Double Excitation Contribution : 9.1593 % ||T1||/||T2|| : 3.1493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.870597 | | 1 1 | 2 4 | 38 | | 0.323671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.095684 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.071012 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.077135 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.090170 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.102665 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.077135 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.090170 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.102665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.190621 Printed all double excitations greater than 0.060529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4455 % Double Excitation Contribution : 7.5545 % ||T1||/||T2|| : 3.4982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.621893 | | 2 2 | 2 1 | 50 | | 0.257182 | | 3 3 | 1 1 | 54 | | -0.621893 | | 3 3 | 2 1 | 55 | | -0.257182 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.083661 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083739 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061839 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061839 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.083661 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.083739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192297 Printed all double excitations greater than 0.054971 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241623 6.574907 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241623 6.574904 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.917061232171591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0831 % Double Excitation Contribution : 8.9169 % ||T1||/||T2|| : 3.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.871577 | | 1 1 | 2 4 | 38 | | 0.324683 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.094257 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.071134 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.075099 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.088289 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.101298 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.075099 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.088289 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.101298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059722 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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= 0.292998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2396809646 6.5220508154 2 0.2892728621 7.8715149923 3 0.2948249422 8.0225947772 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.919003541160194 @@ 1 2 -106.869411643647069 @@ 1 3 -106.863859563542874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2638 % Double Excitation Contribution (+/-): 1.4003 % / 2.3359 % ||T1||/||T2|| : 5.0759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.887874 | | 1 1 | 2 4 | 38 | | 0.340611 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.045012 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.039168 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.042482 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.045773 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.046380 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052307 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.039168 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.042482 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.045773 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.046380 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196228 Printed all double excitations greater than 0.038659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6158 % Double Excitation Contribution (+/-): 1.1214 % / 1.2627 % ||T1||/||T2|| : 6.3987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.617257 | | 2 2 | 2 1 | 50 | | 0.291480 | | 3 3 | 1 1 | 54 | | 0.617257 | | 3 3 | 2 1 | 55 | | 0.291480 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034641 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.045279 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.034914 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.031652 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.034914 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.031652 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4352 % Double Excitation Contribution (+/-): 0.5731 % / 1.9917 % ||T1||/||T2|| : 6.1636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | -0.630560 | | 2 2 | 2 1 | 50 | | -0.275705 | | 3 3 | 1 1 | 54 | | 0.630560 | | 3 3 | 2 1 | 55 | | 0.275705 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036326 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.049594 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038218 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.036134 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038218 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.036134 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032030 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= 0.294825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239667 6.521659 2 0.289286 7.871865 3 0.294838 8.022952 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.863846418971576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2598 % Double Excitation Contribution (+/-): 1.4021 % / 2.3382 % ||T1||/||T2|| : 5.0731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.887859 | | 1 1 | 2 4 | 38 | | 0.340608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.045040 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.039203 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.042516 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.045805 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.046402 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052329 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.039203 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.042516 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.045805 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.046402 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196224 Printed all double excitations greater than 0.038679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6158 % Double Excitation Contribution (+/-): 1.1214 % / 1.2627 % ||T1||/||T2|| : 6.3987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.617258 | | 2 2 | 2 1 | 50 | | 0.291481 | | 3 3 | 1 1 | 54 | | 0.617258 | | 3 3 | 2 1 | 55 | | 0.291481 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034641 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.045279 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.034914 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.031652 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.034914 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.031652 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4352 % Double Excitation Contribution (+/-): 0.5731 % / 1.9917 % ||T1||/||T2|| : 6.1636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | -0.630560 | | 2 2 | 2 1 | 50 | | -0.275705 | | 3 3 | 1 1 | 54 | | 0.630560 | | 3 3 | 2 1 | 55 | | 0.275705 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036326 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.049594 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038218 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.036134 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038218 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.036134 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197419 Printed all double excitations greater than 0.032030 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= 0.289286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239708 6.522776 2 0.289276 7.871588 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.869408959432576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2714 % Double Excitation Contribution (+/-): 1.3973 % / 2.3313 % ||T1||/||T2|| : 5.0813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.887928 | | 1 1 | 2 4 | 38 | | 0.340596 