************************************************************************ *************** 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 16:45:20 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.62030285 Isotope 1 3 : 0.00000000 0.00000000 -1.67969715 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 -1.6796971471 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6203028529 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.590161 0.000000 1.000000 0.000000 IC 7.590161 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 66583.44 MHz ( 2.220984 cm-1) @ Nuclear repulsion energy : 11.739130434783 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 0.54363424 1.38178031 4.60912299 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.03 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 -26.383288 -2.576268 -1.558616 -0.685604 -0.180306 -0.105117 Huckel EWMO eigenvalues for symmetry : 2 -0.739660 -0.120340 Huckel EWMO eigenvalues for symmetry : 3 -0.739660 -0.120340 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:45:20 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 -Implicit frozen core calculation -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 -106.762390997 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.970763 @ MULPOP Li 0.65; F -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.836904128 6.65D-01 -7.45D-02 4 1 1 0 Virial theorem: -V/T = 2.002535 @ MULPOP Li 0.54; F -0.54; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.854485370 8.75D-02 -1.76D-02 4 1 1 0 Virial theorem: -V/T = 1.991892 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.855829348 2.45D-02 -1.34D-03 4 1 1 0 Virial theorem: -V/T = 1.992457 @ MULPOP Li 0.63; F -0.63; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.855971230 4.71D-03 -1.42D-04 4 1 1 0 Virial theorem: -V/T = 1.992413 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 6 -106.855976721 8.32D-04 -5.49D-06 4 1 1 0 Virial theorem: -V/T = 1.992409 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 7 -106.855976831 1.85D-04 -1.11D-07 4 1 1 0 Virial theorem: -V/T = 1.992419 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 8 -106.855976835 2.21D-05 -3.31D-09 4 1 1 0 Virial theorem: -V/T = 1.992417 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 9 -106.855976835 2.31D-06 -8.15D-11 4 1 1 0 Virial theorem: -V/T = 1.992417 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 10 -106.855976835 5.78D-07 -7.82D-13 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.855976834660 5.78D-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 -26.12693649 -2.42692665 -1.41397127 -0.52330839 0.00663749 0.08389807 0.15657916 0.31689268 0.37511783 0.51946124 0.78090940 1.81285694 2.43502932 4.08881483 4.11645699 8.37154663 2 B1 -0.51520805 0.05322187 0.21876622 0.45122857 1.84037227 4.08835799 3 B2 -0.51520805 0.05322187 0.21876622 0.45122857 1.84037227 4.08835799 4 A2 0.37511783 4.11645699 E(LUMO) : 0.00663749 au (symmetry 1) - E(HOMO) : -0.51520805 au (symmetry 3) ------------------------------------------ gap : 0.52184555 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: -106.855976834660 @ Nuclear repulsion: 11.739130434783 @ Electronic energy: -118.595107269443 @ Final gradient norm: 0.000000577663 Date and time (Linux) : Wed Oct 9 16:45:20 2019 Host name : nazare076.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0006 0.9858 0.2210 -0.2845 0.1431 0.1809 0.3146 2 Li :s 0.0015 0.0129 0.0345 -0.1530 0.0670 0.2352 1.0397 3 Li :s -0.0002 -0.0029 0.0029 -0.0610 -0.9153 -0.5423 -1.5171 4 Li :pz 0.0008 -0.0037 -0.0428 0.0475 0.1282 0.4495 -0.7428 5 Li :pz -0.0002 0.0018 0.0084 -0.0511 0.4745 -1.0690 0.3432 6 Li :dxx -0.0003 -0.0031 -0.0123 0.0536 0.0138 -0.0837 0.1117 7 Li :dyy -0.0003 -0.0031 -0.0123 0.0536 0.0138 -0.0837 0.1117 8 Li :dzz -0.0000 -0.0029 -0.0210 0.0267 -0.0122 0.0374 0.2129 9 F :s 1.0007 -0.0022 0.0106 -0.0051 -0.0045 0.0127 -0.0127 10 F :s 0.0044 0.0875 -0.9390 -0.0711 0.0183 0.1150 -0.0112 11 F :s -0.0026 -0.0140 -0.0391 0.0418 0.0545 -0.1291 0.1308 12 F :pz -0.0005 -0.0532 0.0556 -0.9670 0.0085 0.0594 0.0532 13 F :pz 0.0005 0.0151 0.0199 -0.0695 -0.0198 0.0629 -0.1155 Orbital 8 9 10 11 12 13 14 1 Li :s 0.3476 0.0000 0.4725 -1.4252 0.6938 -0.9073 0.1374 2 Li :s 0.8165 0.0000 1.1114 -5.0287 1.2034 -1.9393 0.1451 3 Li :s -0.7415 -0.0000 -0.5315 -0.1415 -0.1742 0.3325 0.0455 4 Li :pz 0.7840 -0.0000 1.3857 -0.4396 -0.1086 -1.0978 0.0096 5 Li :pz -0.4607 0.0000 -0.4507 0.2003 -0.0707 0.3240 -0.0158 6 Li :dxx 0.2581 -0.4997 -0.2875 1.2846 -0.1572 0.3574 -0.0449 7 Li :dyy 0.2581 0.4997 -0.2875 1.2846 -0.1572 0.3574 -0.0449 8 Li :dzz -0.3155 -0.0000 0.6804 1.2135 -0.4653 -0.0421 -0.0706 9 F :s -0.0028 0.0000 0.0722 -0.0273 -0.0013 -0.7575 0.0189 10 F :s -0.1596 0.0000 -0.1098 0.0106 -0.0013 -3.0699 0.1038 11 F :s -0.0903 -0.0000 -1.3990 0.5980 0.0952 4.9424 -0.0811 12 F :pz 0.1669 -0.0000 -0.1036 -0.0660 -1.3864 0.0204 -0.0819 13 F :pz 0.1243 0.0000 0.0103 -0.4524 2.0078 -0.2141 0.1361 14 F :dxx 0.0026 -0.0045 0.0265 -0.0088 -0.0113 -0.1484 0.2831 15 F :dyy 0.0026 0.0045 0.0265 -0.0088 -0.0113 -0.1484 0.2831 16 F :dzz -0.0035 -0.0000 0.0228 -0.0004 0.0144 -0.1563 -0.5860 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1585 0.1011 -1.2249 0.6416 -0.5406 0.1115 2 Li :px 0.0293 -1.0537 0.7246 -0.2250 0.1564 -0.0550 3 Li :dxz -0.0509 0.0986 0.3223 1.1282 -0.4734 0.0493 4 F :px -0.8984 0.0974 0.1926 -0.3006 -1.4087 0.0640 5 F :px -0.0430 -0.0128 0.0490 -0.4172 2.0757 -0.1133 6 F :dxz 0.0137 -0.0007 0.0042 0.0015 0.0196 1.0018 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1585 0.1011 -1.2249 0.6416 -0.5406 0.1115 2 Li :py 0.0293 -1.0537 0.7246 -0.2250 0.1564 -0.0550 3 Li :dyz -0.0509 0.0986 0.3223 1.1282 -0.4734 0.0493 4 F :py -0.8984 0.0974 0.1926 -0.3006 -1.4087 0.0640 5 F :py -0.0430 -0.0128 0.0490 -0.4172 2.0757 -0.1133 6 F :dyz 0.0137 -0.0007 0.0042 0.0015 0.0196 1.0018 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9995 -0.0610 2 F :dxy -0.0090 1.0013 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 16:45:20 2019 Host name : nazare076.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1269 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4269 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster MP2 energy : -107.0610012581700232 Iter. 1: Coupled cluster CC2 energy : -107.0607900481855523 Iter. 2: Coupled cluster CC2 energy : -107.0634837475489718 Iter. 3: Coupled cluster CC2 energy : -107.0644052499084466 Iter. 4: Coupled cluster CC2 energy : -107.0644182581079065 Iter. 5: Coupled cluster CC2 energy : -107.0644102397780131 Iter. 6: Coupled cluster CC2 energy : -107.0644173417424554 Iter. 7: Coupled cluster CC2 energy : -107.0644188948580506 Iter. 8: Coupled cluster CC2 energy : -107.0644183230236166 Iter. 9: Coupled cluster CC2 energy : -107.0644182674306961 Iter. 10: Coupled cluster CC2 energy : -107.0644183905696423 Iter. 11: Coupled cluster CC2 energy : -107.0644183667858158 Iter. 12: Coupled cluster CC2 energy : -107.0644183586467335 CC2 energy converged to within 0.10D-07 is -107.064418358647 Final 2-norm of the CC vector function: 1.24768398D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8559768347 Total MP2 energy: -107.0610012582 Total CC2 energy: -107.0644183586 +--------------------------------------------+ ! 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: 1334 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2154138121 5.8617080062 2 0.3054668326 8.3121753448 3 0.3161449006 8.6027403569 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.849004546509107 @@ 1 2 -106.758951526063839 @@ 1 3 -106.748273458021558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4903 % Double Excitation Contribution : 7.5097 % ||T1||/||T2|| : 3.5094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.880600 | | 1 1 | 2 2 | 14 | | 0.304551 | | 1 1 | 3 2 | 15 | | -0.210475 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.072020 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.071994 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.056767 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.086594 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.088833 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.057579 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.056767 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.086594 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.088833 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.057579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.192344 Printed all double excitations greater than 0.054808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8642 % Double Excitation Contribution : 7.1358 % ||T1||/||T2|| : 3.6075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.261780 | | 1 1 | 2 2 | 14 | | -0.883633 | | 1 1 | 3 2 | 15 | | -0.221964 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.064275 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.072131 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.074109 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.088315 | | 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | -0.058585 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.074109 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.088315 | | 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | -0.058585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192732 Printed all double excitations greater than 0.053426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5090 % Double Excitation Contribution : 6.4910 % ||T1||/||T2|| : 3.7955 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 | 25 | | -0.649435 | | 2 2 | 2 1 | 26 | | -0.202121 | | 3 3 | 1 1 | 30 | | 0.649435 | | 3 3 | 2 1 | 31 | | 0.202121 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.077275 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.071536 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.060786 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.060786 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.077275 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.071536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.193400 Printed all double excitations greater than 0.050955 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2147127807 5.8426319699 2 0.3024182252 8.2292185169 3 0.3089505273 8.4069715009 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.849705577966475 @@ 1 2 -106.762000133487163 @@ 1 3 -106.755467831323088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9722 % Double Excitation Contribution (+/-): 1.1148 % / 1.9130 % ||T1||/||T2|| : 5.6592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.897021 | | 1 1 | 2 2 | 14 | | 0.321445 | | 1 1 | 3 2 | 15 | | -0.212745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.035309 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.036667 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.038366 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.044127 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.041047 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.045191 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.038366 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.044127 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.041047 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.045191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196949 Printed all double excitations greater than 0.034801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1864 % Double Excitation Contribution (+/-): 1.0917 % / 1.7218 % ||T1||/||T2|| : 5.8772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.265655 | | 1 1 | 2 2 | 14 | | -0.884041 | | 1 1 | 3 2 | 15 | | -0.244607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.034097 | | 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | -0.036641 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.034388 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.036698 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.038693 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.043930 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.034388 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.036698 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.038693 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.043930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.033548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7987 % Double Excitation Contribution (+/-): 0.8816 % / 1.3197 % ||T1||/||T2|| : 6.6654 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 | 25 | | 0.632858 | | 2 2 | 2 1 | 26 | | 0.244255 | | 3 3 | 1 1 | 30 | | 0.632858 | | 3 3 | 2 1 | 31 | | 0.244255 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033215 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.035406 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029674 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2438741164 6.6361522792 2 0.2892439639 7.8707286318 3 0.3345930210 9.1047392472 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.820544242285848 @@ 2 2 -106.775174394755965 @@ 2 3 -106.729825337691864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8172 % Double Excitation Contribution : 7.1828 % ||T1||/||T2|| : 3.5947 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 | 11 | | 0.881463 | | 1 2 | 2 1 | 12 | | 0.310049 | | 1 2 | 3 1 | 13 | | -0.203611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.066697 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.099953 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.094839 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.057832 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.054957 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.058581 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.083269 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.082484 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.058765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.192683 Printed all double excitations greater than 0.053601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5770 % Double Excitation Contribution : 7.4230 % ||T1||/||T2|| : 3.5315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.916144 | | 2 1 | 2 2 | 7 | | 0.278210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.065185 