************************************************************************ *************** 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 16:41:25 2019 Host name : nazare062.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 2.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.70121192 Isotope 1 3 : 0.00000000 0.00000000 -1.89878808 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 -1.8987880793 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7012119207 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 : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.699336 0.000000 1.000000 0.000000 IC 9.699336 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 52104.50 MHz ( 1.738019 cm-1) @ Nuclear repulsion energy : 10.384615384615 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 0.61454305 1.56201252 5.21031294 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: 0.09 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 -26.383190 -2.527513 -1.585486 -0.706308 -0.180876 -0.105827 Huckel EWMO eigenvalues for symmetry : 2 -0.737886 -0.122114 Huckel EWMO eigenvalues for symmetry : 3 -0.737886 -0.122114 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:41:25 2019 Host name : nazare062.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 -106.836305583 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.974686 @ MULPOP Li 0.70; F -0.70; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.905267201 7.24D-01 -6.90D-02 4 1 1 0 Virial theorem: -V/T = 2.009093 @ MULPOP Li 0.54; F -0.54; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.924201199 6.32D-02 -1.89D-02 4 1 1 0 Virial theorem: -V/T = 1.997577 @ MULPOP Li 0.61; F -0.61; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.924932299 1.69D-02 -7.31D-04 4 1 1 0 Virial theorem: -V/T = 1.997490 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.925001340 3.26D-03 -6.90D-05 4 1 1 0 Virial theorem: -V/T = 1.997479 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 6 -106.925004083 5.87D-04 -2.74D-06 4 1 1 0 Virial theorem: -V/T = 1.997487 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 7 -106.925004150 1.38D-04 -6.69D-08 4 1 1 0 Virial theorem: -V/T = 1.997492 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 8 -106.925004152 1.74D-05 -2.06D-09 4 1 1 0 Virial theorem: -V/T = 1.997490 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 9 -106.925004152 1.84D-06 -3.77D-11 4 1 1 0 Virial theorem: -V/T = 1.997491 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 10 -106.925004152 2.40D-07 -2.42D-13 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.925004151978 2.40D-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 -26.12510037 -2.42848000 -1.39905480 -0.51336839 0.00251926 0.08527049 0.15624306 0.30690603 0.37118786 0.52703921 0.77795675 1.73174637 2.44139947 4.12061542 4.13821333 8.39117438 2 B1 -0.49054571 0.05182794 0.20568430 0.44742688 1.82182445 4.12475990 3 B2 -0.49054571 0.05182794 0.20568430 0.44742688 1.82182445 4.12475990 4 A2 0.37118786 4.13821333 E(LUMO) : 0.00251926 au (symmetry 1) - E(HOMO) : -0.49054571 au (symmetry 2) ------------------------------------------ gap : 0.49306497 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.925004151978 @ Nuclear repulsion: 10.384615384615 @ Electronic energy: -117.309619536594 @ Final gradient norm: 0.000000240052 Date and time (Linux) : Wed Oct 9 16:41:25 2019 Host name : nazare062.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 0.9982 -0.1284 -0.1737 0.1499 -0.1474 -0.3910 2 Li :s 0.0013 0.0160 0.0072 -0.0122 0.0798 -0.1628 -1.2158 3 Li :s -0.0002 -0.0033 -0.0001 -0.0559 -0.8994 0.4904 1.5498 4 Li :pz 0.0008 -0.0053 0.0400 0.0518 0.1625 -0.4566 0.7008 5 Li :pz -0.0002 0.0024 -0.0061 -0.0514 0.4441 1.0815 -0.3170 6 Li :dxx -0.0002 -0.0036 0.0024 0.0262 0.0064 0.0790 -0.0671 7 Li :dyy -0.0002 -0.0036 0.0024 0.0262 0.0064 0.0790 -0.0671 8 Li :dzz 0.0001 -0.0040 0.0109 -0.0016 -0.0221 -0.0474 -0.1861 9 F :s 1.0006 -0.0011 -0.0106 -0.0074 -0.0026 -0.0124 0.0059 10 F :s 0.0039 0.0472 0.9394 -0.0911 0.0216 -0.1175 -0.0166 11 F :s -0.0023 -0.0058 0.0365 0.0395 0.0356 0.1083 -0.0507 12 F :pz -0.0005 -0.0292 -0.0475 -0.9368 -0.0114 -0.0370 -0.0469 13 F :pz 0.0005 0.0090 -0.0165 -0.0779 -0.0143 -0.0798 0.0628 Orbital 8 9 10 11 12 13 14 1 Li :s 0.3057 -0.0000 0.4043 -1.2489 0.5440 0.7126 0.1307 2 Li :s 0.7898 -0.0000 0.9809 -4.6963 0.9986 1.6522 0.3158 3 Li :s -0.7608 -0.0000 -0.4863 -0.1842 -0.1921 -0.2783 0.0423 4 Li :pz 0.7817 -0.0000 1.3746 -0.3816 0.0310 1.1122 0.0328 5 Li :pz -0.4714 0.0000 -0.4313 0.1831 -0.1217 -0.3078 -0.0257 6 Li :dxx 0.2638 -0.4998 -0.2748 1.2243 -0.1198 -0.3244 -0.0866 7 Li :dyy 0.2638 0.4998 -0.2748 1.2243 -0.1198 -0.3244 -0.0866 8 Li :dzz -0.2947 0.0000 0.7169 1.1535 -0.3430 0.1396 -0.1046 9 F :s -0.0022 -0.0000 0.0751 -0.0217 -0.0024 0.7571 0.0136 10 F :s -0.1419 -0.0000 -0.1171 0.0287 -0.0116 3.0671 0.0712 11 F :s -0.0547 0.0000 -1.3974 0.4008 0.0656 -4.9057 -0.0679 12 F :pz 0.1825 -0.0000 -0.0643 -0.0704 -1.3906 -0.0509 -0.0544 13 F :pz 0.1216 0.0000 0.1280 -0.4305 1.8921 0.2761 0.1017 14 F :dxx 0.0025 -0.0038 0.0287 -0.0067 -0.0069 0.1519 0.2855 15 F :dyy 0.0025 0.0038 0.0287 -0.0067 -0.0069 0.1519 0.2855 16 F :dzz -0.0026 0.0000 0.0231 -0.0041 0.0065 0.1535 -0.5835 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1476 0.0667 1.2295 0.5528 -0.4465 0.0962 2 Li :px 0.0201 -1.0341 -0.7510 -0.1834 0.1146 -0.0458 3 Li :dxz -0.0604 0.1004 -0.2985 1.1139 -0.4465 0.0633 4 F :px -0.9025 0.1005 -0.1690 -0.2968 -1.4004 0.0593 5 F :px -0.0429 -0.0031 -0.0322 -0.3656 2.0078 -0.1096 6 F :dxz 0.0106 -0.0004 -0.0042 -0.0014 0.0194 1.0017 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1476 0.0667 1.2295 0.5528 -0.4465 0.0962 2 Li :py 0.0201 -1.0341 -0.7510 -0.1834 0.1146 -0.0458 3 Li :dyz -0.0604 0.1004 -0.2985 1.1139 -0.4465 0.0633 4 F :py -0.9025 0.1005 -0.1690 -0.2968 -1.4004 0.0593 5 F :py -0.0429 -0.0031 -0.0322 -0.3656 2.0078 -0.1096 6 F :dyz 0.0106 -0.0004 -0.0042 -0.0014 0.0194 1.0017 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9996 -0.0515 2 F :dxy -0.0077 1.0009 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 16:41:25 2019 Host name : nazare062.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 : -107.1377549937947009 Iter. 1: Coupled cluster CC2 energy : -107.1375262020109034 Iter. 2: Coupled cluster CC2 energy : -107.1404290499103666 Iter. 3: Coupled cluster CC2 energy : -107.1415180212136988 Iter. 4: Coupled cluster CC2 energy : -107.1415458996627166 Iter. 5: Coupled cluster CC2 energy : -107.1415369459215867 Iter. 6: Coupled cluster CC2 energy : -107.1415461908460856 Iter. 7: Coupled cluster CC2 energy : -107.1415489809330097 Iter. 8: Coupled cluster CC2 energy : -107.1415479099590158 Iter. 9: Coupled cluster CC2 energy : -107.1415478122737568 Iter. 10: Coupled cluster CC2 energy : -107.1415478531280598 Iter. 11: Coupled cluster CC2 energy : -107.1415477694765599 Iter. 12: Coupled cluster CC2 energy : -107.1415477399288818 Iter. 13: Coupled cluster CC2 energy : -107.1415477572032984 Iter. 14: Coupled cluster CC2 energy : -107.1415477574345516 CC2 energy converged to within 0.10D-07 is -107.141547757435 Final 2-norm of the CC vector function: 2.57178251D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9250041520 Total MP2 energy: -107.1377549938 Total CC2 energy: -107.1415477574 +--------------------------------------------+ ! 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. 49 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2124677273 5.7815409590 2 0.2872145628 7.8155058185 3 0.2952848508 8.0351095273 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.929080030164812 @@ 1 2 -106.854333194653051 @@ 1 3 -106.846262906603627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3079 % Double Excitation Contribution : 7.6921 % ||T1||/||T2|| : 3.4642 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 | | 0.889374 | | 1 1 | 2 4 | 38 | | -0.296720 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.083128 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.075459 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.065221 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.083142 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.091879 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.058289 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.065221 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.083142 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.091879 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.058289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.192154 Printed all double excitations greater than 0.055469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2658 % Double Excitation Contribution : 6.7342 % ||T1||/||T2|| : 3.7215 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 | | -0.646147 | | 2 2 | 2 1 | 50 | | 0.209401 | | 3 3 | 1 1 | 54 | | 0.646147 | | 3 3 | 2 1 | 55 | | -0.209401 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.053498 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.076610 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.073260 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062184 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062184 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.053498 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.076610 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.073260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.193148 Printed all double excitations greater than 0.051901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0069 % Double Excitation Contribution : 7.9931 % ||T1||/||T2|| : 3.3927 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 | | 0.657671 | | 3 3 | 1 1 | 54 | | 0.657671 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.074426 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.073504 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.094900 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.063274 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062927 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.063274 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062927 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.074426 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.073504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.191840 Printed all double excitations greater than 0.056544 -------------------------- 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. 49 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2116109260 5.7582262101 2 0.2804940359 7.6326309798 3 0.2852808036 7.7628855545 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.929936831446369 @@ 1 2 -106.861053721521728 @@ 1 3 -106.856266953834862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8623 % Double Excitation Contribution (+/-): 1.1705 % / 1.9671 % ||T1||/||T2|| : 5.5561 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 | | 0.906304 | | 1 1 | 2 4 | 38 | | -0.311356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.040190 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.038553 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.037247 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.042216 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.042742 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.046745 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.037247 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.042216 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.042742 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.046745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7438 % Double Excitation Contribution (+/-): 0.9693 % / 1.2869 % ||T1||/||T2|| : 6.5820 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 | | 0.642866 | | 2 2 | 2 1 | 50 | | -0.247877 | | 3 3 | 1 1 | 54 | | 0.642866 | | 3 3 | 2 1 | 55 | | -0.247877 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034665 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.040970 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5777 % Double Excitation Contribution (+/-): 0.6842 % / 1.7381 % ||T1||/||T2|| : 6.3469 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 | | 0.654265 | | 2 2 | 2 1 | 50 | | -0.227811 | | 3 3 | 1 1 | 54 | | -0.654265 | | 3 3 | 2 1 | 55 | | 0.227811 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.035958 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.046052 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.033173 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.031799 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.033173 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.031799 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.035958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197563 Printed all double excitations greater than 0.031128 ******************************************************************************* -------------------------- 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 0.2174451193 5.9169826868 2 0.2836652325 7.7189236280 3 0.3082190193 8.3870661541 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.924102638101402 @@ 2 2 -106.857882524953951 @@ 2 3 -106.833328738167580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3897 % Double Excitation Contribution : 7.6103 % ||T1||/||T2|| : 3.4843 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 | | 0.888914 | | 1 2 | 2 1 | 22 | | -0.300508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.067846 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.063323 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.076648 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.097099 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.099786 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060559 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.063736 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.081227 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.086985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192239 Printed all double excitations greater than 0.055173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5074 % Double Excitation Contribution : 7.4926 % ||T1||/||T2|| : 3.5138 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 | | 0.911139 | | 2 1 | 2 4 | 17 | | -0.292802 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.072827 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.081597 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.094973 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059413 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.066128 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.078846 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.093251 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059397 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.080866 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.076457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.192362 Printed all double excitations greater than 0.054745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0198 % Double Excitation Contribution : 6.9802 % ||T1||/||T2|| : 3.6505 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 | | 0.263069 | | 1 2 | 2 1 | 22 | | 0.883574 | | 1 2 | 3 1 | 23 | | 0.236446 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.063194 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.071166 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.079204 