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.044953 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.039101 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.042427 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.045711 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.046336 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052261 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.039101 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.042427 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.045711 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.046336 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196236 Printed all double excitations greater than 0.038619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6190 % Double Excitation Contribution (+/-): 1.1197 % / 1.2613 % ||T1||/||T2|| : 6.4030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.617274 | | 2 2 | 2 1 | 50 | | 0.291469 | | 3 3 | 1 1 | 54 | | 0.617274 | | 3 3 | 2 1 | 55 | | 0.291469 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034618 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.045220 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.034878 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.031632 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.034878 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.031632 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030861 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239895 6.527866 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239897 6.527918 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.918787911892665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3772 % Double Excitation Contribution (+/-): 1.3482 % / 2.2746 % ||T1||/||T2|| : 5.1578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.888211 | | 1 1 | 2 4 | 38 | | 0.341260 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.044343 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.038179 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.041470 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.044854 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.045662 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051619 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.038179 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.041470 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.044854 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.045662 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196344 Printed all double excitations greater than 0.038067 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.320458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2322060669 6.3186485017 2 0.3083083417 8.3894967411 3 0.3221631969 8.7665065294 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.926478438874639 @@ 2 2 -106.850376164055575 @@ 2 3 -106.836521308844553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0406 % Double Excitation Contribution : 8.9594 % ||T1||/||T2|| : 3.1877 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 | 21 | | 0.872153 | | 1 2 | 2 1 | 22 | | 0.323501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.078617 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.080770 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.097333 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.114782 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.062217 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.074022 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.087271 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.098334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.190830 Printed all double excitations greater than 0.059865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5228 % Double Excitation Contribution : 8.4772 % ||T1||/||T2|| : 3.2858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.871375 | | 2 1 | 2 4 | 17 | | 0.371131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.077358 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.085843 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099995 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.073147 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.083355 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097860 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.086930 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191335 Printed all double excitations greater than 0.058231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0085 % Double Excitation Contribution : 7.9915 % ||T1||/||T2|| : 3.3931 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 | 21 | | -0.283065 | | 1 2 | 2 1 | 22 | | 0.853367 | | 1 2 | 3 1 | 23 | | 0.284266 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.074818 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.083824 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.107628 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.062432 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.065955 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.072999 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.087820 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.065453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.191842 Printed all double excitations greater than 0.056539 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= 0.322163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232201 6.318507 2 0.308302 8.389326 3 0.322160 8.766432 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.836524037666109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0342 % Double Excitation Contribution : 8.9658 % ||T1||/||T2|| : 3.1865 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 | 21 | | 0.872123 | | 1 2 | 2 1 | 22 | | 0.323481 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.078656 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.080819 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.097377 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.114817 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.062220 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.074072 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.087316 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.098368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.190824 Printed all double excitations greater than 0.059886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5170 % Double Excitation Contribution : 8.4830 % ||T1||/||T2|| : 3.2845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.871341 | | 2 1 | 2 4 | 17 | | 0.371130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.077405 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.085886 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.100028 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.073195 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.083399 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097893 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.086967 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191329 Printed all double excitations greater than 0.058251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0035 % Double Excitation Contribution : 7.9965 % ||T1||/||T2|| : 3.3920 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 | 21 | | -0.283044 | | 1 2 | 2 1 | 22 | | 0.853349 | | 1 2 | 3 1 | 23 | | 0.284257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.074856 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.083857 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.107654 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.062435 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.065994 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.073035 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.087847 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.065483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.191837 Printed all double excitations greater than 0.056556 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= 0.308302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232240 6.319575 2 0.308336 8.390248 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.850348557568893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0856 % Double Excitation Contribution : 8.9144 % ||T1||/||T2|| : 3.1965 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 | 21 | | 0.872382 | | 1 2 | 2 1 | 22 | | 0.323563 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.078334 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.080440 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.097024 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.114548 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.062250 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.073630 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.086909 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.098076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.190878 Printed all double excitations greater than 0.059714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5650 % Double Excitation Contribution : 8.4350 % ||T1||/||T2|| : 3.2947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.871603 | | 2 1 | 2 4 | 17 | | 0.371163 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.077008 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.085506 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099749 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.072771 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.083008 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097611 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.086673 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191379 Printed all double excitations greater than 0.058086 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232453 6.325361 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232453 6.325355 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 -106.926231983369561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3468 % Double Excitation Contribution : 8.6532 % ||T1||/||T2|| : 3.2491 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 | 21 | | 0.873613 | | 1 2 | 2 1 | 22 | | 0.324181 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.076710 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.078537 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.095235 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.113182 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.062398 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.071284 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.084731 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.096495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.191151 Printed all double excitations greater than 0.058833 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.315798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2306707170 6.2768695066 2 0.3065249812 8.3409690331 3 0.3180130555 8.6535754370 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.928013788742675 @@ 2 2 -106.852159524564513 @@ 2 3 -106.840671450255471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8212 % Double Excitation Contribution (+/-): 0.9107 % / 2.2682 % ||T1||/||T2|| : 5.5189 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 | 21 | | 0.889255 | | 1 2 | 2 1 | 22 | | 0.353504 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.039778 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.039427 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.047671 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.057493 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.037812 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040330 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044589 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.044290 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.050128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8848 % Double Excitation Contribution (+/-): 0.9976 % / 2.1176 % ||T1||/||T2|| : 5.5768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.886977 | | 2 1 | 2 4 | 17 | | 0.396803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.041498 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041780 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049811 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.037096 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.039503 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.042300 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.044075 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049741 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.043954 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2272 % Double Excitation Contribution (+/-): 0.7679 % / 2.0050 % ||T1||/||T2|| : 5.9215 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 | 21 | | -0.314309 | | 1 2 | 2 1 | 22 | | 0.857002 | | 1 2 | 3 1 | 23 | | 0.302516 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.034962 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.041371 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050789 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.036462 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036737 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.044371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033304 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= 0.318013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230691 6.277409 2 0.306517 8.340739 3 0.318031 8.654065 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.840653471402121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8212 % Double Excitation Contribution (+/-): 0.9107 % / 2.2682 % ||T1||/||T2|| : 5.5189 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 | 21 | | 0.889251 | | 1 2 | 2 1 | 22 | | 0.353512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.039778 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.039427 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.047671 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.057493 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.037812 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040330 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044589 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.044290 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.050128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8817 % Double Excitation Contribution (+/-): 0.9987 % / 2.1196 % ||T1||/||T2|| : 5.5739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.886958 | | 2 1 | 2 4 | 17 | | 0.396800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.041533 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041804 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049836 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.037129 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.039531 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.042330 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.044098 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049762 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.043976 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196857 Printed all double excitations greater than 0.035318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2272 % Double Excitation Contribution (+/-): 0.7679 % / 2.0050 % ||T1||/||T2|| : 5.9215 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 | 21 | | -0.314321 | | 1 2 | 2 1 | 22 | | 0.856997 | | 1 2 | 3 1 | 23 | | 0.302518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.034962 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.041371 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050789 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.036462 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036737 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.044371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033304 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= 0.306517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230690 6.277408 2 0.306542 8.341431 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.852142559688531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8356 % Double Excitation Contribution (+/-): 0.9056 % / 2.2588 % ||T1||/||T2|| : 5.5319 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 | 21 | | 0.889319 | | 1 2 | 2 1 | 22 | | 0.353540 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.039665 