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.086844 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.094685 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059768 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.059133 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.084273 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093023 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.071923 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.074410 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.192434 Printed all double excitations greater than 0.054490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2883 % Double Excitation Contribution : 6.7117 % ||T1||/||T2|| : 3.7282 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 | 11 | | -0.268709 | | 1 2 | 2 1 | 12 | | 0.885023 | | 1 2 | 3 1 | 13 | | 0.229521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.054033 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.059605 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.062825 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.082524 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.097255 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058659 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.052569 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.070697 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.081974 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.053305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193172 Printed all double excitations greater than 0.051814 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2429808664 6.6118457123 2 0.2879906297 7.8366236740 3 0.3313589332 9.0167352441 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.821437492210180 @@ 2 2 -106.776427728934394 @@ 2 3 -106.733059425397087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4981 % Double Excitation Contribution (+/-): 0.7760 % / 1.7260 % ||T1||/||T2|| : 6.2425 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 | 11 | | 0.895026 | | 1 2 | 2 1 | 12 | | 0.335499 | | 1 2 | 3 1 | 13 | | -0.201918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.045388 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.047579 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.036639 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042164 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.038522 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.041819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.031635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1153 % Double Excitation Contribution (+/-): 1.0205 % / 1.8642 % ||T1||/||T2|| : 5.8022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.931507 | | 2 1 | 2 2 | 7 | | 0.300856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.042833 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.043499 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047682 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.039227 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.042746 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042991 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047178 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.036512 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.037954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197094 Printed all double excitations greater than 0.033969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5849 % Double Excitation Contribution (+/-): 0.7448 % / 1.6703 % ||T1||/||T2|| : 6.3565 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 | 11 | | -0.295679 | | 1 2 | 2 1 | 12 | | 0.889597 | | 1 2 | 3 1 | 13 | | 0.243083 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.041125 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.045369 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.032335 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.035244 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036314 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.040988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197570 Printed all double excitations greater than 0.031081 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2438741164 6.6361522792 2 0.2892439639 7.8707286318 3 0.3345930210 9.1047392472 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.820544242285848 @@ 3 2 -106.775174394755965 @@ 3 3 -106.729825337691864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8172 % Double Excitation Contribution : 7.1828 % ||T1||/||T2|| : 3.5947 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 | 13 | | 0.881463 | | 1 3 | 2 1 | 14 | | 0.310049 | | 1 3 | 3 1 | 15 | | -0.203611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.054957 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.083269 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.082484 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.066697 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.099953 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.094839 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.057832 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.058581 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.058765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.192683 Printed all double excitations greater than 0.053601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5770 % Double Excitation Contribution : 7.4230 % ||T1||/||T2|| : 3.5315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.916144 | | 3 1 | 2 2 | 7 | | 0.278210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.059133 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.084273 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093023 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059740 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.065185 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.086844 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.094685 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059768 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.071923 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.074410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.192434 Printed all double excitations greater than 0.054490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2883 % Double Excitation Contribution : 6.7117 % ||T1||/||T2|| : 3.7282 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 | 13 | | -0.268709 | | 1 3 | 2 1 | 14 | | 0.885023 | | 1 3 | 3 1 | 15 | | 0.229521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.054033 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.059605 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.052569 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.070697 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.081974 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.053305 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.062825 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.082524 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.097255 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193172 Printed all double excitations greater than 0.051814 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2429808664 6.6118457123 2 0.2879906297 7.8366236740 3 0.3313589332 9.0167352441 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.821437492210180 @@ 3 2 -106.776427728934394 @@ 3 3 -106.733059425397087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4981 % Double Excitation Contribution (+/-): 0.7760 % / 1.7260 % ||T1||/||T2|| : 6.2425 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 | 13 | | 0.895026 | | 1 3 | 2 1 | 14 | | 0.335499 | | 1 3 | 3 1 | 15 | | -0.201918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042164 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.041819 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.045388 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.047579 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.038522 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.036639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.031635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1153 % Double Excitation Contribution (+/-): 1.0205 % / 1.8642 % ||T1||/||T2|| : 5.8022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.931507 | | 3 1 | 2 2 | 7 | | 0.300856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.042746 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047178 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.042833 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043499 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047682 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.036512 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.037954 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.039227 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197094 Printed all double excitations greater than 0.033969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5849 % Double Excitation Contribution (+/-): 0.7448 % / 1.6703 % ||T1||/||T2|| : 6.3565 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 | 13 | | -0.295679 | | 1 3 | 2 1 | 14 | | 0.889597 | | 1 3 | 3 1 | 15 | | 0.243083 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.035244 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.040988 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.041125 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.045369 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.032335 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197570 Printed all double excitations greater than 0.031081 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3161456620 8.6027610738 2 0.3176019941 8.6423898865 3 0.4222667503 11.4904627810 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.748272696690933 @@ 4 2 -106.746816364575295 @@ 4 3 -106.642151608366134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9932 % Double Excitation Contribution : 7.0068 % ||T1||/||T2|| : 3.6431 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 | 10 | | 0.647642 | | 2 3 | 2 1 | 11 | | 0.201557 | | 3 2 | 1 1 | 5 | | 0.647643 | | 3 2 | 2 1 | 6 | | 0.201559 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.066291 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.069954 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.058637 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.062009 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.058638 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.062008 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.066292 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.069953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.192866 Printed all double excitations greater than 0.052941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2712 % Double Excitation Contribution : 6.7288 % ||T1||/||T2|| : 3.7231 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 | 10 | | 0.649078 | | 2 3 | 2 1 | 11 | | 0.200263 | | 3 2 | 1 1 | 5 | | -0.649017 | | 3 2 | 2 1 | 6 | | -0.200244 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.065004 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.069747 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.058374 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.062168 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.058380 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.062174 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.065010 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.069754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193154 Printed all double excitations greater than 0.051880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3481 % Double Excitation Contribution : 6.6519 % ||T1||/||T2|| : 3.7461 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 | 10 | | -0.198566 | | 2 3 | 2 1 | 11 | | 0.649684 | | 3 2 | 1 1 | 5 | | -0.198698 | | 3 2 | 2 1 | 6 | | 0.650146 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.064466 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.063778 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.057017 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.069441 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.063735 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.056979 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.069399 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.064423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193234 Printed all double excitations greater than 0.051583 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3139012721 8.5416881193 2 0.3170728437 8.6279909718 3 0.4189586119 11.4004437569 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.750517086540484 @@ 4 2 -106.747345514972793 @@ 4 3 -106.645459746732598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6669 % Double Excitation Contribution (+/-): 0.6733 % / 1.6597 % ||T1||/||T2|| : 6.4701 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 | 10 | | 0.656001 | | 2 3 | 2 1 | 11 | | 0.223429 | | 3 2 | 1 1 | 5 | | 0.656020 | | 3 2 | 2 1 | 6 | | 0.223435 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.032413 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035034 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031020 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031019 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.032411 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.035033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5265 % Double Excitation Contribution (+/-): 0.7051 % / 1.7683 % ||T1||/||T2|| : 6.2793 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 | 10 | | -0.662650 | | 2 3 | 2 1 | 11 | | -0.207557 | | 3 2 | 1 1 | 5 | | 0.662677 | | 3 2 | 2 1 | 6 | | 0.207565 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.033709 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035790 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031513 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.031512 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033708 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.035788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7264 % Double Excitation Contribution (+/-): 0.6711 % / 1.6025 % ||T1||/||T2|| : 6.5562 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 | 10 | | -0.221904 | | 2 3 | 2 1 | 11 | | 0.655725 | | 3 2 | 1 1 | 5 | | -0.221972 | | 3 2 | 2 1 | 6 | | 0.655917 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.031930 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.031919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197713 Printed all double excitations greater than 0.030157 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.0644183586467335 Iter. 1: Coupled cluster CCSD energy : -107.0582994553678731 Iter. 2: Coupled cluster CCSD energy : -107.0603353187624407 Iter. 3: Coupled cluster CCSD energy : -107.0614456199497653 Iter. 4: Coupled cluster CCSD energy : -107.0613873700643950 Iter. 5: Coupled cluster CCSD energy : -107.0613701483506190 Iter. 6: Coupled cluster CCSD energy : -107.0613566495538009 Iter. 7: Coupled cluster CCSD energy : -107.0613501199324986 Iter. 8: Coupled cluster CCSD energy : -107.0613482385379029 Iter. 9: Coupled cluster CCSD energy : -107.0613490446585843 Iter. 10: Coupled cluster CCSD energy : -107.0613492034416083 Iter. 11: Coupled cluster CCSD energy : -107.0613494118005775 Iter. 12: Coupled cluster CCSD energy : -107.0613494159179169 CCSD energy converged to within 0.10D-07 is -107.061349415918 Final 2-norm of the CC vector function: 1.56311141D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8559768347 Total RSTAR energy: -107.0644183586 Total CCSD energy: -107.0613494159 +--------------------------------------------+ ! 