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.099272 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.061028 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.059638 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.067792 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.083556 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.055313 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.060947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192894 Printed all double excitations greater than 0.052840 ******************************************************************************* -------------------------- 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 0.2168631335 5.9011460465 2 0.2824398924 7.6855804278 3 0.3047776666 8.2934221836 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.924684623939811 @@ 2 2 -106.859107865052323 @@ 2 3 -106.836770090867944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3029 % Double Excitation Contribution (+/-): 0.8428 % / 1.8543 % ||T1||/||T2|| : 6.0064 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 | | 0.905212 | | 1 2 | 2 1 | 22 | | -0.324405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.034410 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.034778 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.044570 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.050366 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.036060 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.041272 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.040860 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.044246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.032846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1061 % Double Excitation Contribution (+/-): 1.0197 % / 1.8742 % ||T1||/||T2|| : 5.7927 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 | | 0.927012 | | 2 1 | 2 4 | 17 | | -0.314505 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.040003 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043845 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047830 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.036949 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.040018 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043291 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047330 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.040804 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.039045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197085 Printed all double excitations greater than 0.034023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4882 % Double Excitation Contribution (+/-): 0.7774 % / 1.7344 % ||T1||/||T2|| : 6.2300 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 | | 0.287272 | | 1 2 | 2 1 | 22 | | 0.889277 | | 1 2 | 3 1 | 23 | | 0.252218 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.032904 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.039386 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.046362 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.033821 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.037008 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.041817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197472 Printed all double excitations greater than 0.031697 ******************************************************************************* -------------------------- 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 0.2174451193 5.9169826868 2 0.2836652325 7.7189236280 3 0.3082190193 8.3870661541 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.924102638101402 @@ 3 2 -106.857882524953951 @@ 3 3 -106.833328738167580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3897 % Double Excitation Contribution : 7.6103 % ||T1||/||T2|| : 3.4843 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 | | 0.888914 | | 1 3 | 2 1 | 24 | | -0.300508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.086985 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.076648 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.097099 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.099786 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060559 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.067846 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.063323 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.063736 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.081227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192239 Printed all double excitations greater than 0.055173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5074 % Double Excitation Contribution : 7.4926 % ||T1||/||T2|| : 3.5138 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 | | 0.911139 | | 3 1 | 2 4 | 17 | | -0.292802 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.066128 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.078846 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.093251 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059397 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.072827 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.081597 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.094973 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059413 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.080866 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.076457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.192362 Printed all double excitations greater than 0.054745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0198 % Double Excitation Contribution : 6.9802 % ||T1||/||T2|| : 3.6505 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 | | 0.263069 | | 1 3 | 2 1 | 24 | | 0.883574 | | 1 3 | 3 1 | 25 | | 0.236446 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.060947 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.063194 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.059638 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.067792 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.083556 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.055313 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.071166 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.079204 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.099272 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.061028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192894 Printed all double excitations greater than 0.052840 ******************************************************************************* -------------------------- 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 0.2168631335 5.9011460465 2 0.2824398924 7.6855804278 3 0.3047776666 8.2934221836 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.924684623939811 @@ 3 2 -106.859107865052323 @@ 3 3 -106.836770090867944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3029 % Double Excitation Contribution (+/-): 0.8428 % / 1.8543 % ||T1||/||T2|| : 6.0064 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 | | 0.905212 | | 1 3 | 2 1 | 24 | | -0.324405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.044246 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.034778 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.044570 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.050366 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.034410 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.041272 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.036060 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.040860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.032846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1061 % Double Excitation Contribution (+/-): 1.0197 % / 1.8742 % ||T1||/||T2|| : 5.7927 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 | | 0.927012 | | 3 1 | 2 4 | 17 | | -0.314505 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.040018 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047330 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.040003 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043845 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047830 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.040804 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.039045 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.036949 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197085 Printed all double excitations greater than 0.034023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4882 % Double Excitation Contribution (+/-): 0.7774 % / 1.7344 % ||T1||/||T2|| : 6.2300 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 | | 0.287272 | | 1 3 | 2 1 | 24 | | 0.889277 | | 1 3 | 3 1 | 25 | | 0.252218 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.033821 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.041817 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.032904 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.039386 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.046362 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.037008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197472 Printed all double excitations greater than 0.031697 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 14 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 0.2872154249 7.8155292774 2 0.2887090151 7.8561719353 3 0.3894666162 10.5979257316 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.854332332557732 @@ 4 2 -106.852838742314773 @@ 4 3 -106.752081141189720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6301 % Double Excitation Contribution : 7.3699 % ||T1||/||T2|| : 3.5452 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 | | 0.643947 | | 2 3 | 2 1 | 15 | | -0.208686 | | 3 2 | 1 1 | 9 | | 0.643937 | | 3 2 | 2 1 | 10 | | -0.208682 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.055981 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.063495 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071585 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.056237 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063406 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.056237 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063405 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.055982 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.063495 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.192489 Printed all double excitations greater than 0.054295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9544 % Double Excitation Contribution : 7.0456 % ||T1||/||T2|| : 3.6323 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 | | -0.645562 | | 2 3 | 2 1 | 15 | | 0.207308 | | 3 2 | 1 1 | 9 | | 0.645621 | | 3 2 | 2 1 | 10 | | -0.207327 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.061957 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071366 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.055952 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063599 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.055957 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063605 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.061951 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.192826 Printed all double excitations greater than 0.053087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8443 % Double Excitation Contribution : 7.1557 % ||T1||/||T2|| : 3.6021 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 | | 0.206404 | | 2 3 | 2 1 | 15 | | 0.645267 | | 3 2 | 1 1 | 9 | | 0.206387 | | 3 2 | 2 1 | 10 | | 0.645209 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.061995 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.060463 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.067392 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.067989 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.061999 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.060468 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.067397 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.067995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.192711 Printed all double excitations greater than 0.053500 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 14 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 0.2852810676 7.7628927372 2 0.2881554463 7.8411085617 3 0.3872619044 10.5379324715 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.856266689874886 @@ 4 2 -106.853392311125972 @@ 4 3 -106.754285852999388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5777 % Double Excitation Contribution (+/-): 0.6843 % / 1.7380 % ||T1||/||T2|| : 6.3469 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 | | 0.654266 | | 2 3 | 2 1 | 15 | | -0.227803 | | 3 2 | 1 1 | 9 | | 0.654267 | | 3 2 | 2 1 | 10 | | -0.227804 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035955 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031807 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031807 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197563 Printed all double excitations greater than 0.031127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4285 % Double Excitation Contribution (+/-): 0.7144 % / 1.8571 % ||T1||/||T2|| : 6.1553 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 | | 0.660085 | | 2 3 | 2 1 | 15 | | -0.214534 | | 3 2 | 1 1 | 9 | | -0.660022 | | 3 2 | 2 1 | 10 | | 0.214514 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.032314 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036691 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032259 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.032256 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032317 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.032072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5063 % Double Excitation Contribution (+/-): 0.7412 % / 1.7525 % ||T1||/||T2|| : 6.2531 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 | | 0.226647 | | 2 3 | 2 1 | 15 | | 0.653614 | | 3 2 | 1 1 | 9 | | 0.226631 | | 3 2 | 2 1 | 10 | | 0.653583 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.033804 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.033805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031583 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 : -107.1415477574345516 Iter. 1: Coupled cluster CCSD energy : -107.1343763496039685 Iter. 2: Coupled cluster CCSD energy : -107.1365402591002578 Iter. 3: Coupled cluster CCSD energy : -107.1377839876419387 Iter. 4: Coupled cluster CCSD energy : -107.1377027793415806 Iter. 5: Coupled cluster CCSD energy : -107.1376747661984865 Iter. 6: Coupled cluster CCSD energy : -107.1376549169892911 Iter. 7: Coupled cluster CCSD energy : -107.1376461544964513 Iter. 8: Coupled cluster CCSD energy : -107.1376435998402883 Iter. 9: Coupled cluster CCSD energy : -107.1376438652836640 Iter. 10: Coupled cluster CCSD energy : -107.1376439180705944 Iter. 11: Coupled cluster CCSD energy : -107.1376439465660866 Iter. 12: Coupled cluster CCSD energy : -107.1376439440739574 CCSD energy converged to within 0.10D-07 is -107.137643944074 Final 2-norm of the CC vector function: 8.99359230D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9250041520 Total RSTAR energy: -107.1415477574 Total CCSD energy: -107.1376439441 +--------------------------------------------+ ! 