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.039291 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.047542 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.057398 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.037656 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040173 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044444 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.044180 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.050023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196810 Printed all double excitations greater than 0.035577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8986 % Double Excitation Contribution (+/-): 0.9925 % / 2.1089 % ||T1||/||T2|| : 5.5895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.887060 | | 2 1 | 2 4 | 17 | | 0.396789 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.041369 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041677 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049717 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.036946 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.039353 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.042161 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043972 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049637 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.043844 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035222 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230849 6.281727 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230851 6.281763 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.927833952454549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9456 % Double Excitation Contribution (+/-): 0.8666 % / 2.1877 % ||T1||/||T2|| : 5.6338 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 | 21 | | 0.889615 | | 1 2 | 2 1 | 22 | | 0.354268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.038791 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.038244 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.046539 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.056647 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.036469 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.038943 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043334 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.043296 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.049196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034954 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.320458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2322060669 6.3186485018 2 0.3083083417 8.3894967411 3 0.3221631969 8.7665065294 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.926478438874625 @@ 3 2 -106.850376164055575 @@ 3 3 -106.836521308844539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0406 % Double Excitation Contribution : 8.9594 % ||T1||/||T2|| : 3.1877 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 | 23 | | 0.872153 | | 1 3 | 2 1 | 24 | | 0.323501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.098334 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.080770 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.097333 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.114782 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.062217 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.078617 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.074022 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.087271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.190830 Printed all double excitations greater than 0.059865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5228 % Double Excitation Contribution : 8.4772 % ||T1||/||T2|| : 3.2858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.871375 | | 3 1 | 2 4 | 17 | | 0.371131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.073147 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.083355 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097860 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.077358 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.085843 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099995 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.086930 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191335 Printed all double excitations greater than 0.058231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0085 % Double Excitation Contribution : 7.9915 % ||T1||/||T2|| : 3.3931 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 | 23 | | -0.283065 | | 1 3 | 2 1 | 24 | | 0.853367 | | 1 3 | 3 1 | 25 | | 0.284266 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.065453 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.065955 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.072999 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.087820 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.074818 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.083824 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.107628 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.062432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.191842 Printed all double excitations greater than 0.056539 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= 0.322163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232201 6.318507 2 0.308302 8.389326 3 0.322160 8.766432 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.836524037666109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0342 % Double Excitation Contribution : 8.9658 % ||T1||/||T2|| : 3.1865 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 | 23 | | 0.872123 | | 1 3 | 2 1 | 24 | | 0.323481 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.098368 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.080819 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.097377 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.114817 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.062220 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.078656 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.074072 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.087316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.190824 Printed all double excitations greater than 0.059886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5170 % Double Excitation Contribution : 8.4830 % ||T1||/||T2|| : 3.2845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.871341 | | 3 1 | 2 4 | 17 | | 0.371130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.073195 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.083399 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097893 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.077405 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.085886 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.100028 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.086967 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191329 Printed all double excitations greater than 0.058251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0035 % Double Excitation Contribution : 7.9965 % ||T1||/||T2|| : 3.3920 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 | 23 | | -0.283044 | | 1 3 | 2 1 | 24 | | 0.853349 | | 1 3 | 3 1 | 25 | | 0.284257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.065483 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.065994 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.073035 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.087847 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.074856 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.083857 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.107654 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.062435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.191837 Printed all double excitations greater than 0.056556 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= 0.308302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232240 6.319575 2 0.308336 8.390248 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.850348557568879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0856 % Double Excitation Contribution : 8.9144 % ||T1||/||T2|| : 