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: 1334 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 0.2544422385 6.9237255120 2 0.3413607421 9.2888983075 3 0.3434356370 9.3453590710 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.806907177383621 @@ 1 2 -106.719988673817866 @@ 1 3 -106.717913778874717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4715 % Double Excitation Contribution : 4.5285 % ||T1||/||T2|| : 4.5916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.872089 | | 1 1 | 2 2 | 14 | | 0.353858 | | 1 1 | 3 2 | 15 | | -0.219492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.045005 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.065077 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.055499 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.065665 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050163 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.055499 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.065665 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195419 Printed all double excitations greater than 0.042560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5838 % Double Excitation Contribution : 4.4162 % ||T1||/||T2|| : 4.6523 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 | 25 | | -0.636872 | | 2 2 | 2 1 | 26 | | -0.251693 | | 3 3 | 1 1 | 30 | | 0.636872 | | 3 3 | 2 1 | 31 | | 0.251693 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.060533 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.063527 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | -0.042481 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.043342 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.043342 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.060533 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.063527 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.042481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195534 Printed all double excitations greater than 0.042030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6500 % Double Excitation Contribution : 4.3500 % ||T1||/||T2|| : 4.6892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.299299 | | 1 1 | 2 2 | 14 | | -0.843830 | | 1 1 | 3 2 | 15 | | -0.278105 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.063889 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.046411 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.062147 | | 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | -0.049228 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.046411 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.062147 | | 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | -0.049228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.195602 Printed all double excitations greater than 0.041713 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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 0.2525288290 6.8716589888 2 0.3295412571 8.9672737595 3 0.3389834868 9.2242099007 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.808820586960991 @@ 1 2 -106.731808158834539 @@ 1 3 -106.722365929096199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3613 % Double Excitation Contribution (+/-): 0.4974 % / 1.1413 % ||T1||/||T2|| : 7.7476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.876847 | | 1 1 | 2 2 | 14 | | 0.375073 | | 1 1 | 3 2 | 15 | | -0.218243 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.032540 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.028252 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.026887 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.033161 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.028252 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.026887 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.033161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7458 % Double Excitation Contribution (+/-): 0.4919 % / 0.7623 % ||T1||/||T2|| : 8.8731 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 | 25 | | 0.605901 | | 2 2 | 2 1 | 26 | | 0.297315 | | 3 3 | 1 1 | 30 | | 0.605901 | | 3 3 | 2 1 | 31 | | 0.297315 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025327 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4544 % Double Excitation Contribution (+/-): 0.4696 % / 1.0760 % ||T1||/||T2|| : 7.9812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.319954 | | 1 1 | 2 2 | 14 | | -0.847829 | | 1 1 | 3 2 | 15 | | -0.304840 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | -0.031825 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.031938 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.031938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024865 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.2717739612 7.3953456777 2 0.3258371971 8.8664811589 3 0.3610331043 9.8242105137 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.789575454674264 @@ 2 2 -106.735512218864145 @@ 2 3 -106.700316311615197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2970 % Double Excitation Contribution : 4.7030 % ||T1||/||T2|| : 4.5015 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 | 11 | | 0.876022 | | 1 2 | 2 1 | 12 | | 0.348901 | | 1 2 | 3 1 | 13 | | -0.211108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.071599 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.082248 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059380 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.056076 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.063880 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.045760 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.046620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195240 Printed all double excitations greater than 0.043373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5169 % Double Excitation Contribution : 4.4831 % ||T1||/||T2|| : 4.6158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.895736 | | 2 1 | 2 2 | 7 | | 0.365629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.057014 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.069173 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051354 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.053982 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.066868 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.044453 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.065582 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195465 Printed all double excitations greater than 0.042347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5572 % Double Excitation Contribution : 4.4428 % ||T1||/||T2|| : 4.6377 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 | 11 | | -0.298851 | | 1 2 | 2 1 | 12 | | 0.869229 | | 1 2 | 3 1 | 13 | | 0.282791 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.047150 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.062300 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.082020 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.059435 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.048419 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.061938 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.045992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195507 Printed all double excitations greater than 0.042156 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.2685200315 7.3068017448 2 0.3233062940 8.7976117837 3 0.3569544553 9.7132248292 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.792829384432252 @@ 2 2 -106.738043121911474 @@ 2 3 -106.704394960595465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5070 % Double Excitation Contribution (+/-): 0.3594 % / 1.1336 % ||T1||/||T2|| : 8.1227 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 | 11 | | 0.876161 | | 1 2 | 2 1 | 12 | | 0.380389 | | 1 2 | 3 1 | 13 | | -0.206272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.033150 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.040058 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.029404 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.028442 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.026325 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.032226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4629 % Double Excitation Contribution (+/-): 0.4453 % / 1.0918 % ||T1||/||T2|| : 8.0036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.897459 | | 2 1 | 2 2 | 7 | | 0.391441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.026777 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.026587 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033876 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025468 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.027197 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027827 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033633 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.033053 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5681 % Double Excitation Contribution (+/-): 0.3425 % / 1.0893 % ||T1||/||T2|| : 8.2969 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 | 11 | | -0.336405 | | 1 2 | 2 1 | 12 | | 0.859096 | | 1 2 | 3 1 | 13 | | 0.297103 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.030522 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.037883 | | 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.029107 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.024013 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.024184 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.030957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023932 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.2717739612 7.3953456777 2 0.3258371971 8.8664811589 3 0.3610331043 9.8242105137 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.789575454674264 @@ 3 2 -106.735512218864145 @@ 3 3 -106.700316311615197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2970 % Double Excitation Contribution : 4.7030 % ||T1||/||T2|| : 4.5015 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 | 13 | | 0.876022 | | 1 3 | 2 1 | 14 | | 0.348901 | | 1 3 | 3 1 | 15 | | -0.211108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.056076 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.063880 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.045760 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.071599 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.082248 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059380 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.046620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195240 Printed all double excitations greater than 0.043373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5169 % Double Excitation Contribution : 4.4831 % ||T1||/||T2|| : 4.6158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.895736 | | 3 1 | 2 2 | 7 | | 0.365629 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.053982 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.066868 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050685 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.057014 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.069173 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051354 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.044453 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.065582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195465 Printed all double excitations greater than 0.042347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5572 % Double Excitation Contribution : 4.4428 % ||T1||/||T2|| : 4.6377 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 | 13 | | -0.298851 | | 1 3 | 2 1 | 14 | | 0.869229 | | 1 3 | 3 1 | 15 | | 0.282791 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.047150 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.048419 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.061938 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.045992 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.062300 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.082020 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.059435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195507 Printed all double excitations greater than 0.042156 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.2685200315 7.3068017448 2 0.3233062940 8.7976117837 3 0.3569544553 9.7132248292 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.792829384432252 @@ 3 2 -106.738043121911474 @@ 3 3 -106.704394960595465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5070 % Double Excitation Contribution (+/-): 0.3594 % / 1.1336 % ||T1||/||T2|| : 8.1227 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 | 13 | | 0.876161 | | 1 3 | 