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 0.2524130529 6.8685085614 2 0.3135362779 8.5317561225 3 0.3318887982 9.0311536033 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.885230891198333 @@ 1 2 -106.824107666142851 @@ 1 3 -106.805755145855599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4869 % Double Excitation Contribution : 4.5131 % ||T1||/||T2|| : 4.5997 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 | | 0.883765 | | 1 1 | 2 4 | 38 | | -0.347879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.053905 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.068960 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.051956 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.066801 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050059 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.051956 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.066801 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4832 % Double Excitation Contribution : 4.5168 % ||T1||/||T2|| : 4.5978 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 | | -0.634042 | | 2 2 | 2 1 | 50 | | 0.257098 | | 3 3 | 1 1 | 54 | | 0.634042 | | 3 3 | 2 1 | 55 | | -0.257098 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.058554 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.064700 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | -0.043598 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.043368 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.043368 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.058554 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.064700 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.043598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195431 Printed all double excitations greater than 0.042506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3208 % Double Excitation Contribution : 4.6792 % ||T1||/||T2|| : 4.5134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.295355 | | 2 2 | 1 1 | 49 | | 0.633418 | | 3 3 | 1 1 | 54 | | 0.633418 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.051348 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.060040 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.043305 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.051594 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.045841 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.045841 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.051348 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.060040 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.043305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195265 Printed all double excitations greater than 0.043263 -------------------------- 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 0.2504776878 6.8158445996 2 0.3027594020 8.2385024120 3 0.3096844208 8.4269417590 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.887166256244143 @@ 1 2 -106.834884542036448 @@ 1 3 -106.827959523246065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3687 % Double Excitation Contribution (+/-): 0.5012 % / 1.1302 % ||T1||/||T2|| : 7.7653 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 | | 0.887638 | | 1 1 | 2 4 | 38 | | -0.362751 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.034518 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.026213 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.027637 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.033656 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.026213 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.027637 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.033656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198362 Printed all double excitations greater than 0.025545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7147 % Double Excitation Contribution (+/-): 0.4987 % / 0.7866 % ||T1||/||T2|| : 8.7638 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 | | 0.616570 | | 2 2 | 2 1 | 50 | | -0.298985 | | 3 3 | 1 1 | 54 | | 0.616570 | | 3 3 | 2 1 | 55 | | -0.298985 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025907 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6032 % Double Excitation Contribution (+/-): 0.2976 % / 1.0992 % ||T1||/||T2|| : 8.4020 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 | | 0.633568 | | 2 2 | 2 1 | 50 | | -0.278639 | | 3 3 | 1 1 | 54 | | -0.633568 | | 3 3 | 2 1 | 55 | | 0.278639 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.027281 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.026361 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.023799 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.025471 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.023799 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.025471 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.027281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023637 ******************************************************************************* -------------------------- 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 0.2480907615 6.7508930298 2 0.3194092492 8.6915678011 3 0.3359448768 9.1415251169 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.889553182586468 @@ 2 2 -106.818234694841351 @@ 2 3 -106.801699067238644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2206 % Double Excitation Contribution : 4.7794 % ||T1||/||T2|| : 4.4635 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 | | 0.886294 | | 1 2 | 2 1 | 22 | | -0.340069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.050806 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.046443 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.067070 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.084464 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.061621 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.052782 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.065887 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.047361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195162 Printed all double excitations greater than 0.043724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5146 % Double Excitation Contribution : 4.4854 % ||T1||/||T2|| : 4.6146 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 | | 0.892311 | | 2 1 | 2 4 | 17 | | -0.373749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.052912 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.068959 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050478 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.049743 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.066518 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.049804 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.051616 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.068192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4860 % Double Excitation Contribution : 4.5140 % ||T1||/||T2|| : 4.5993 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 | | 0.296356 | | 1 2 | 2 1 | 22 | | 0.868297 | | 1 2 | 3 1 | 23 | | 0.287501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.050255 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.044523 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.058311 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.082598 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.061456 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.045244 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.062148 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.047356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042492 ******************************************************************************* -------------------------- 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 0.2453416262 6.6760852526 2 0.3168689695 8.6224432745 3 0.3315017005 9.0206201377 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.892302317895997 @@ 2 2 -106.820774974528334 @@ 2 3 -106.806142243604313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4619 % Double Excitation Contribution (+/-): 0.3753 % / 1.1628 % ||T1||/||T2|| : 8.0008 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 | | 0.887674 | | 1 2 | 2 1 | 22 | | -0.371108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | -0.025509 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.031350 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.041378 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.030654 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.026778 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.027325 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.033248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4759 % Double Excitation Contribution (+/-): 0.4365 % / 1.0877 % ||T1||/||T2|| : 8.0381 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 | | 0.894303 | | 2 1 | 2 4 | 17 | | -0.398419 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.026349 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033741 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025036 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.025088 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027797 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033492 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.024994 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.025631 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.034377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5463 % Double Excitation Contribution (+/-): 0.3488 % / 1.1048 % ||T1||/||T2|| : 8.2336 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 | | 0.333349 | | 1 2 | 2 1 | 22 | | 0.857974 | | 1 2 | 3 1 | 23 | | 0.303152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | -0.024888 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.028461 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.038146 | | 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.030006 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.024147 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.031064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024113 ******************************************************************************* -------------------------- 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 0.2480907615 6.7508930298 2 0.3194092492 8.6915678011 3 0.3359448768 9.1415251169 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.889553182586468 @@ 3 2 -106.818234694841351 @@ 3 3 -106.801699067238644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2206 % Double Excitation Contribution : 4.7794 % ||T1||/||T2|| : 4.4635 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 | | 0.886294 | | 1 3 | 2 1 | 24 | | -0.340069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.065887 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.047361 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.046443 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.067070 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.084464 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.061621 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.050806 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.052782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195162 Printed all double excitations greater than 0.043724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5146 % Double Excitation Contribution : 4.4854 % ||T1||/||T2|| : 4.6146 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 | | 0.892311 | | 3 1 | 2 4 | 17 | | -0.373749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.049743 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.066518 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.049804 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.052912 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.068959 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050478 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.051616 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.068192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4860 % Double Excitation Contribution : 4.5140 % ||T1||/||T2|| : 4.5993 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 | | 0.296356 | | 1 3 | 2 1 | 24 | | 0.868297 | | 1 3 | 3 1 | 25 | | 0.287501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.050255 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.045244 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.062148 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.047356 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.044523 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.058311 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.082598 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.061456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042492 ******************************************************************************* -------------------------- 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 0.2453416262 6.6760852526 2 0.3168689695 8.6224432745 3 0.3315017005 9.0206201377 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.892302317895997 @@ 3 2 -106.820774974528334 @@ 3 3 -106.806142243604313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4619 % Double Excitation Contribution (+/-): 0.3753 % / 1.1628 % ||T1||/||T2|| : 8.0008 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 | | 0.887674 | | 1 3 | 2 1 | 24 | | -0.371108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.033248 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.031350 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.041378 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.030654 | | 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | -0.025509 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.026778 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.027325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4759 % Double Excitation Contribution (+/-): 0.4365 % / 1.0877 % ||T1||/||T2|| : 8.0381 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 | | 0.894303 | | 3 1 | 2 4 | 17 | | -0.398419 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.025088 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033492 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.024994 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026349 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033741 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025036 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.025631 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.034377 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5463 % Double Excitation Contribution (+/-): 0.3488 % / 1.1048 % ||T1||/||T2|| : 8.2336 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 | | 0.333349 | | 1 3 | 2 1 | 24 | | 0.857974 | | 1 3 | 3 1 | 25 | | 0.303152 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | -0.024888 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.031064 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.028461 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.038146 | | 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.030006 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.024147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024113 ******************************************************************************* -------------------------- 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 0.3135363614 8.5317583940 2 0.3149582636 8.5704503210 3 0.4160112564 11.3202421326 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.824107582668702 @@ 4 2 -106.822685680472233 @@ 4 3 -106.721632687711121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1712 % Double Excitation Contribution : 4.8288 % ||T1||/||T2|| : 4.4395 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 | | 0.633009 | | 2 3 | 2 1 | 15 | | -0.256670 | | 3 2 | 1 1 | 9 | | 0.633009 | | 3 2 | 2 1 | 10 | | -0.256670 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.045827 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.059651 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.048243 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.048243 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.045827 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.059651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195111 Printed all double excitations greater than 0.043949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4563 % Double Excitation Contribution : 4.5437 % ||T1||/||T2|| : 4.5835 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 | | -0.634174 | | 2 3 | 2 1 | 15 | | 0.256480 | | 3 2 | 1 1 | 9 | | 0.634173 | | 3 2 | 2 1 | 10 | | -0.256480 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | -0.043150 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.043940 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.058865 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.043150 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.048039 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.048039 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.043940 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.058865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195403 Printed all double excitations greater than 0.042632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2525 % Double Excitation Contribution : 4.7475 % ||T1||/||T2|| : 4.4792 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 | | 0.268269 | | 2 3 | 2 1 | 15 | | 0.629685 | | 3 2 | 1 1 | 9 | | 0.268263 | | 3 2 | 2 1 | 10 | | 0.629669 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.044463 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.048499 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.050156 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.059476 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.044464 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.048500 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.050157 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.059478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195195 Printed all double excitations greater than 0.043578 ******************************************************************************* -------------------------- 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 0.3096795257 8.4268085549 2 0.3143040599 8.5526485335 3 0.4132321109 11.2446177384 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.827964418406239 @@ 4 2 -106.823339884143337 @@ 4 3 -106.724411833144046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6032 % Double Excitation Contribution (+/-): 0.2976 % / 1.0992 % ||T1||/||T2|| : 8.4018 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 | | 0.633567 | | 2 3 | 2 1 | 15 | | -0.278635 | | 3 2 | 1 1 | 9 | | 0.633567 | | 3 2 | 2 1 | 10 | | -0.278635 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029323 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5144 % Double Excitation Contribution (+/-): 0.3117 % / 1.1739 % ||T1||/||T2|| : 8.1434 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 | | 0.642945 | | 2 3 | 2 1 | 15 | | -0.262892 | | 3 2 | 1 1 | 9 | | -0.642947 | | 3 2 | 2 1 | 10 | | 0.262893 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.030197 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.030197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5193 % Double Excitation Contribution (+/-): 0.3399 % / 1.1409 % ||T1||/||T2|| : 8.1568 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 | | 0.293915 | | 2 3 | 2 1 | 15 | | 0.628175 | | 3 2 | 1 1 | 9 | | 0.293916 | | 3 2 | 2 1 | 10 | | 0.628177 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028850 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024337 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 : -107.1376439440739574 Iter. 1: Coupled cluster CC3 energy : -107.1414611566070079 Iter. 2: Coupled cluster CC3 energy : -107.1409811343065712 Iter. 3: Coupled cluster CC3 energy : -107.1410859704877367 Iter. 4: Coupled cluster CC3 energy : -107.1411220179928705 Iter. 5: Coupled cluster CC3 energy : -107.1411297409406558 Iter. 6: Coupled cluster CC3 energy : -107.1411291577424123 Iter. 7: Coupled cluster CC3 energy : -107.1411290178518669 Iter. 8: Coupled cluster CC3 energy : -107.1411290170676409 CC3 energy converged to within 0.10D-07 is -107.141129017068 Final 2-norm of the CC vector function: 5.16252471D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9250041520 Total RSTAR energy: -107.1376439441 Total CC3 energy: -107.1411290171 +--------------------------------------------+ ! 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= 0.331889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2492450233 6.7823020902 2 0.3147198143 8.5639617842 3 0.3303816585 8.9901422463 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.891883993813622 @@ 1 2 -106.826409202811519 @@ 1 3 -106.810747358532609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0144 % Double Excitation Contribution : 8.9856 % ||T1||/||T2|| : 3.1826 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 | | 0.865642 | | 1 1 | 2 4 | 38 | | -0.329018 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.084734 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070077 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.072176 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.093620 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.101911 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.072176 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.093620 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.101911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.190803 Printed all double excitations greater than 0.059952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6891 % Double Excitation Contribution : 7.3109 % ||T1||/||T2|| : 3.5607 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 | | -0.623303 | | 2 2 | 2 1 | 50 | | 0.256338 | | 3 3 | 1 1 | 54 | | 0.623303 | | 3 3 | 2 1 | 55 | | -0.256338 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.084419 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.082663 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.061461 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.061461 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.084419 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.082663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.192550 Printed all double excitations greater than 0.054077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2157 % Double Excitation Contribution : 8.7843 % ||T1||/||T2|| : 3.2224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.196360 | | 2 2 | 1 1 | 49 | | 0.638212 | | 3 3 | 1 1 | 54 | | 0.638212 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.080697 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.081255 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.096985 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.071757 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.068065 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.071757 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.068065 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.080697 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.081255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.191014 Printed all double excitations greater than 0.059277 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= 0.330382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249252 6.782480 2 0.314719 8.563927 3 0.330387 8.990276 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.810742452171496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0207 % Double Excitation Contribution : 8.9793 % ||T1||/||T2|| : 3.1838 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 | | 0.865676 | | 1 1 | 2 4 | 38 | | -0.329023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.084696 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070073 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.072130 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.093573 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.101878 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.072130 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.093573 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.101878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.190810 Printed all double excitations greater than 0.059931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6891 % Double Excitation Contribution : 7.3109 % ||T1||/||T2|| : 3.5607 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 | | -0.623303 | | 2 2 | 2 1 | 50 | | 0.256338 | | 3 3 | 1 1 | 54 | | 0.623303 | | 3 3 | 2 1 | 55 | | -0.256338 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.084419 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.082663 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.061461 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.061461 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.084419 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.082663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.192550 Printed all double excitations greater than 0.054077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2211 % Double Excitation Contribution : 8.7789 % ||T1||/||T2|| : 3.2235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.196364 | | 2 2 | 1 1 | 49 | | 0.638230 | | 3 3 | 1 1 | 54 | | 0.638230 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.080665 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.081236 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.096935 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.071727 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.068045 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.071727 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.068045 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.080665 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.081236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.191020 Printed all double excitations greater than 0.059258 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= 0.314719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249315 6.784215 2 0.314733 8.564318 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.826396098120341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0864 % Double Excitation Contribution : 8.9136 % ||T1||/||T2|| : 3.1967 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 | | 0.865982 | | 1 1 | 2 4 | 38 | | -0.329168 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.084343 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070115 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.071592 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.093036 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.101506 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.071592 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.093036 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.101506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.190878 Printed all double excitations greater than 0.059711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7240 % Double Excitation Contribution : 7.2760 % ||T1||/||T2|| : 3.5699 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 | | -0.623449 | | 2 2 | 2 1 | 50 | | 0.256326 | | 3 3 | 1 1 | 54 | | 0.623449 | | 3 3 | 2 1 | 55 | | -0.256326 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.084130 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.082496 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.061271 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.061271 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.084130 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.082496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.192587 Printed all double excitations greater than 0.053948 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249569 6.791115 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249569 6.791118 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 -106.891560008957839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3400 % Double Excitation Contribution : 8.6600 % ||T1||/||T2|| : 3.2477 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 | | 0.866999 | | 1 1 | 2 4 | 38 | | -0.330202 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.082927 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070226 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.069520 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.090942 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.100035 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.069520 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.090942 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.100035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191144 Printed all double excitations greater than 0.058856 -------------------------- 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= 0.309684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2478877134 6.7453678101 2 0.3057645738 8.3202772946 3 0.3117892124 8.4842160512 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.893241303673179 @@ 1 2 -106.835364443300293 @@ 1 3 -106.829339804664244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3411 % Double Excitation Contribution (+/-): 1.3505 % / 2.3083 % ||T1||/||T2|| : 5.1314 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 | | 0.883494 | | 1 1 | 2 4 | 38 | | -0.346543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.040533 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043206 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.047476 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.045396 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051788 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043206 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.047476 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.045396 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196307 Printed all double excitations greater than 0.038256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7511 % Double Excitation Contribution (+/-): 1.0445 % / 1.2043 % ||T1||/||T2|| : 6.5929 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 | | 0.615360 | | 2 2 | 2 1 | 50 | | -0.295979 | | 3 3 | 1 1 | 54 | | 0.615360 | | 3 3 | 2 1 | 55 | | -0.295979 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034257 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.041521 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034540 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.030749 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034540 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.030749 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197738 Printed all double excitations greater than 0.029992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5613 % Double Excitation Contribution (+/-): 0.5418 % / 1.8969 % ||T1||/||T2|| : 6.3249 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 | | 0.630259 | | 2 2 | 2 1 | 50 | | -0.277222 | | 3 3 | 1 1 | 54 | | -0.630259 | | 3 3 | 2 1 | 55 | | 0.277222 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.036028 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.045829 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038071 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.035326 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038071 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.035326 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.036028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197546 Printed all double excitations greater than 0.031233 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= 0.311789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247873 6.744970 2 0.305779 8.320666 3 0.311804 8.484613 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.829325206890289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3369 % Double Excitation Contribution (+/-): 1.3523 % / 2.3108 % ||T1||/||T2|| : 5.1283 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 | | 0.883477 | | 1 1 | 2 4 | 38 | | -0.346540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.040562 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043243 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.047512 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.045420 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051813 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043243 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.047512 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.045420 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196303 Printed all double excitations greater than 0.038278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7511 % Double Excitation Contribution (+/-): 1.0445 % / 1.2043 % ||T1||/||T2|| : 6.5929 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 | | 0.615361 | | 2 2 | 2 1 | 50 | | -0.295981 | | 3 3 | 1 1 | 54 | | 0.615361 | | 3 3 | 2 1 | 55 | | -0.295981 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034257 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.041521 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034540 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.030749 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034540 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.030749 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197738 Printed all double excitations greater than 0.029992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5613 % Double Excitation Contribution (+/-): 0.5418 % / 1.8969 % ||T1||/||T2|| : 6.3249 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 | | 0.630259 | | 2 2 | 2 1 | 50 | | -0.277222 | | 3 3 | 1 1 | 54 | | -0.630259 | | 3 3 | 2 1 | 55 | | 0.277222 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.036028 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.045829 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038071 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.035326 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038071 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.035326 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.036028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197546 Printed all double excitations greater than 0.031233 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= 0.305779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247913 6.746063 2 0.305766 8.320305 Converged root to diff. 0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.835363423081375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3485 % Double Excitation Contribution (+/-): 1.3477 % / 2.3038 % ||T1||/||T2|| : 5.1367 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 | | 0.883551 | | 1 1 | 2 4 | 38 | | -0.346526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.040479 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043151 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.047413 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.045354 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051743 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043151 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.047413 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.045354 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196315 Printed all double excitations greater than 0.038218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7540 % Double Excitation Contribution (+/-): 1.0430 % / 1.2030 % ||T1||/||T2|| : 6.5972 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 | | 0.615377 | | 2 2 | 2 1 | 50 | | -0.295969 | | 3 3 | 1 1 | 54 | | 0.615377 | | 3 3 | 2 1 | 55 | | -0.295969 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034234 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.041468 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034506 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.030731 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034506 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.030731 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.029973 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248106 6.751297 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248108 6.751352 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 -106.893021400433184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4606 % Double Excitation Contribution (+/-): 1.2965 % / 2.2429 % ||T1||/||T2|| : 5.2205 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 | | 0.883852 | | 1 1 | 2 4 | 38 | | -0.347257 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.039856 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.042094 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.046451 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.044633 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051051 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.042094 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.046451 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.044633 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.196429 Printed all double excitations greater than 0.037627 ******************************************************************************* -------------------------- 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= 0.335945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2476100225 6.7378114575 2 0.3184448721 8.6653257648 3 0.3379402200 9.1958211674 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.893518994528876 @@ 2 2 -106.822684144953499 @@ 2 3 -106.803188797032348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4437 % Double Excitation Contribution : 8.5563 % ||T1||/||T2|| : 3.2691 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 | | 0.868962 | | 1 2 | 2 1 | 22 | | -0.329085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.068542 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.074750 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.099976 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.112430 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060635 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.067647 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.088642 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.095613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191252 Printed all double excitations greater than 0.058502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7112 % Double Excitation Contribution : 8.2888 % ||T1||/||T2|| : 3.3263 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 | | 0.873933 | | 2 1 | 2 4 | 17 | | -0.367780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.072981 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.089333 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.100183 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.068690 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.086790 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.098041 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.077943 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191532 Printed all double excitations greater than 0.057581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3136 % Double Excitation Contribution : 7.6864 % ||T1||/||T2|| : 3.4655 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 | | 0.285820 | | 1 2 | 2 1 | 22 | | 0.855771 | | 1 2 | 3 1 | 23 | | 0.279530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.069732 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.086198 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.106859 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.061035 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.061048 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.074549 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.086941 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.057608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192160 Printed all double excitations greater than 0.055449 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= 0.337940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247606 6.737692 2 0.318438 8.665151 3 0.337938 9.195766 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.803190819452396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4372 % Double Excitation Contribution : 8.5628 % ||T1||/||T2|| : 3.2678 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 | | 0.868931 | | 1 2 | 2 1 | 22 | | -0.329064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.068580 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.074798 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.100025 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.112466 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060637 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.067696 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.088691 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.095648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191246 Printed all double excitations greater than 0.058525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7048 % Double Excitation Contribution : 8.2952 % ||T1||/||T2|| : 3.3249 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 | | 0.873895 | | 2 1 | 2 4 | 17 | | -0.367781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.073031 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.089383 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.100219 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.068740 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.086840 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.098077 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.077982 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191525 Printed all double excitations greater than 0.057603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3085 % Double Excitation Contribution : 7.6915 % ||T1||/||T2|| : 3.4643 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 | | 0.285798 | | 1 2 | 2 1 | 22 | | 0.855752 | | 1 2 | 3 1 | 23 | | 0.279521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.069770 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.086234 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.106888 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.061038 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.061087 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.074587 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.086970 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.057638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192155 Printed all double excitations greater than 0.055467 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= 0.318438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247644 6.738749 2 0.318480 8.666269 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.822649470128084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4994 % Double Excitation Contribution : 8.5006 % ||T1||/||T2|| : 3.2808 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 | | 0.869244 | | 1 2 | 2 1 | 22 | | -0.329163 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.068205 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.074347 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.099566 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.112130 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060675 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.067172 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.088165 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.095283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191311 Printed all double excitations greater than 0.058311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7670 % Double Excitation Contribution : 8.2330 % ||T1||/||T2|| : 3.3386 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 | | 0.874236 | | 2 1 | 2 4 | 17 | | -0.367818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.072528 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.088857 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099846 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.068204 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.086301 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097700 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.077616 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191590 Printed all double excitations greater than 0.057386 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247789 6.742681 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247789 6.742680 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 -106.893340088116332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7089 % Double Excitation Contribution : 8.2911 % ||T1||/||T2|| : 3.3258 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 | | 0.870216 | | 1 2 | 2 1 | 22 | | -0.329685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.066968 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.072841 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.098023 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.111000 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060795 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.065331 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.086302 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.093976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191530 Printed all double excitations greater than 0.057588 ******************************************************************************* -------------------------- 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= 0.331502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2458982982 6.6912330697 2 0.3165999806 8.6151237140 3 0.3339682732 9.0877389955 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.895230718839244 @@ 2 2 -106.824529036429851 @@ 2 3 -106.807160743885902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0082 % Double Excitation Contribution (+/-): 0.8436 % / 2.1482 % ||T1||/||T2|| : 5.6943 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 | | 0.884422 | | 1 2 | 2 1 | 22 | | -0.359224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.034675 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.036081 