3.1965 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 | 23 | | 0.872382 | | 1 3 | 2 1 | 24 | | 0.323563 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.098076 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.080440 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.097024 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.114548 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.062250 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.078334 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.073630 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.086909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.190878 Printed all double excitations greater than 0.059714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5650 % Double Excitation Contribution : 8.4350 % ||T1||/||T2|| : 3.2947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.871603 | | 3 1 | 2 4 | 17 | | 0.371163 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.072771 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.083008 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097611 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.077008 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.085506 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099749 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.086673 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191379 Printed all double excitations greater than 0.058086 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232453 6.325361 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232453 6.325355 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 -106.926231983369561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3468 % Double Excitation Contribution : 8.6532 % ||T1||/||T2|| : 3.2491 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 | 23 | | 0.873613 | | 1 3 | 2 1 | 24 | | 0.324181 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.096495 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.078537 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.095235 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.113182 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.062398 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.076710 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.071284 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.084731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.191151 Printed all double excitations greater than 0.058833 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.315798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2306707170 6.2768695066 2 0.3065249812 8.3409690331 3 0.3180130555 8.6535754370 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.928013788742675 @@ 3 2 -106.852159524564513 @@ 3 3 -106.840671450255471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8212 % Double Excitation Contribution (+/-): 0.9107 % / 2.2682 % ||T1||/||T2|| : 5.5189 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 | 23 | | 0.889255 | | 1 3 | 2 1 | 24 | | 0.353504 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.050128 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.039427 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.047671 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.057493 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.039778 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.037812 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044589 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040330 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.044290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8848 % Double Excitation Contribution (+/-): 0.9976 % / 2.1176 % ||T1||/||T2|| : 5.5768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.886977 | | 3 1 | 2 4 | 17 | | 0.396803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.037096 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.042300 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049741 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.041498 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041780 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049811 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.043954 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035731 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.039503 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.044075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2272 % Double Excitation Contribution (+/-): 0.7679 % / 2.0050 % ||T1||/||T2|| : 5.9215 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 | 23 | | -0.314309 | | 1 3 | 2 1 | 24 | | 0.857002 | | 1 3 | 3 1 | 25 | | 0.302516 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.036462 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.044371 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.034962 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.041371 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050789 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033304 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= 0.318013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230691 6.277409 2 0.306517 8.340739 3 0.318031 8.654065 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.840653471402121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8212 % Double Excitation Contribution (+/-): 0.9107 % / 2.2682 % ||T1||/||T2|| : 5.5189 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 | 23 | | 0.889251 | | 1 3 | 2 1 | 24 | | 0.353512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.050128 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.039427 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.047671 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.057493 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.039778 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.037812 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044589 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040330 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.044290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8817 % Double Excitation Contribution (+/-): 0.9987 % / 2.1196 % ||T1||/||T2|| : 5.5739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.886958 | | 3 1 | 2 4 | 17 | | 0.396800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.037129 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.042330 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049762 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.041533 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041804 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049836 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.043976 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035737 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.039531 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.044098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196857 Printed all double excitations greater than 0.035318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2272 % Double Excitation Contribution (+/-): 0.7679 % / 2.0050 % ||T1||/||T2|| : 5.9215 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 | 23 | | -0.314321 | | 1 3 | 2 1 | 24 | | 0.856997 | | 1 3 | 3 1 | 25 | | 0.302518 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.036462 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.044371 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.034962 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.041371 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050789 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033304 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= 0.306517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230690 6.277408 2 0.306542 8.341431 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.852142559688531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8356 % Double Excitation Contribution (+/-): 0.9056 % / 2.2588 % ||T1||/||T2|| : 5.5319 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 | 23 | | 0.889319 | | 1 3 | 2 1 | 24 | | 0.353540 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.050023 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.039291 