2 1 | 14 | | 0.380389 | | 1 3 | 3 1 | 15 | | -0.206272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.028442 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.032226 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.033150 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.040058 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.029404 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.026325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4629 % Double Excitation Contribution (+/-): 0.4453 % / 1.0918 % ||T1||/||T2|| : 8.0036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.897459 | | 3 1 | 2 2 | 7 | | 0.391441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.027197 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033633 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025417 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.026777 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026587 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033876 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025468 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.033053 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5681 % Double Excitation Contribution (+/-): 0.3425 % / 1.0893 % ||T1||/||T2|| : 8.2969 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 | 13 | | -0.336405 | | 1 3 | 2 1 | 14 | | 0.859096 | | 1 3 | 3 1 | 15 | | 0.297103 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.024013 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.030957 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.030522 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.037883 | | 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.029107 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.024184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023932 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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 0.3413608811 9.2889020896 2 0.3428415750 9.3291938207 3 0.4456132595 12.1257536144 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.719988534825944 @@ 4 2 -106.718507840907989 @@ 4 3 -106.615736156376087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2967 % Double Excitation Contribution : 4.7033 % ||T1||/||T2|| : 4.5013 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 | 10 | | 0.635920 | | 2 3 | 2 1 | 11 | | 0.251307 | | 3 2 | 1 1 | 5 | | 0.635917 | | 3 2 | 2 1 | 6 | | 0.251306 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.049064 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.059012 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.047699 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.047699 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.049064 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.059012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195240 Printed all double excitations greater than 0.043374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5676 % Double Excitation Contribution : 4.4324 % ||T1||/||T2|| : 4.6434 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 | 10 | | 0.636967 | | 2 3 | 2 1 | 11 | | 0.251182 | | 3 2 | 1 1 | 5 | | -0.636972 | | 3 2 | 2 1 | 6 | | -0.251184 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.047339 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.058288 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.047515 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.047515 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.047339 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.058287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195517 Printed all double excitations greater than 0.042106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3516 % Double Excitation Contribution : 4.6484 % ||T1||/||T2|| : 4.5291 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 | 10 | | -0.261604 | | 2 3 | 2 1 | 11 | | 0.633319 | | 3 2 | 1 1 | 5 | | -0.261659 | | 3 2 | 2 1 | 6 | | 0.633453 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.058379 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.047989 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.047393 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.054177 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.047979 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.047383 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.054167 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.058367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195296 Printed all double excitations greater than 0.043121 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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 0.3372616483 9.1773562919 2 0.3421569796 9.3105650326 3 0.4417792738 12.0214255544 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.724087767592181 @@ 4 2 -106.719192436295401 @@ 4 3 -106.619570142151872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6335 % Double Excitation Contribution (+/-): 0.2935 % / 1.0729 % ||T1||/||T2|| : 8.4960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.634530 | | 2 3 | 2 1 | 11 | | 0.276933 | | 3 2 | 1 1 | 5 | | 0.634530 | | 3 2 | 2 1 | 6 | | 0.276933 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.023433 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.028967 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.023433 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.028967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5453 % Double Excitation Contribution (+/-): 0.3088 % / 1.1459 % ||T1||/||T2|| : 8.2307 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 | 10 | | -0.645215 | | 2 3 | 2 1 | 11 | | -0.258157 | | 3 2 | 1 1 | 5 | | 0.645215 | | 3 2 | 2 1 | 6 | | 0.258157 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.024745 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029859 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.024745 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.029859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5804 % Double Excitation Contribution (+/-): 0.3198 % / 1.0998 % ||T1||/||T2|| : 8.3331 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 | 10 | | -0.291281 | | 2 3 | 2 1 | 11 | | 0.629704 | | 3 2 | 1 1 | 5 | | -0.291280 | | 3 2 | 2 1 | 6 | | 0.629702 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.028235 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.028235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023830 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.0613494159179169 Iter. 1: Coupled cluster CC3 energy : -107.0649550021436482 Iter. 2: Coupled cluster CC3 energy : -107.0645116640323664 Iter. 3: Coupled cluster CC3 energy : -107.0646012919953591 Iter. 4: Coupled cluster CC3 energy : -107.0646302648453343 Iter. 5: Coupled cluster CC3 energy : -107.0646355843070978 Iter. 6: Coupled cluster CC3 energy : -107.0646350451723663 Iter. 7: Coupled cluster CC3 energy : -107.0646349483413218 Iter. 8: Coupled cluster CC3 energy : -107.0646349371467210 Iter. 9: Coupled cluster CC3 energy : -107.0646349258958878 Iter. 10: Coupled cluster CC3 energy : -107.0646349409649076 Iter. 11: Coupled cluster CC3 energy : -107.0646349398587489 CC3 energy converged to within 0.10D-07 is -107.064634939859 Final 2-norm of the CC vector function: 3.78387852D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8559768347 Total RSTAR energy: -107.0613494159 Total CC3 energy: -107.0646349399 +--------------------------------------------+ ! 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: 1334 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= 0.343436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2518012799 6.8518613728 2 0.3427392580 9.3264096330 3 0.3430981867 9.3361765799 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.812833659926042 @@ 1 2 -106.721895681869938 @@ 1 3 -106.721536753164386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2933 % Double Excitation Contribution : 8.7067 % ||T1||/||T2|| : 3.2381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.855840 | | 1 1 | 2 2 | 14 | | 0.336137 | | 1 1 | 3 2 | 15 | | -0.221588 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.069977 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.066615 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.063207 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096053 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.097823 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.063207 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096053 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.097823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191095 Printed all double excitations greater than 0.059014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0491 % Double Excitation Contribution : 6.9509 % ||T1||/||T2|| : 3.6588 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 | 25 | | -0.627261 | | 2 2 | 2 1 | 26 | | -0.250709 | | 3 3 | 1 1 | 30 | | 0.627261 | | 3 3 | 2 1 | 31 | | 0.250709 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084152 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.079660 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.059738 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.059738 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084152 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.079660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192924 Printed all double excitations greater than 0.052729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1253 % Double Excitation Contribution : 7.8747 % ||T1||/||T2|| : 3.4204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.280859 | | 1 1 | 2 2 | 14 | | -0.838224 | | 1 1 | 3 2 | 15 | | -0.267250 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.057417 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.065792 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.079503 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.090343 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.079503 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.090343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.191964 Printed all double excitations greater than 0.056124 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= 0.343098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251801 6.851857 2 0.342739 9.326399 3 0.343098 9.336159 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.721537400216405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2933 % Double Excitation Contribution : 8.7067 % ||T1||/||T2|| : 3.2381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.855840 | | 1 1 | 2 2 | 14 | | 0.336139 | | 1 1 | 3 2 | 15 | | -0.221587 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.069977 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.066615 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.063207 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096053 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.097823 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.063207 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096053 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.097823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191095 Printed all double excitations greater than 0.059014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0491 % Double Excitation Contribution : 6.9509 % ||T1||/||T2|| : 3.6588 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 | 25 | | -0.627261 | | 2 2 | 2 1 | 26 | | -0.250709 | | 3 3 | 1 1 | 30 | | 0.627261 | | 3 3 | 2 1 | 31 | | 0.250709 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084152 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.079660 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.059738 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.059738 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084152 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.079660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192924 Printed all double excitations greater than 0.052729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1253 % Double Excitation Contribution : 7.8747 % ||T1||/||T2|| : 3.4204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.280860 | | 1 1 | 2 2 | 14 | | -0.838223 | | 1 1 | 3 2 | 15 | | -0.267251 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.057417 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.065792 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.079503 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.090343 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.079503 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.090343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.191964 Printed all double excitations greater than 0.056124 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= 0.342739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251801 6.851851 2 0.342738 9.326387 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.721896519348533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2933 % Double Excitation Contribution : 8.7067 % ||T1||/||T2|| : 3.2381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.855840 | | 1 1 | 2 2 | 14 | | 0.336139 | | 1 1 | 3 2 | 15 | | -0.221587 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.069977 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.066615 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.063207 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096053 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.097823 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.063207 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096053 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.097823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191095 Printed all double excitations greater than 0.059014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0491 % Double Excitation Contribution : 6.9509 % ||T1||/||T2|| : 3.6588 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 | 25 | | -0.627261 | | 2 2 | 2 1 | 26 | | -0.250709 | | 3 3 | 1 1 | 30 | | 0.627261 | | 3 3 | 2 1 | 31 | | 0.250709 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084152 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.079660 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.059738 