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048545 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.056094 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040461 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045252 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.042704 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.048676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9353 % Double Excitation Contribution (+/-): 0.9947 % / 2.0700 % ||T1||/||T2|| : 5.6241 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 | | 0.888547 | | 2 1 | 2 4 | 17 | | -0.394041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.043244 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041808 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049874 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.040762 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044010 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043817 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049783 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.039461 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3555 % Double Excitation Contribution (+/-): 0.7178 % / 1.9266 % ||T1||/||T2|| : 6.0675 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 | | 0.317852 | | 1 2 | 2 1 | 22 | | 0.858487 | | 1 2 | 3 1 | 23 | | 0.296970 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.032541 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.042592 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050370 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.033201 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.037200 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036257 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.043899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197338 Printed all double excitations greater than 0.032524 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= 0.333968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245888 6.690955 2 0.316591 8.614882 3 0.333966 9.087680 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.807162893919937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0049 % Double Excitation Contribution (+/-): 0.8445 % / 2.1506 % ||T1||/||T2|| : 5.6910 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 | | 0.884422 | | 1 2 | 2 1 | 22 | | -0.359176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.034698 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.036119 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048576 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.056115 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040491 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045290 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.042720 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.048701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196982 Printed all double excitations greater than 0.034613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9321 % Double Excitation Contribution (+/-): 0.9959 % / 2.0720 % ||T1||/||T2|| : 5.6210 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 | | 0.888525 | | 2 1 | 2 4 | 17 | | -0.394041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.043281 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041833 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049900 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.040793 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044043 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043841 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049805 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.039483 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.035031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3531 % Double Excitation Contribution (+/-): 0.7187 % / 1.9282 % ||T1||/||T2|| : 6.0647 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 | | 0.317820 | | 1 2 | 2 1 | 22 | | 0.858485 | | 1 2 | 3 1 | 23 | | 0.296960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.032567 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.042616 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050385 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.033226 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.037226 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036275 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.043915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197335 Printed all double excitations greater than 0.032538 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= 0.316591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245915 6.691677 2 0.316623 8.615748 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.824506110644933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0277 % Double Excitation Contribution (+/-): 0.8366 % / 2.1358 % ||T1||/||T2|| : 5.7134 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 | | 0.884521 | | 1 2 | 2 1 | 22 | | -0.359230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.034523 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.035906 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048356 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.055958 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040229 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045044 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.042540 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.048528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197005 Printed all double excitations greater than 0.034481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9557 % Double Excitation Contribution (+/-): 0.9871 % / 2.0572 % ||T1||/||T2|| : 5.6434 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 | | 0.888666 | | 2 1 | 2 4 | 17 | | -0.394029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.043037 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041652 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049727 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.040531 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.043791 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043662 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049626 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.039308 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034896 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246018 6.694502 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246019 6.694525 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 -106.895109736410916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1147 % Double Excitation Contribution (+/-): 0.8057 % / 2.0796 % ||T1||/||T2|| : 5.8015 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 | | 0.884759 | | 1 2 | 2 1 | 22 | | -0.359770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.035102 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.047510 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.055340 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.039180 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.044102 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.041808 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.047852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197094 Printed all double excitations greater than 0.033973 ******************************************************************************* -------------------------- 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= 0.335945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2476100225 6.7378114575 2 0.3184448721 8.6653257648 3 0.3379402200 9.1958211674 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.893518994528876 @@ 3 2 -106.822684144953499 @@ 3 3 -106.803188797032348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4437 % Double Excitation Contribution : 8.5563 % ||T1||/||T2|| : 3.2691 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 | | 0.868962 | | 1 3 | 2 1 | 24 | | -0.329085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.095613 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.074750 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.099976 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.112430 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060635 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.068542 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.067647 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.088642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191252 Printed all double excitations greater than 0.058502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7112 % Double Excitation Contribution : 8.2888 % ||T1||/||T2|| : 3.3263 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 | | 0.873933 | | 3 1 | 2 4 | 17 | | -0.367780 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.068690 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.086790 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.098041 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.072981 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.089333 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.100183 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.077943 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191532 Printed all double excitations greater than 0.057581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3136 % Double Excitation Contribution : 7.6864 % ||T1||/||T2|| : 3.4655 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 | | 0.285820 | | 1 3 | 2 1 | 24 | | 0.855771 | | 1 3 | 3 1 | 25 | | 0.279530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.057608 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.061048 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.074549 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.086941 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.069732 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.086198 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.106859 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.061035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192160 Printed all double excitations greater than 0.055449 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= 0.337940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247606 6.737692 2 0.318438 8.665151 3 0.337938 9.195766 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.803190819452396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4372 % Double Excitation Contribution : 8.5628 % ||T1||/||T2|| : 3.2678 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 | | 0.868931 | | 1 3 | 2 1 | 24 | | -0.329064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.095648 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.074798 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.100025 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.112466 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060637 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.068580 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.067696 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.088691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191246 Printed all double excitations greater than 0.058525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7048 % Double Excitation Contribution : 8.2952 % ||T1||/||T2|| : 3.3249 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 | | 0.873895 | | 3 1 | 2 4 | 17 | | -0.367781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.068740 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.086840 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.098077 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.073031 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.089383 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.100219 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.077982 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191525 Printed all double excitations greater than 0.057603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3085 % Double Excitation Contribution : 7.6915 % ||T1||/||T2|| : 3.4643 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 | | 0.285798 | | 1 3 | 2 1 | 24 | | 0.855752 | | 1 3 | 3 1 | 25 | | 0.279521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.057638 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.061087 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.074587 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.086970 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.069770 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.086234 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.106888 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.061038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192155 Printed all double excitations greater than 0.055467 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= 0.318438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247644 6.738749 2 0.318480 8.666269 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.822649470128084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4994 % Double Excitation Contribution : 8.5006 % ||T1||/||T2|| : 3.2808 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 | | 0.869244 | | 1 3 | 2 1 | 24 | | -0.329163 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.095283 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.074347 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.099566 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.112130 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060675 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.068205 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.067172 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.088165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191311 Printed all double excitations greater than 0.058311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7670 % Double Excitation Contribution : 8.2330 % ||T1||/||T2|| : 3.3386 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 | | 0.874236 | | 3 1 | 2 4 | 17 | | -0.367818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.068204 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.086301 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097700 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.072528 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.088857 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099846 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.077616 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191590 Printed all double excitations greater than 0.057386 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247789 6.742681 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247789 6.742680 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 -106.893340088116332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7089 % Double Excitation Contribution : 8.2911 % ||T1||/||T2|| : 3.3258 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 | | 0.870216 | | 1 3 | 2 1 | 24 | | -0.329685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.093976 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.072841 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.098023 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.111000 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060795 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.066968 