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.047542 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.057398 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.039665 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.037656 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044444 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040173 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.044180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196810 Printed all double excitations greater than 0.035577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8986 % Double Excitation Contribution (+/-): 0.9925 % / 2.1089 % ||T1||/||T2|| : 5.5895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.887060 | | 3 1 | 2 4 | 17 | | 0.396789 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.036946 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.042161 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049637 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.041369 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041677 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049717 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.043844 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035738 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.039353 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035222 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230849 6.281727 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230851 6.281763 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.927833952454549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9456 % Double Excitation Contribution (+/-): 0.8666 % / 2.1877 % ||T1||/||T2|| : 5.6338 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 | 23 | | 0.889615 | | 1 3 | 2 1 | 24 | | 0.354268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.049196 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.038244 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.046539 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.056647 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.038791 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.036469 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043334 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.038943 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.043296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034954 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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= 0.398518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2973317290 8.0908079155 2 0.2989150279 8.1338916714 3 0.3986998246 10.8491741124 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.861352776761024 @@ 4 2 -106.859769477815675 @@ 4 3 -106.759984681126838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4817 % Double Excitation Contribution : 8.5183 % ||T1||/||T2|| : 3.2771 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 | 14 | | 0.618618 | | 2 3 | 2 1 | 15 | | 0.255894 | | 3 2 | 1 1 | 9 | | 0.618618 | | 3 2 | 2 1 | 10 | | 0.255894 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.065279 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078834 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059941 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.068655 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059941 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068655 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.065279 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.078834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191292 Printed all double excitations greater than 0.058372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7166 % Double Excitation Contribution : 8.2834 % ||T1||/||T2|| : 3.3275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.620165 | | 2 3 | 2 1 | 15 | | -0.254632 | | 3 2 | 1 1 | 9 | | 0.620165 | | 3 2 | 2 1 | 10 | | 0.254632 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.064223 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078325 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060066 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068776 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.060066 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068776 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.064223 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.191538 Printed all double excitations greater than 0.057562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6038 % Double Excitation Contribution : 8.3962 % ||T1||/||T2|| : 3.3031 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 | 14 | | -0.264150 | | 2 3 | 2 1 | 15 | | 0.616726 | | 3 2 | 1 1 | 9 | | -0.264144 | | 3 2 | 2 1 | 10 | | 0.616714 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.062963 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.067479 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.066376 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.077339 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.062965 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.067480 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.066377 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.077341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191420 Printed all double excitations greater than 0.057952 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= 0.398700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297331 8.090801 2 0.298915 8.133885 3 0.398700 10.849171 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.759984811619830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4817 % Double Excitation Contribution : 8.5183 % ||T1||/||T2|| : 3.2771 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 | 14 | | 0.618618 | | 2 3 | 2 1 | 15 | | 0.255895 | | 3 2 | 1 1 | 9 | | 0.618618 | | 3 2 | 2 1 | 10 | | 0.255895 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.065279 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078834 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059941 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.068655 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059941 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068655 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.065279 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.078834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191292 Printed all double excitations greater than 0.058372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7166 % Double Excitation Contribution : 8.2834 % ||T1||/||T2|| : 3.3275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.620165 | | 2 3 | 2 1 | 15 | | -0.254632 | | 3 2 | 1 1 | 9 | | 0.620165 | | 3 2 | 2 1 | 10 | | 0.254632 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.064223 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078325 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060066 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068776 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.060066 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068776 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.064223 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.191538 Printed all double excitations greater than 0.057562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6038 % Double Excitation Contribution : 8.3962 % ||T1||/||T2|| : 3.3031 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 | 14 | | -0.264150 | | 2 3 | 2 1 | 15 | | 0.616726 | | 3 2 | 1 1 | 9 | | -0.264145 | | 3 2 | 2 1 | 10 | | 0.616714 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.062963 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.067479 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.066376 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.077339 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.062965 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.067480 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.066377 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.077341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191420 Printed all double excitations greater than 0.057952 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= 