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.059738 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084152 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.079660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192924 Printed all double excitations greater than 0.052729 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252097 6.859918 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252098 6.859926 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 -106.812537291487104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6073 % Double Excitation Contribution : 8.3927 % ||T1||/||T2|| : 3.3038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.857118 | | 1 1 | 2 2 | 14 | | 0.337231 | | 1 1 | 3 2 | 15 | | -0.221646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.068449 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.066727 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.060853 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.093346 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.096020 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.060853 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.093346 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.096020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.191423 Printed all double excitations greater than 0.057940 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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= 0.338983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2503957458 6.8136148439 2 0.3326089134 9.0507489341 3 0.3396046485 9.2411125696 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.814239194045300 @@ 1 2 -106.732026026460517 @@ 1 3 -106.725030291368085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4630 % Double Excitation Contribution (+/-): 1.2648 % / 2.2722 % ||T1||/||T2|| : 5.2223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.873232 | | 1 1 | 2 2 | 14 | | 0.357791 | | 1 1 | 3 2 | 15 | | -0.224237 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.043702 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049359 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043142 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.049958 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.043702 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049359 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043142 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.049958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196431 Printed all double excitations greater than 0.037614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8501 % Double Excitation Contribution (+/-): 1.0020 % / 1.1479 % ||T1||/||T2|| : 6.7463 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 | 25 | | 0.601951 | | 2 2 | 2 1 | 26 | | 0.291644 | | 3 3 | 1 1 | 30 | | 0.601951 | | 3 3 | 2 1 | 31 | | 0.291644 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.032624 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.035700 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.033128 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.033128 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.032624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9252 % Double Excitation Contribution (+/-): 1.0714 % / 2.0034 % ||T1||/||T2|| : 5.6145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.298420 | | 1 1 | 2 2 | 14 | | -0.844022 | | 1 1 | 3 2 | 15 | | -0.290084 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.035161 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.041483 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.037336 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.046115 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.035161 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.041483 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.037336 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.046115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.196901 Printed all double excitations greater than 0.035070 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= 0.339605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250403 6.813802 2 0.332613 9.050862 3 0.339611 9.241282 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.725024075949065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4630 % Double Excitation Contribution (+/-): 1.2648 % / 2.2722 % ||T1||/||T2|| : 5.2223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.873231 | | 1 1 | 2 2 | 14 | | 0.357794 | | 1 1 | 3 2 | 15 | | -0.224236 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.043702 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049359 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043142 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.049958 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.043702 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049359 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043142 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.049958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196431 Printed all double excitations greater than 0.037614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8501 % Double Excitation Contribution (+/-): 1.0020 % / 1.1479 % ||T1||/||T2|| : 6.7464 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 | 25 | | 0.601959 | | 2 2 | 2 1 | 26 | | 0.291648 | | 3 3 | 1 1 | 30 | | 0.601959 | | 3 3 | 2 1 | 31 | | 0.291648 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.032624 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.035700 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.033128 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.033128 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.032624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9252 % Double Excitation Contribution (+/-): 1.0715 % / 2.0034 % ||T1||/||T2|| : 5.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.298426 | | 1 1 | 2 2 | 14 | | -0.844032 | | 1 1 | 3 2 | 15 | | -0.290089 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.035162 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.041484 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.037336 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.046115 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.035162 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.041484 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.037336 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.046115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.196901 Printed all double excitations greater than 0.035070 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= 0.332613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250424 6.814384 2 0.332608 9.050734 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.732026581886061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4739 % Double Excitation Contribution (+/-): 1.2602 % / 2.2659 % ||T1||/||T2|| : 5.2307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.873297 | | 1 1 | 2 2 | 14 | | 0.357794 | | 1 1 | 3 2 | 15 | | -0.224242 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.043604 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049260 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043070 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.049894 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.043604 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049260 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043070 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.049894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196442 Printed all double excitations greater than 0.037556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8542 % Double Excitation Contribution (+/-): 0.9997 % / 1.1460 % ||T1||/||T2|| : 6.7530 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 | 25 | | 0.601983 | | 2 2 | 2 1 | 26 | | 0.291634 | | 3 3 | 1 1 | 30 | | 0.601983 | | 3 3 | 2 1 | 31 | | 0.291634 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.032594 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.035632 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.033082 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.033082 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.032594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.197843 Printed all double excitations greater than 0.029297 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250649 6.820501 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250651 6.820564 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 -106.813983834526184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6109 % Double Excitation Contribution (+/-): 1.2000 % / 2.1891 % ||T1||/||T2|| : 5.3391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.873603 | | 1 1 | 2 2 | 14 | | 0.358828 | | 1 1 | 3 2 | 15 | | -0.223999 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042249 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.047997 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.042182 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.049037 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042249 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.047997 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.042182 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.049037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196582 Printed all double excitations greater than 0.036819 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.361033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2719157529 7.3992040246 2 0.3249098900 8.8412478500 3 0.3631393322 9.8815238911 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.792719186969563 @@ 2 2 -106.739725049873073 @@ 2 3 -106.701495607628360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9343 % Double Excitation Contribution : 8.0657 % ||T1||/||T2|| : 3.3761 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 | 11 | | 0.860973 | | 1 2 | 2 1 | 12 | | 0.338713 | | 1 2 | 3 1 | 13 | | -0.211629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.065867 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.102633 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.106795 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.058373 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.058459 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.056818 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.089520 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.089862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191765 Printed all double excitations greater than 0.056800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8356 % Double Excitation Contribution : 8.1644 % ||T1||/||T2|| : 3.3539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.879010 | | 2 1 | 2 2 | 7 | | 0.357586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.066532 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094047 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099253 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.062274 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.091528 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097168 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.067591 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.067101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191662 Printed all double excitations greater than 0.057147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6766 % Double Excitation Contribution : 7.3234 % ||T1||/||T2|| : 3.5574 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 | 11 | | -0.289250 | | 1 2 | 2 1 | 12 | | 0.858170 | | 1 2 | 3 1 | 13 | | 0.274858 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.062107 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.088609 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.104067 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.059045 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.075988 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.084429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192537 Printed all double excitations greater than 0.054124 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= 0.363139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271913 7.399127 2 0.324902 8.841032 3 0.363135 9.881396 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.701500308591605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9282 % Double Excitation Contribution : 8.0718 % ||T1||/||T2|| : 3.3747 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 | 11 | | 0.860950 | | 1 2 | 2 1 | 12 | | 0.338697 | | 1 2 | 3 1 | 13 | | -0.211622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.065911 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.102678 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.106823 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.058385 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.058499 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.056850 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.089564 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.089889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191758 Printed all double excitations greater than 0.056822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8293 % Double Excitation Contribution : 8.1707 % ||T1||/||T2|| : 3.3524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.878976 | | 2 1 | 2 2 | 7 | | 0.357576 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.066577 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094098 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099285 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.062321 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.091582 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097205 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.067624 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.067113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191655 Printed all double excitations greater than 0.057169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6717 % Double Excitation Contribution : 7.3283 % ||T1||/||T2|| : 3.5561 