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.065331 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.086302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191530 Printed all double excitations greater than 0.057588 ******************************************************************************* -------------------------- 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= 0.331502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2458982982 6.6912330697 2 0.3165999806 8.6151237140 3 0.3339682732 9.0877389955 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.895230718839244 @@ 3 2 -106.824529036429851 @@ 3 3 -106.807160743885902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0082 % Double Excitation Contribution (+/-): 0.8436 % / 2.1482 % ||T1||/||T2|| : 5.6943 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 | | 0.884422 | | 1 3 | 2 1 | 24 | | -0.359224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.048676 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.036081 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048545 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.056094 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.034675 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045252 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040461 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.042704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9353 % Double Excitation Contribution (+/-): 0.9947 % / 2.0700 % ||T1||/||T2|| : 5.6241 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 | | 0.888547 | | 3 1 | 2 4 | 17 | | -0.394041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044010 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049783 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.043244 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041808 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049874 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.039461 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035431 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.040762 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3555 % Double Excitation Contribution (+/-): 0.7178 % / 1.9266 % ||T1||/||T2|| : 6.0675 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 | | 0.317852 | | 1 3 | 2 1 | 24 | | 0.858487 | | 1 3 | 3 1 | 25 | | 0.296970 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.037200 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.043899 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.032541 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.042592 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050370 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.033201 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197338 Printed all double excitations greater than 0.032524 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= 0.333968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245888 6.690955 2 0.316591 8.614882 3 0.333966 9.087680 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.807162893919937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0049 % Double Excitation Contribution (+/-): 0.8445 % / 2.1506 % ||T1||/||T2|| : 5.6910 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 | | 0.884422 | | 1 3 | 2 1 | 24 | | -0.359176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.048701 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.036119 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048576 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.056115 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.034698 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045290 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040491 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.042720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196982 Printed all double excitations greater than 0.034613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9321 % Double Excitation Contribution (+/-): 0.9959 % / 2.0720 % ||T1||/||T2|| : 5.6210 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 | | 0.888525 | | 3 1 | 2 4 | 17 | | -0.394041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044043 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049805 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.043281 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041833 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049900 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.039483 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035438 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.040793 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.035031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3531 % Double Excitation Contribution (+/-): 0.7187 % / 1.9282 % ||T1||/||T2|| : 6.0647 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 | | 0.317820 | | 1 3 | 2 1 | 24 | | 0.858485 | | 1 3 | 3 1 | 25 | | 0.296960 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.037226 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.043915 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.032567 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.042616 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050385 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.033226 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197335 Printed all double excitations greater than 0.032538 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= 0.316591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245915 6.691677 2 0.316623 8.615748 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.824506110644933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0277 % Double Excitation Contribution (+/-): 0.8366 % / 2.1358 % ||T1||/||T2|| : 5.7134 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 | | 0.884521 | | 1 3 | 2 1 | 24 | | -0.359230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.048528 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.035906 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048356 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.055958 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.034523 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045044 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040229 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.042540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197005 Printed all double excitations greater than 0.034481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9557 % Double Excitation Contribution (+/-): 0.9871 % / 2.0572 % ||T1||/||T2|| : 5.6434 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 | | 0.888666 | | 3 1 | 2 4 | 17 | | -0.394029 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.043791 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049626 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.043037 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041652 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049727 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.039308 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035440 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.040531 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034896 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246018 6.694502 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246019 6.694525 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 -106.895109736410916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1147 % Double Excitation Contribution (+/-): 0.8057 % / 2.0796 % ||T1||/||T2|| : 5.8015 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 | | 0.884759 | | 1 3 | 2 1 | 24 | | -0.359770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.047852 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.035102 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.047510 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.055340 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.044102 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.039180 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.041808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197094 Printed all double excitations greater than 0.033973 ******************************************************************************* -------------------------- 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= 0.416011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3146418018 8.5618389563 2 0.3162411583 8.6053596621 3 0.4167223830 11.3395928718 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.826487215302876 @@ 4 2 -106.824887858745427 @@ 4 3 -106.724406634099935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8547 % Double Excitation Contribution : 8.1453 % ||T1||/||T2|| : 3.3581 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 | | 0.620477 | | 2 3 | 2 1 | 15 | | -0.255211 | | 3 2 | 1 1 | 9 | | 0.620477 | | 3 2 | 2 1 | 10 | | -0.255211 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.067220 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077926 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.061278 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067589 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061278 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067589 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067220 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191682 Printed all double excitations greater than 0.057080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0940 % Double Excitation Contribution : 7.9060 % ||T1||/||T2|| : 3.4130 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 | | -0.621981 | | 2 3 | 2 1 | 15 | | 0.253998 | | 3 2 | 1 1 | 9 | | 0.621981 | | 3 2 | 2 1 | 10 | | -0.253998 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066154 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077420 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061386 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.067697 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061386 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067697 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.066154 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.191931 Printed all double excitations greater than 0.056235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0076 % Double Excitation Contribution : 7.9924 % ||T1||/||T2|| : 3.3929 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 | | 0.262940 | | 2 3 | 2 1 | 15 | | 0.619036 | | 3 2 | 1 1 | 9 | | 0.262936 | | 3 2 | 2 1 | 10 | | 0.619026 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.064701 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.065867 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.068513 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.075945 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.064702 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.065868 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.068514 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.075946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056542 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= 0.416722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314641 8.561825 2 0.316241 8.605348 3 0.416722 11.339591 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 -106.724406686641913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8547 % Double Excitation Contribution : 8.1453 % ||T1||/||T2|| : 3.3581 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 | | 0.620476 | | 2 3 | 2 1 | 15 | | -0.255213 | | 3 2 | 1 1 | 9 | | 0.620476 | | 3 2 | 2 1 | 10 | | -0.255213 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.067220 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077925 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.061278 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067589 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061278 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067589 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067220 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191682 Printed all double excitations greater than 0.057080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0940 % Double Excitation Contribution : 7.9060 % ||T1||/||T2|| : 3.4130 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 | | -0.621981 | | 2 3 | 2 1 | 15 | | 0.253998 | | 3 2 | 1 1 | 9 | | 0.621981 | | 3 2 | 2 1 | 10 | | -0.253998 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066154 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077420 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061386 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.067697 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061386 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067697 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.066154 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.191931 Printed all double excitations greater than 0.056235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0076 % Double Excitation Contribution : 7.9924 % ||T1||/||T2|| : 3.3929 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 | | 0.262942 | | 2 3 | 2 1 | 15 | | 0.619035 | | 3 2 | 1 1 | 9 | | 0.262938 | | 3 2 | 2 1 | 10 | | 0.619025 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.064701 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.065867 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.068513 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.075945 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.064702 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.065868 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.068513 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.075946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056542 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= 0.316241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314734 8.564348 2 0.316316 8.607407 Converged root to diff. -0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.824812604300561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1021 % Double Excitation Contribution : 7.8979 % ||T1||/||T2|| : 3.4149 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 | | 0.621405 | | 2 3 | 2 1 | 15 | | -0.255347 | | 3 2 | 1 1 | 9 | | 0.621405 | | 3 2 | 2 1 | 10 | | -0.255347 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.065775 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076886 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.059643 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066440 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.059643 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066440 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.065775 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191940 Printed all double excitations greater than 0.056206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3489 % Double Excitation Contribution : 7.6511 % ||T1||/||T2|| : 3.4742 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 | | -0.622867 | | 2 3 | 2 1 | 15 | | 0.254263 | | 3 2 | 1 1 | 9 | | 0.622867 | | 3 2 | 2 1 | 10 | | -0.254263 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.064646 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076363 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059715 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.066523 