0.298915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297470 8.094582 2 0.299035 8.137145 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= 0.299035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297470 8.094579 2 0.299034 8.137143 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.859650007508307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7638 % Double Excitation Contribution : 8.2362 % ||T1||/||T2|| : 3.3379 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 | 14 | | 0.619668 | | 2 3 | 2 1 | 15 | | 0.256066 | | 3 2 | 1 1 | 9 | | 0.619668 | | 3 2 | 2 1 | 10 | | 0.256066 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.063742 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077694 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.058201 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067395 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.058201 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067395 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.063742 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.191587 Printed all double excitations greater than 0.057398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0079 % Double Excitation Contribution : 7.9921 % ||T1||/||T2|| : 3.3930 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 | 14 | | -0.621182 | | 2 3 | 2 1 | 15 | | -0.254923 | | 3 2 | 1 1 | 9 | | 0.621182 | | 3 2 | 2 1 | 10 | | 0.254923 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.062616 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077167 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.058287 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.067490 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.058287 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067490 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.062616 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056541 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297471 8.094592 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.861213726308591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7673 % Double Excitation Contribution : 8.2327 % ||T1||/||T2|| : 3.3387 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 | 14 | | 0.619672 | | 2 3 | 2 1 | 15 | | 0.256086 | | 3 2 | 1 1 | 9 | | 0.619672 | | 3 2 | 2 1 | 10 | | 0.256086 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.063721 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077680 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.058184 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067380 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.058184 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067380 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.063721 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191590 Printed all double excitations greater than 0.057385 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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= 0.396335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2947536485 8.0206547774 2 0.2985060709 8.1227633839 3 0.3970166794 10.8033734016 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.863930857224062 @@ 4 2 -106.860178434867379 @@ 4 3 -106.761667826330694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3265 % Double Excitation Contribution (+/-): 0.5993 % / 2.0743 % ||T1||/||T2|| : 6.0335 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 | 14 | | 0.630278 | | 2 3 | 2 1 | 15 | | 0.275442 | | 3 2 | 1 1 | 9 | | 0.630278 | | 3 2 | 2 1 | 10 | | 0.275442 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039678 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034149 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.034149 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197308 Printed all double excitations greater than 0.032702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1994 % Double Excitation Contribution (+/-): 0.6333 % / 2.1673 % ||T1||/||T2|| : 5.8913 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 | 14 | | 0.637620 | | 2 3 | 2 1 | 15 | | 0.263408 | | 3 2 | 1 1 | 9 | | -0.637620 | | 3 2 | 2 1 | 10 | | -0.263408 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033623 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040635 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034701 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034701 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.033623 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.033470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0656 % Double Excitation Contribution (+/-): 0.7981 % / 2.1363 % ||T1||/||T2|| : 5.7514 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 | 14 | | -0.285549 | | 2 3 | 2 1 | 15 | | 0.626473 | | 3 2 | 1 1 | 9 | | -0.285549 | | 3 2 | 2 1 | 10 | | 0.626475 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.035630 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.038535 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.035630 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.038535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.034260 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= 0.397017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294759 8.020801 2 0.298511 8.122909 3 0.397022 10.803522 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.761662357391032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3265 % Double Excitation Contribution (+/-): 0.5993 % / 2.0743 % ||T1||/||T2|| : 6.0335 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 | 14 | | 0.630276 | | 2 3 | 2 1 | 15 | | 0.275447 | | 3 2 | 1 1 | 9 | | 0.630276 | | 3 2 | 2 1 | 10 | | 0.275447 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039678 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034149 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.034149 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197308 Printed all double excitations greater than 0.032702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1994 % Double Excitation Contribution (+/-): 0.6333 % / 2.1673 % ||T1||/||T2|| : 5.8913 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 | 14 | | 0.637620 | | 2 3 | 2 1 | 15 | | 0.263408 | | 3 2 | 1 1 | 9 | | -0.637620 | | 3 2 | 2 1 | 10 | | -0.263408 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033623 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040635 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034701 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034701 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.033623 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.033470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0656 % Double Excitation Contribution (+/-): 0.7981 % / 2.1364 % ||T1||/||T2|| : 5.7514 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 | 14 | | -0.285556 | | 2 3 | 2 1 | 15 | | 0.626470 | | 3 2 | 1 1 | 9 | | -0.285556 | | 3 2 | 2 1 | 10 | | 0.626472 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.035630 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.038534 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.035630 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.038534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.034260 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= 0.298511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294826 8.022622 2 0.298622 8.125919 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= 0.298622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294827 8.022643 2 0.298623 8.125940 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.860061681574805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4299 % Double Excitation Contribution (+/-): 0.5745 % / 1.9956 % ||T1||/||T2|| : 6.1571 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 | 14 | | 0.630613 | | 2 3 | 2 1 | 15 | | 0.275549 | | 3 2 | 1 1 | 9 | | 0.630613 | | 3 2 | 2 1 | 10 | | 0.275549 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039063 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033474 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033474 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3049 % Double Excitation Contribution (+/-): 0.6067 % / 2.0884 % ||T1||/||T2|| : 6.0087 