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 | 11 | | -0.289243 | | 1 2 | 2 1 | 12 | | 0.858157 | | 1 2 | 3 1 | 13 | | 0.274834 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.062146 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.088649 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.104090 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.059044 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.076031 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.084460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192532 Printed all double excitations greater than 0.054142 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= 0.324902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271962 7.400466 2 0.324981 8.843172 Converged root to diff. -0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.739654334439507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0286 % Double Excitation Contribution : 7.9714 % ||T1||/||T2|| : 3.3978 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 | 11 | | 0.861432 | | 1 2 | 2 1 | 12 | | 0.338887 | | 1 2 | 3 1 | 13 | | -0.211703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.065223 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.101891 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.106288 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.058449 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.057696 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.088650 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.089284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191863 Printed all double excitations greater than 0.056467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9420 % Double Excitation Contribution : 8.0580 % ||T1||/||T2|| : 3.3779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.879565 | | 2 1 | 2 2 | 7 | | 0.357673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.065744 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.093081 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.098605 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.061410 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.090531 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.096511 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.067036 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.067152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191773 Printed all double excitations greater than 0.056773 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272023 7.402131 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.792611638839972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1579 % Double Excitation Contribution : 7.8421 % ||T1||/||T2|| : 3.4281 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 | 11 | | 0.862031 | | 1 2 | 2 1 | 12 | | 0.339189 | | 1 2 | 3 1 | 13 | | -0.211768 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.064339 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.100868 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.105581 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.058531 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.056653 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.087453 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.088484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.191998 Printed all double excitations greater than 0.056007 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.356954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2697802090 7.3410929190 2 0.3229882677 8.7889578484 3 0.3594699492 9.7816748996 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.794854730872132 @@ 2 2 -106.741646672133811 @@ 2 3 -106.705164990661089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2418 % Double Excitation Contribution (+/-): 0.7628 % / 1.9954 % ||T1||/||T2|| : 5.9376 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 | 11 | | 0.873764 | | 1 2 | 2 1 | 12 | | 0.369407 | | 1 2 | 3 1 | 13 | | -0.209979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.049075 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.052888 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.040068 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.045635 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.039603 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.045646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197223 Printed all double excitations greater than 0.033216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9736 % Double Excitation Contribution (+/-): 0.9839 % / 2.0425 % ||T1||/||T2|| : 5.6606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.892687 | | 2 1 | 2 2 | 7 | | 0.385160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.045681 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041392 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049389 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.042474 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046376 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043058 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196950 Printed all double excitations greater than 0.034793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4888 % Double Excitation Contribution (+/-): 0.6745 % / 1.8367 % ||T1||/||T2|| : 6.2307 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 | 11 | | -0.322590 | | 1 2 | 2 1 | 12 | | 0.860007 | | 1 2 | 3 1 | 13 | | 0.290301 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.043893 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.048939 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.033680 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.037891 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.035131 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.042620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.031694 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= 0.359470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269801 7.341659 2 0.322979 8.788710 3 0.359489 9.782192 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.705145975122477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2418 % Double Excitation Contribution (+/-): 0.7628 % / 1.9954 % ||T1||/||T2|| : 5.9376 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 | 11 | | 0.873760 | | 1 2 | 2 1 | 12 | | 0.369417 | | 1 2 | 3 1 | 13 | | -0.209975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.049074 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.052888 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.040068 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.045634 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.039603 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.045646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197223 Printed all double excitations greater than 0.033216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9704 % Double Excitation Contribution (+/-): 0.9850 % / 2.0446 % ||T1||/||T2|| : 5.6576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.892664 | | 2 1 | 2 2 | 7 | | 0.385166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.045717 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041415 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049413 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.042505 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046409 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043080 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196947 Printed all double excitations greater than 0.034811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4888 % Double Excitation Contribution (+/-): 0.6745 % / 1.8367 % ||T1||/||T2|| : 6.2307 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 | 11 | | -0.322605 | | 1 2 | 2 1 | 12 | | 0.860001 | | 1 2 | 3 1 | 13 | | 0.290304 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.043892 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.048939 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.033679 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.037890 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.035131 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.042620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.031694 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= 0.322979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269794 7.341480 2 0.323037 8.790272 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.741598360866490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2774 % Double Excitation Contribution (+/-): 0.7504 % / 1.9722 % ||T1||/||T2|| : 5.9774 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 | 11 | | 0.873922 | | 1 2 | 2 1 | 12 | | 0.369486 | | 1 2 | 3 1 | 13 | | -0.210006 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.048704 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.052634 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039626 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.045220 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.039311 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.045369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197259 Printed all double excitations greater than 0.033001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0162 % Double Excitation Contribution (+/-): 0.9677 % / 2.0161 % ||T1||/||T2|| : 5.7022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.892904 | | 2 1 | 2 2 | 7 | | 0.385182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.045213 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041074 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049075 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.041958 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.045893 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042725 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034547 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269821 7.342197 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.794814168797615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3298 % Double Excitation Contribution (+/-): 0.7319 % / 1.9384 % ||T1||/||T2|| : 6.0374 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 | 11 | | 0.874088 | | 1 2 | 2 1 | 12 | | 0.369749 | | 1 2 | 3 1 | 13 | | -0.209948 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.048153 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.052255 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038949 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044613 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.038861 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.044951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197312 Printed all double excitations greater than 0.032682 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.361033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2719157529 7.3992040246 2 0.3249098900 8.8412478500 3 0.3631393322 9.8815238911 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.792719186969563 @@ 3 2 -106.739725049873073 @@ 3 3 -106.701495607628360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9343 % Double Excitation Contribution : 8.0657 % ||T1||/||T2|| : 3.3761 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 | 13 | | 0.860973 | | 1 3 | 2 1 | 14 | | 0.338713 | | 1 3 | 3 1 | 15 | | -0.211629 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.058459 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.089520 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.089862 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.065867 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.102633 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.106795 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.058373 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.056818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191765 Printed all double excitations greater than 0.056800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8356 % Double Excitation Contribution : 8.1644 % ||T1||/||T2|| : 3.3539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.879010 | | 3 1 | 2 2 | 7 | | 0.357586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.062274 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.091528 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097168 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.066532 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094047 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099253 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.067591 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.067101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191662 Printed all double excitations greater than 0.057147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6766 % Double Excitation Contribution : 7.3234 % ||T1||/||T2|| : 3.5574 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 | 13 | | -0.289250 | | 1 3 | 2 1 | 14 | | 0.858170 | | 1 3 | 3 1 | 15 | | 0.274858 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.075988 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.084429 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.062107 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.088609 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.104067 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.059045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192537 Printed all double excitations greater than 0.054124 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= 0.363139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271913 7.399127 2 0.324902 8.841032 3 0.363135 9.881396 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.701500308591605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9282 % Double Excitation Contribution : 8.0718 % ||T1||/||T2|| : 3.3747 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 | 13 | | 0.860950 | | 1 3 | 2 1 | 14 | | 0.338697 | | 1 3 | 3 1 | 15 | | -0.211622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.058499 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.089564 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.089889 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.065911 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.102678 