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.059715 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066523 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.064646 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.076363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192197 Printed all double excitations greater than 0.055321 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314734 8.564346 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 -106.826395090853140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1053 % Double Excitation Contribution : 7.8947 % ||T1||/||T2|| : 3.4157 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 | | 0.621409 | | 2 3 | 2 1 | 15 | | -0.255365 | | 3 2 | 1 1 | 9 | | 0.621409 | | 3 2 | 2 1 | 10 | | -0.255365 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.065754 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076872 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.059626 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066425 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.059626 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066425 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.065754 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191943 Printed all double excitations greater than 0.056195 ******************************************************************************* -------------------------- 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= 0.413232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3117594711 8.4834067489 2 0.3157802100 8.5928166210 3 0.4144700163 11.2783028582 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.829369545977286 @@ 4 2 -106.825348807037727 @@ 4 3 -106.726659000725718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4672 % Double Excitation Contribution (+/-): 0.5645 % / 1.9683 % ||T1||/||T2|| : 6.2034 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 | | 0.630021 | | 2 3 | 2 1 | 15 | | -0.276975 | | 3 2 | 1 1 | 9 | | 0.630021 | | 3 2 | 2 1 | 10 | | -0.276975 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033336 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039090 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033499 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033499 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033336 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197451 Printed all double excitations greater than 0.031829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3369 % Double Excitation Contribution (+/-): 0.5996 % / 2.0635 % ||T1||/||T2|| : 6.0457 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 | | 0.638392 | | 2 3 | 2 1 | 15 | | -0.262914 | | 3 2 | 1 1 | 9 | | -0.638392 | | 3 2 | 2 1 | 10 | | 0.262914 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034554 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040096 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034100 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034100 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034554 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.032638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2691 % Double Excitation Contribution (+/-): 0.7202 % / 2.0107 % ||T1||/||T2|| : 5.9681 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 | | 0.286839 | | 2 3 | 2 1 | 15 | | 0.626497 | | 3 2 | 1 1 | 9 | | 0.286840 | | 3 2 | 2 1 | 10 | | 0.626498 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.033778 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.037645 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.033778 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.037645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033051 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= 0.414470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311769 8.483662 2 0.315790 8.593072 3 0.414479 11.278560 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.726649566818494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4672 % Double Excitation Contribution (+/-): 0.5645 % / 1.9683 % ||T1||/||T2|| : 6.2034 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 | | 0.630016 | | 2 3 | 2 1 | 15 | | -0.276986 | | 3 2 | 1 1 | 9 | | 0.630016 | | 3 2 | 2 1 | 10 | | -0.276986 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033336 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039090 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033499 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033499 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033336 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197451 Printed all double excitations greater than 0.031829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3369 % Double Excitation Contribution (+/-): 0.5996 % / 2.0635 % ||T1||/||T2|| : 6.0457 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 | | 0.638392 | | 2 3 | 2 1 | 15 | | -0.262914 | | 3 2 | 1 1 | 9 | | -0.638392 | | 3 2 | 2 1 | 10 | | 0.262914 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034554 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040096 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034100 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034100 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034554 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.032638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2691 % Double Excitation Contribution (+/-): 0.7202 % / 2.0107 % ||T1||/||T2|| : 5.9681 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 | | 0.286852 | | 2 3 | 2 1 | 15 | | 0.626492 | | 3 2 | 1 1 | 9 | | 0.286853 | | 3 2 | 2 1 | 10 | | 0.626492 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.033779 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.037645 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.033779 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.037645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033051 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= 0.315790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311792 8.484298 2 0.315840 8.594449 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.825288823294414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5562 % Double Excitation Contribution (+/-): 0.5431 % / 1.9007 % ||T1||/||T2|| : 6.3182 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 | | 0.630308 | | 2 3 | 2 1 | 15 | | -0.277076 | | 3 2 | 1 1 | 9 | | 0.630308 | | 3 2 | 2 1 | 10 | | -0.277076 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032563 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038536 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032892 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032892 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032563 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4278 % Double Excitation Contribution (+/-): 0.5766 % / 1.9957 % ||T1||/||T2|| : 6.1544 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 | | 0.638777 | | 2 3 | 2 1 | 15 | | -0.262846 | | 3 2 | 1 1 | 9 | | -0.638777 | | 3 2 | 2 1 | 10 | | 0.262846 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.033785 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039536 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033497 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.033497 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033785 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197411 Printed all double excitations greater than 0.032076 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311790 8.484233 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 -106.829339165217462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5592 % Double Excitation Contribution (+/-): 0.5423 % / 1.8985 % ||T1||/||T2|| : 6.3222 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 | | 0.630321 | | 2 3 | 2 1 | 15 | | -0.277079 | | 3 2 | 1 1 | 9 | | 0.630321 | | 3 2 | 2 1 | 10 | | -0.277079 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032529 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038514 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032873 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032873 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032529 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031246 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9250041520 Total MP2 energy: -107.1377549938 Total CC2 energy: -107.1415477574 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2124677 | 5.78154 | 46631.276 | 92.31 | | ^1A1 | 2 | 0.2872146 | 7.81551 | 63036.310 | 93.27 | | ^1A1 | 3 | 0.2952849 | 8.03511 | 64807.533 | 92.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2116109 | 5.75823 | 46443.230 | 96.86 | | ^3A1 | 2 | 0.2804940 | 7.63263 | 61561.325 | 97.74 | | ^3A1 | 3 | 0.2852808 | 7.76289 | 62611.899 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2174451 | 5.91698 | 47723.687 | 92.39 | | ^1B1 | 2 | 0.2836652 | 7.71892 | 62257.322 | 92.51 | | ^1B1 | 3 | 0.3082190 | 8.38707 | 67646.255 | 93.02 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2168631 | 5.90115 | 47595.956 | 97.30 | | ^3B1 | 2 | 0.2824399 | 7.68558 | 61988.391 | 97.11 | | ^3B1 | 3 | 0.3047777 | 8.29342 | 66890.965 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2174451 | 5.91698 | 47723.687 | 92.39 | | ^1B2 | 2 | 0.2836652 | 7.71892 | 62257.322 | 92.51 | | ^1B2 | 3 | 0.3082190 | 8.38707 | 67646.255 | 93.02 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2168631 | 5.90115 | 47595.956 | 97.30 | | ^3B2 | 2 | 0.2824399 | 7.68558 | 61988.391 | 97.11 | | ^3B2 | 3 | 0.3047777 | 8.29342 | 66890.965 | 97.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2872154 | 7.81553 | 63036.499 | 92.63 | | ^1A2 | 2 | 0.2887090 | 7.85617 | 63364.304 | 92.95 | | ^1A2 | 3 | 0.3894666 | 10.59793 | 85478.041 | 92.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2852811 | 7.76289 | 62611.957 | 97.58 | | ^3A2 | 2 | 0.2881554 | 7.84111 | 63242.810 | 97.43 | | ^3A2 | 3 | 0.3872619 | 10.53793 | 84994.163 | 97.51 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9290800302 2 ^1A1 -106.8543331947 3 ^1A1 -106.8462629066 1 ^3A1 -106.9299368314 2 ^3A1 -106.8610537215 3 ^3A1 -106.8562669538 1 ^1B1 -106.9241026381 2 ^1B1 -106.8578825250 3 ^1B1 -106.8333287382 1 ^3B1 -106.9246846239 2 ^3B1 -106.8591078651 3 ^3B1 -106.8367700909 1 ^1B2 -106.9241026381 2 ^1B2 -106.8578825250 3 ^1B2 -106.8333287382 1 ^3B2 -106.9246846239 2 ^3B2 -106.8591078651 3 ^3B2 -106.8367700909 1 ^1A2 -106.8543323326 2 ^1A2 -106.8528387423 3 ^1A2 -106.7520811412 1 ^3A2 -106.8562666899 2 ^3A2 -106.8533923111 3 ^3A2 -106.7542858530 Total SCF energy: -106.9250041520 Total RSTAR energy: -107.1415477574 Total CCSD energy: -107.1376439441 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2524131 | 6.86851 | 55398.261 | 95.49 | | ^1A1 | 2 | 0.3135363 | 8.53176 | 68813.258 | 95.48 | | ^1A1 | 3 | 0.3318888 | 9.03115 | 72841.171 | 95.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2504777 | 6.81584 | 54973.498 | 98.37 | | ^3A1 | 2 | 0.3027594 | 8.23850 | 66448.008 | 98.71 | | ^3A1 | 3 | 0.3096844 | 8.42694 | 67967.873 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2480908 | 6.75089 | 54449.628 | 95.22 | | ^1B1 | 2 | 0.3194092 | 8.69157 | 70102.227 | 95.51 | | ^1B1 | 3 | 0.3359449 | 9.14153 | 73731.377 | 95.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2453416 | 6.67609 | 53846.262 | 98.46 | | ^3B1 | 2 | 0.3168690 | 8.62244 | 69544.700 | 98.48 | | ^3B1 | 3 | 0.3315017 | 9.02062 | 72756.213 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2480908 | 6.75089 | 54449.628 | 95.22 | | ^1B2 | 2 | 0.3194092 | 8.69157 | 70102.227 | 95.51 | | ^1B2 | 3 | 0.3359449 | 9.14153 | 73731.377 | 95.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2453416 | 6.67609 | 53846.262 | 98.46 | | ^3B2 | 2 | 0.3168690 | 8.62244 | 69544.700 | 98.48 | | ^3B2 | 3 | 0.3315017 | 9.02062 | 72756.213 | 98.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3135364 | 8.53176 | 68813.277 | 95.17 | | ^1A2 | 2 | 0.3149583 | 8.57045 | 69125.348 | 95.46 | | ^1A2 | 3 | 0.4160113 | 11.32024 | 91303.916 | 95.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3096795 | 8.42681 | 67966.799 | 98.60 | | ^3A2 | 2 | 0.3143041 | 8.55265 | 68981.767 | 98.51 | | ^3A2 | 3 | 0.4132321 | 11.24462 | 90693.964 | 98.52 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8852308912 2 ^1A1 -106.8241076661 3 ^1A1 -106.8057551459 1 ^3A1 -106.8871662562 2 ^3A1 -106.8348845420 3 ^3A1 -106.8279595232 1 ^1B1 -106.8895531826 2 ^1B1 -106.8182346948 3 ^1B1 -106.8016990672 1 ^3B1 -106.8923023179 2 ^3B1 -106.8207749745 3 ^3B1 -106.8061422436 1 ^1B2 -106.8895531826 2 ^1B2 -106.8182346948 3 ^1B2 -106.8016990672 1 ^3B2 -106.8923023179 2 ^3B2 -106.8207749745 3 ^3B2 -106.8061422436 1 ^1A2 -106.8241075827 2 ^1A2 -106.8226856805 3 ^1A2 -106.7216326877 1 ^3A2 -106.8279644184 2 ^3A2 -106.8233398841 3 ^3A2 -106.7244118331 Total SCF energy: -106.9250041520 Total RSTAR energy: -107.1376439441 Total CC3 energy: -107.1411290171 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2495690 | 6.79112 | 54774.066 | 91.34 | | ^1A1 | 2 | 0.3147329 | 8.56432 | 69075.891 | 92.72 | | ^1A1 | 3 | 0.3303866 | 8.99028 | 72511.469 | 91.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2481076 | 6.75135 | 54453.327 | 96.46 | | ^3A1 | 2 | 0.3057656 | 8.32031 | 67107.790 | 97.75 | | ^3A1 | 3 | 0.3118038 | 8.48461 | 68433.026 | 97.56 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2477889 | 6.74268 | 54383.383 | 91.71 | | ^1B1 | 2 | 0.3184795 | 8.66627 | 69898.181 | 91.77 | | ^1B1 | 3 | 0.3379382 | 9.19577 | 74168.861 | 92.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2460193 | 6.69453 | 53994.990 | 97.11 | | ^3B1 | 2 | 0.3166229 | 8.61575 | 69490.695 | 96.96 | | ^3B1 | 3 | 0.3339661 | 9.08768 | 73297.091 | 97.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2477889 | 6.74268 | 54383.383 | 91.71 | | ^1B2 | 2 | 0.3184795 | 8.66627 | 69898.181 | 91.77 | | ^1B2 | 3 | 0.3379382 | 9.19577 | 74168.861 | 92.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2460193 | 6.69453 | 53994.990 | 97.11 | | ^3B2 | 2 | 0.3166229 | 8.61575 | 69490.695 | 96.96 | | ^3B2 | 3 | 0.3339661 | 9.08768 | 73297.091 | 97.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3147339 | 8.56435 | 69076.112 | 92.11 | | ^1A2 | 2 | 0.3163164 | 8.60741 | 69423.427 | 92.35 | | ^1A2 | 3 | 0.4167223 | 11.33959 | 91459.979 | 92.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3117899 | 8.48423 | 68429.962 | 97.56 | | ^3A2 | 2 | 0.3158402 | 8.59445 | 69318.909 | 97.43 | | ^3A2 | 3 | 0.4144795 | 11.27856 | 90967.724 | 97.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8915600090 2 ^1A1 -106.8263960981 3 ^1A1 -106.8107424522 1 ^3A1 -106.8930214004 2 ^3A1 -106.8353634231 3 ^3A1 -106.8293252069 1 ^1B1 -106.8933400881 2 ^1B1 -106.8226494701 3 ^1B1 -106.8031908195 1 ^3B1 -106.8951097364 2 ^3B1 -106.8245061106 3 ^3B1 -106.8071628939 1 ^1B2 -106.8933400881 2 ^1B2 -106.8226494701 3 ^1B2 -106.8031908195 1 ^3B2 -106.8951097364 2 ^3B2 -106.8245061106 3 ^3B2 -106.8071628939 1 ^1A2 -106.8263950909 2 ^1A2 -106.8248126043 3 ^1A2 -106.7244066866 1 ^3A2 -106.8293391652 2 ^3A2 -106.8252888233 3 ^3A2 -106.7266495668 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1000.771 137.930 Date and time (Linux) : Wed Oct 9 16:43:43 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 41 seconds Total wall time used in DALTON: 2 minutes 18 seconds Date and time (Linux) : Wed Oct 9 16:43:43 2019 Host name : nazare062.cluster