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 | 14 | | 0.638022 | | 2 3 | 2 1 | 15 | | 0.263405 | | 3 2 | 1 1 | 9 | | -0.638022 | | 3 2 | 2 1 | 10 | | -0.263405 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040009 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034024 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034024 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032833 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294825 8.022599 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.863859407714372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4332 % Double Excitation Contribution (+/-): 0.5736 % / 1.9932 % ||T1||/||T2|| : 6.1611 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 | 14 | | 0.630626 | | 2 3 | 2 1 | 15 | | 0.275553 | | 3 2 | 1 1 | 9 | | 0.630626 | | 3 2 | 2 1 | 10 | | 0.275553 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039039 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033453 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033453 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197416 Printed all double excitations greater than 0.032043 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9414955533 Total MP2 energy: -107.1553187243 Total CC2 energy: -107.1594432236 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2044782 | 5.56413 | 44877.777 | 92.10 | | ^1A1 | 2 | 0.2690901 | 7.32231 | 59058.440 | 93.03 | | ^1A1 | 3 | 0.2765818 | 7.52617 | 60702.681 | 91.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2034761 | 5.53687 | 44657.849 | 96.80 | | ^3A1 | 2 | 0.2630201 | 7.15714 | 57726.241 | 97.64 | | ^3A1 | 3 | 0.2674515 | 7.27773 | 58698.816 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2007389 | 5.46238 | 44057.106 | 92.04 | | ^1B1 | 2 | 0.2741449 | 7.45986 | 60167.851 | 92.35 | | ^1B1 | 3 | 0.2916352 | 7.93580 | 64006.534 | 92.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2002868 | 5.45008 | 43957.880 | 97.15 | | ^3B1 | 2 | 0.2729764 | 7.42807 | 59911.396 | 97.08 | | ^3B1 | 3 | 0.2880744 | 7.83890 | 63225.028 | 97.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2007389 | 5.46238 | 44057.106 | 92.04 | | ^1B2 | 2 | 0.2741449 | 7.45986 | 60167.851 | 92.35 | | ^1B2 | 3 | 0.2916352 | 7.93580 | 64006.534 | 92.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2002868 | 5.45008 | 43957.880 | 97.15 | | ^3B2 | 2 | 0.2729764 | 7.42807 | 59911.396 | 97.08 | | ^3B2 | 3 | 0.2880744 | 7.83890 | 63225.028 | 97.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2690909 | 7.32234 | 59058.634 | 92.31 | | ^1A2 | 2 | 0.2706263 | 7.36412 | 59395.606 | 92.66 | | ^1A2 | 3 | 0.3694921 | 10.05439 | 81094.131 | 92.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2674517 | 7.27773 | 58698.870 | 97.48 | | ^3A2 | 2 | 0.2700715 | 7.34902 | 59273.843 | 97.32 | | ^3A2 | 3 | 0.3679417 | 10.01220 | 80753.859 | 97.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9549650225 2 ^1A1 -106.8903531701 3 ^1A1 -106.8828614576 1 ^3A1 -106.9559670911 2 ^3A1 -106.8964231123 3 ^3A1 -106.8919917359 1 ^1B1 -106.9587042762 2 ^1B1 -106.8852983191 3 ^1B1 -106.8678079937 1 ^3B1 -106.9591563841 2 ^3B1 -106.8864668177 3 ^3B1 -106.8713687963 1 ^1B2 -106.9587042762 2 ^1B2 -106.8852983191 3 ^1B2 -106.8678079937 1 ^3B2 -106.9591563841 2 ^3B2 -106.8864668177 3 ^3B2 -106.8713687963 1 ^1A2 -106.8903522858 2 ^1A2 -106.8888169275 3 ^1A2 -106.7899511720 1 ^3A2 -106.8919914918 2 ^3A2 -106.8893717194 3 ^3A2 -106.7915015654 Total SCF energy: -106.9414955533 Total RSTAR energy: -107.1594432236 Total CCSD energy: -107.1550498337 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2448833 | 6.66361 | 53745.675 | 95.47 | | ^1A1 | 2 | 0.2966178 | 8.07138 | 65100.086 | 95.42 | | ^1A1 | 3 | 0.3158620 | 8.59504 | 69323.693 | 95.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2424635 | 6.59777 | 53214.591 | 98.38 | | ^3A1 | 2 | 0.2865618 | 7.79774 | 62893.037 | 98.68 | | ^3A1 | 3 | 0.2929982 | 7.97289 | 64305.675 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2333461 | 6.34967 | 51213.546 | 95.17 | | ^1B1 | 2 | 0.3093895 | 8.41892 | 67903.138 | 95.48 | | ^1B1 | 3 | 0.3204581 | 8.72011 | 70332.421 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2308005 | 6.28040 | 50654.843 | 98.44 | | ^3B1 | 2 | 0.3068442 | 8.34966 | 67344.525 | 98.48 | | ^3B1 | 3 | 0.3157976 | 8.59329 | 69309.564 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2333461 | 6.34967 | 51213.546 | 95.17 | | ^1B2 | 2 | 0.3093895 | 8.41892 | 67903.138 | 95.48 | | ^1B2 | 3 | 0.3204581 | 8.72011 | 70332.421 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2308005 | 6.28040 | 50654.843 | 98.44 | | ^3B2 | 2 | 0.3068442 | 8.34966 | 67344.525 | 98.48 | | ^3B2 | 3 | 0.3157976 | 8.59329 | 69309.564 | 98.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2966180 | 8.07139 | 65100.115 | 95.10 | | ^1A2 | 2 | 0.2980005 | 8.10901 | 65403.548 | 95.39 | | ^1A2 | 3 | 0.3985183 | 10.84423 | 87464.656 | 95.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2929932 | 7.97275 | 64304.573 | 98.58 | | ^3A2 | 2 | 0.2973819 | 8.09217 | 65267.779 | 98.49 | | ^3A2 | 3 | 0.3963347 | 10.78482 | 86985.405 | 98.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9101665178 2 ^1A1 -106.8584320159 3 ^1A1 -106.8391878435 1 ^3A1 -106.9125863144 2 ^3A1 -106.8684880708 3 ^3A1 -106.8620516177 1 ^1B1 -106.9217037466 2 ^1B1 -106.8456603675 3 ^1B1 -106.8345917421 1 ^3B1 -106.9242493833 2 ^3B1 -106.8482055979 3 ^3B1 -106.8392522210 1 ^1B2 -106.9217037466 2 ^1B2 -106.8456603675 3 ^1B2 -106.8345917421 1 ^3B2 -106.9242493833 2 ^3B2 -106.8482055979 3 ^3B2 -106.8392522210 1 ^1A2 -106.8584318808 2 ^1A2 -106.8570493406 3 ^1A2 -106.7565315347 1 ^3A2 -106.8620566360 2 ^3A2 -106.8576679499 3 ^3A2 -106.7587151609 Total SCF energy: -106.9414955533 Total RSTAR energy: -107.1550498337 Total CC3 energy: -107.1586845058 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2416233 | 6.57490 | 53030.178 | 91.08 | | ^1A1 | 2 | 0.2974696 | 8.09456 | 65287.029 | 92.45 | | ^1A1 | 3 | 0.3130426 | 8.51832 | 68704.919 | 90.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2398966 | 6.52792 | 52651.216 | 96.38 | | ^3A1 | 2 | 0.2892755 | 7.87159 | 63488.643 | 97.62 | | ^3A1 | 3 | 0.2948381 | 8.02295 | 64709.480 | 97.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2324525 | 6.32535 | 51017.431 | 91.35 | | ^1B1 | 2 | 0.3083359 | 8.39025 | 67671.918 | 91.56 | | ^1B1 | 3 | 0.3221605 | 8.76643 | 70706.049 | 92.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2308506 | 6.28176 | 50665.840 | 96.95 | | ^3B1 | 2 | 0.3065419 | 8.34143 | 67278.180 | 96.90 | | ^3B1 | 3 | 0.3180310 | 8.65406 | 69799.743 | 97.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2324525 | 6.32535 | 51017.431 | 91.35 | | ^1B2 | 2 | 0.3083359 | 8.39025 | 67671.918 | 91.56 | | ^1B2 | 3 | 0.3221605 | 8.76643 | 70706.049 | 92.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2308506 | 6.28176 | 50665.840 | 96.95 | | ^3B2 | 2 | 0.3065419 | 8.34143 | 67278.180 | 96.90 | | ^3B2 | 3 | 0.3180310 | 8.65406 | 69799.743 | 97.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2974708 | 8.09459 | 65287.289 | 91.77 | | ^1A2 | 2 | 0.2990345 | 8.13714 | 65630.486 | 92.01 | | ^1A2 | 3 | 0.3986997 | 10.84917 | 87504.468 | 91.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2948251 | 8.02260 | 64706.629 | 97.43 | | ^3A2 | 2 | 0.2986228 | 8.12594 | 65540.134 | 97.30 | | ^3A2 | 3 | 0.3970221 | 10.80352 | 87136.289 | 97.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9170612322 2 ^1A1 -106.8612149100 3 ^1A1 -106.8456418595 1 ^3A1 -106.9187879119 2 ^3A1 -106.8694089594 3 ^3A1 -106.8638464190 1 ^1B1 -106.9262319834 2 ^1B1 -106.8503485576 3 ^1B1 -106.8365240377 1 ^3B1 -106.9278339525 2 ^3B1 -106.8521425597 3 ^3B1 -106.8406534714 1 ^1B2 -106.9262319834 2 ^1B2 -106.8503485576 3 ^1B2 -106.8365240377 1 ^3B2 -106.9278339525 2 ^3B2 -106.8521425597 3 ^3B2 -106.8406534714 1 ^1A2 -106.8612137263 2 ^1A2 -106.8596500075 3 ^1A2 -106.7599848116 1 ^3A2 -106.8638594077 2 ^3A2 -106.8600616816 3 ^3A2 -106.7616623574 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1025.970 139.279 Date and time (Linux) : Wed Oct 9 16:44:10 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 minutes 6 seconds Total wall time used in DALTON: 2 minutes 19 seconds Date and time (Linux) : Wed Oct 9 16:44:10 2019 Host name : nazare065.cluster