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.106823 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.058385 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.056850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191758 Printed all double excitations greater than 0.056822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8293 % Double Excitation Contribution : 8.1707 % ||T1||/||T2|| : 3.3524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.878976 | | 3 1 | 2 2 | 7 | | 0.357576 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.062321 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.091582 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097205 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.066577 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094098 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099285 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.067624 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.067113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191655 Printed all double excitations greater than 0.057169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6717 % Double Excitation Contribution : 7.3283 % ||T1||/||T2|| : 3.5561 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 | 13 | | -0.289243 | | 1 3 | 2 1 | 14 | | 0.858157 | | 1 3 | 3 1 | 15 | | 0.274834 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.076031 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.084460 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.062146 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.088649 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.104090 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.059044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192532 Printed all double excitations greater than 0.054142 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= 0.324902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271962 7.400466 2 0.324981 8.843172 Converged root to diff. -0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.739654334439507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0286 % Double Excitation Contribution : 7.9714 % ||T1||/||T2|| : 3.3978 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 | 13 | | 0.861432 | | 1 3 | 2 1 | 14 | | 0.338887 | | 1 3 | 3 1 | 15 | | -0.211703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.057696 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.088650 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.089284 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.065223 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.101891 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.106288 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.058449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191863 Printed all double excitations greater than 0.056467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9420 % Double Excitation Contribution : 8.0580 % ||T1||/||T2|| : 3.3779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.879565 | | 3 1 | 2 2 | 7 | | 0.357673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.061410 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.090531 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.096511 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.065744 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.093081 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.098605 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.067036 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.067152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.191773 Printed all double excitations greater than 0.056773 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272023 7.402131 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.792611638839972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1579 % Double Excitation Contribution : 7.8421 % ||T1||/||T2|| : 3.4281 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 | 13 | | 0.862031 | | 1 3 | 2 1 | 14 | | 0.339189 | | 1 3 | 3 1 | 15 | | -0.211768 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.056653 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.087453 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.088484 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.064339 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.100868 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.105581 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.058531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.191998 Printed all double excitations greater than 0.056007 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.356954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2697802090 7.3410929190 2 0.3229882677 8.7889578484 3 0.3594699492 9.7816748996 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.794854730872132 @@ 3 2 -106.741646672133811 @@ 3 3 -106.705164990661103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2418 % Double Excitation Contribution (+/-): 0.7628 % / 1.9954 % ||T1||/||T2|| : 5.9376 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 | 13 | | 0.873764 | | 1 3 | 2 1 | 14 | | 0.369407 | | 1 3 | 3 1 | 15 | | -0.209979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.045635 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.045646 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.049075 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.052888 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.039603 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.040068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197223 Printed all double excitations greater than 0.033216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9736 % Double Excitation Contribution (+/-): 0.9839 % / 2.0425 % ||T1||/||T2|| : 5.6606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.892687 | | 3 1 | 2 2 | 7 | | 0.385160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046376 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049284 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.045681 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041392 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049389 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.042474 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196950 Printed all double excitations greater than 0.034793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4888 % Double Excitation Contribution (+/-): 0.6745 % / 1.8367 % ||T1||/||T2|| : 6.2307 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 | 13 | | -0.322590 | | 1 3 | 2 1 | 14 | | 0.860007 | | 1 3 | 3 1 | 15 | | 0.290301 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.037891 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.042620 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.043893 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.048939 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.033680 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.035131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.031694 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= 0.359470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269801 7.341659 2 0.322979 8.788710 3 0.359489 9.782192 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.705145975122477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2418 % Double Excitation Contribution (+/-): 0.7628 % / 1.9954 % ||T1||/||T2|| : 5.9376 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 | 13 | | 0.873760 | | 1 3 | 2 1 | 14 | | 0.369417 | | 1 3 | 3 1 | 15 | | -0.209975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.045634 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.045646 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.049074 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.052888 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.039603 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.040068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197223 Printed all double excitations greater than 0.033216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9704 % Double Excitation Contribution (+/-): 0.9850 % / 2.0446 % ||T1||/||T2|| : 5.6576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.892664 | | 3 1 | 2 2 | 7 | | 0.385166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046409 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049305 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.045717 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041415 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049413 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.042505 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196947 Printed all double excitations greater than 0.034811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4888 % Double Excitation Contribution (+/-): 0.6745 % / 1.8367 % ||T1||/||T2|| : 6.2307 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 | 13 | | -0.322605 | | 1 3 | 2 1 | 14 | | 0.860001 | | 1 3 | 3 1 | 15 | | 0.290304 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.037890 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.042620 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.043892 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.048939 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.033679 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.035131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.031694 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= 0.322979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269794 7.341480 2 0.323037 8.790272 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.741598360866490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2774 % Double Excitation Contribution (+/-): 0.7504 % / 1.9722 % ||T1||/||T2|| : 5.9774 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 | 13 | | 0.873922 | | 1 3 | 2 1 | 14 | | 0.369486 | | 1 3 | 3 1 | 15 | | -0.210006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.045220 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.045369 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.048704 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.052634 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.039311 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197259 Printed all double excitations greater than 0.033001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0162 % Double Excitation Contribution (+/-): 0.9677 % / 2.0161 % ||T1||/||T2|| : 5.7022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.892904 | | 3 1 | 2 2 | 7 | | 0.385182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.045893 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048958 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.045213 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041074 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049075 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.041958 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034547 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269821 7.342197 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.794814168797615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3298 % Double Excitation Contribution (+/-): 0.7319 % / 1.9384 % ||T1||/||T2|| : 6.0374 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 | 13 | | 0.874088 | | 1 3 | 2 1 | 14 | | 0.369749 | | 1 3 | 3 1 | 15 | | -0.209948 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044613 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.044951 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.048153 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.052255 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.038861 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197312 Printed all double excitations greater than 0.032682 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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= 0.445613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3426832968 9.3248868505 2 0.3443175571 9.3693573358 3 0.4467081790 12.1555478892 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.721951643096972 @@ 4 2 -106.720317382783961 @@ 4 3 -106.617926760832390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2959 % Double Excitation Contribution : 7.7041 % ||T1||/||T2|| : 3.4612 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 | 10 | | 0.624696 | | 2 3 | 2 1 | 11 | | 0.249728 | | 3 2 | 1 1 | 5 | | 0.624696 | | 3 2 | 2 1 | 6 | | 0.249728 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069670 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.075659 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062895 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.065321 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062895 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065321 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.069670 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.075659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192142 Printed all double excitations greater than 0.055513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5313 % Double Excitation Contribution : 7.4687 % ||T1||/||T2|| : 3.5198 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 | 10 | | 0.626131 | | 2 3 | 2 1 | 11 | | 0.248517 | | 3 2 | 1 1 | 5 | | -0.626130 | | 3 2 | 2 1 | 6 | | -0.248517 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068637 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.075176 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062988 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.065419 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062988 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065419 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.068637 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.075176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192386 Printed all double excitations greater than 0.054658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5170 % Double Excitation Contribution : 7.4830 % ||T1||/||T2|| : 3.5162 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 | 10 | | -0.256392 | | 2 3 | 2 1 | 11 | | 0.624190 | | 3 2 | 1 1 | 5 | | -0.256412 | | 3 2 | 2 1 | 6 | | 0.624240 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.072701 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.066775 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.062443 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.071179 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.066770 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.062439 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.071174 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.072696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192372 Printed all double excitations greater than 0.054710 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= 0.446708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342683 9.324886 2 0.344318 9.369361 3 0.446709 12.155562 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.617926230281782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2959 % Double Excitation Contribution : 7.7041 % ||T1||/||T2|| : 3.4612 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 | 10 | | 0.624695 | | 2 3 | 2 1 | 11 | | 0.249730 | | 3 2 | 1 1 | 5 | | 0.624695 | | 3 2 | 2 1 | 6 | | 0.249730 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069669 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.075658 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062895 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.065321 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062895 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065321 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.069669 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.075658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192142 Printed all double excitations greater than 0.055513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5313 % Double Excitation Contribution : 7.4687 % ||T1||/||T2|| : 3.5198 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 | 10 | | 0.626131 | | 2 3 | 2 1 | 11 | | 0.248517 | | 3 2 | 1 1 | 5 | | -0.626130 | | 3 2 | 2 1 | 6 | | -0.248517 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068637 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.075176 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062988 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.065419 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062988 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065419 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.068637 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.075176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192386 Printed all double excitations greater than 0.054658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5170 % Double Excitation Contribution : 7.4830 % ||T1||/||T2|| : 3.5162 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 | 10 | | -0.256396 | | 2 3 | 2 1 | 11 | | 0.624189 | | 3 2 | 1 1 | 5 | | -0.256416 | | 3 2 | 2 1 | 6 | | 0.624238 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.072700 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.066775 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.062443 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.071179 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.066769 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.062439 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.071174 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.072696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192372 Printed all double excitations greater than 0.054710 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= 0.344318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342737 9.326348 2 0.344360 9.370520 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.720274671094558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5140 % Double Excitation Contribution : 7.4860 % ||T1||/||T2|| : 3.5154 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 | 10 | | 0.625553 | | 2 3 | 2 1 | 11 | | 0.249774 | | 3 2 | 1 1 | 5 | | 0.625553 | | 3 2 | 2 1 | 6 | | 0.249774 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.068314 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.074734 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.061375 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.064303 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.061375 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.064303 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.068314 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.074734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192368 Printed all double excitations greater than 0.054721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7552 % Double Excitation Contribution : 7.2448 % ||T1||/||T2|| : 3.5781 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 | 10 | | 0.626986 | | 2 3 | 2 1 | 11 | | 0.248602 | | 3 2 | 1 1 | 5 | | -0.626986 | | 3 2 | 2 1 | 6 | | -0.248602 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.067237 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.074241 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.061428 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.064377 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.061428 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.064377 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.067237 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.074241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192619 Printed all double excitations greater than 0.053832 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342741 9.326446 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.721894339408252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5181 % Double Excitation Contribution : 7.4819 % ||T1||/||T2|| : 3.5165 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 | 10 | | 0.625549 | | 2 3 | 2 1 | 11 | | 0.249811 | | 3 2 | 1 1 | 5 | | 0.625549 | | 3 2 | 2 1 | 6 | | 0.249811 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.068293 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.074713 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.061355 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.064286 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.061355 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.064286 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.068293 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.074713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.192373 Printed all double excitations greater than 0.054706 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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= 0.441779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3394560923 9.2370701506 2 0.3437891350 9.3549782400 3 0.4434419943 12.0666704817 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.725178847536597 @@ 4 2 -106.720845804848636 @@ 4 3 -106.621192945559073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5983 % Double Excitation Contribution (+/-): 0.5519 % / 1.8499 % ||T1||/||T2|| : 6.3747 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 | 10 | | 0.631539 | | 2 3 | 2 1 | 11 | | 0.274769 | | 3 2 | 1 1 | 5 | | 0.631539 | | 3 2 | 2 1 | 6 | | 0.274769 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034438 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037799 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032251 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032251 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034438 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.030995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4660 % Double Excitation Contribution (+/-): 0.5883 % / 1.9457 % ||T1||/||T2|| : 6.2019 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 | 10 | | -0.641215 | | 2 3 | 2 1 | 11 | | -0.257694 | | 3 2 | 1 1 | 5 | | 0.641214 | | 3 2 | 2 1 | 6 | | 0.257693 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035722 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038839 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032895 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.032895 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035722 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.038839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197450 Printed all double excitations greater than 0.031837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5056 % Double Excitation Contribution (+/-): 0.6434 % / 1.8510 % ||T1||/||T2|| : 6.2521 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 | 10 | | -0.283924 | | 2 3 | 2 1 | 11 | | 0.628656 | | 3 2 | 1 1 | 5 | | -0.283923 | | 3 2 | 2 1 | 6 | | 0.628656 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.035821 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.032362 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.032362 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.035821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031588 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= 0.443442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339468 9.237401 2 0.343801 9.355310 3 0.443454 12.066990 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.621181187625382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5983 % Double Excitation Contribution (+/-): 0.5519 % / 1.8498 % ||T1||/||T2|| : 6.3747 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 | 10 | | 0.631532 | | 2 3 | 2 1 | 11 | | 0.274784 | | 3 2 | 1 1 | 5 | | 0.631532 | | 3 2 | 2 1 | 6 | | 0.274784 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034438 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037798 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032250 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032250 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034438 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.030995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4660 % Double Excitation Contribution (+/-): 0.5883 % / 1.9457 % ||T1||/||T2|| : 6.2019 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 | 10 | | -0.641215 | | 2 3 | 2 1 | 11 | | -0.257694 | | 3 2 | 1 1 | 5 | | 0.641214 | | 3 2 | 2 1 | 6 | | 0.257693 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035722 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038839 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032895 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.032895 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035722 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.038839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197450 Printed all double excitations greater than 0.031837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5055 % Double Excitation Contribution (+/-): 0.6434 % / 1.8510 % ||T1||/||T2|| : 6.2521 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 | 10 | | -0.283942 | | 2 3 | 2 1 | 11 | | 0.628648 | | 3 2 | 1 1 | 5 | | -0.283942 | | 3 2 | 2 1 | 6 | | 0.628648 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.035821 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.032362 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.032362 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.035821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031588 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= 0.343801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339448 9.236861 2 0.343820 9.355823 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.720814747163558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6760 % Double Excitation Contribution (+/-): 0.5317 % / 1.7924 % ||T1||/||T2|| : 6.4829 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 | 10 | | 0.631842 | | 2 3 | 2 1 | 11 | | 0.274772 | | 3 2 | 1 1 | 5 | | 0.631842 | | 3 2 | 2 1 | 6 | | 0.274772 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.033727 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037315 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031726 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031726 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.033727 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197662 Printed all double excitations greater than 0.030490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5465 % Double Excitation Contribution (+/-): 0.5663 % / 1.8871 % ||T1||/||T2|| : 6.3054 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 | 10 | | -0.641562 | | 2 3 | 2 1 | 11 | | -0.257619 | | 3 2 | 1 1 | 5 | | 0.641562 | | 3 2 | 2 1 | 6 | | 0.257619 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035013 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038347 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032366 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.032366 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035013 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.038347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197531 Printed all double excitations greater than 0.031327 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339464 9.237282 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.725171060433752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6795 % Double Excitation Contribution (+/-): 0.5307 % / 1.7898 % ||T1||/||T2|| : 6.4880 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 | 10 | | 0.631836 | | 2 3 | 2 1 | 11 | | 0.274812 | | 3 2 | 1 1 | 5 | | 0.631836 | | 3 2 | 2 1 | 6 | | 0.274812 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.033699 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037293 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031702 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031702 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.033699 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030466 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.8559768347 Total MP2 energy: -107.0610012582 Total CC2 energy: -107.0644183586 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2154138 | 5.86171 | 47277.867 | 92.49 | | ^1A1 | 2 | 0.3054668 | 8.31218 | 67042.220 | 92.86 | | ^1A1 | 3 | 0.3161449 | 8.60274 | 69385.785 | 93.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2147128 | 5.84263 | 47124.008 | 96.97 | | ^3A1 | 2 | 0.3024182 | 8.22922 | 66373.128 | 97.19 | | ^3A1 | 3 | 0.3089505 | 8.40697 | 67806.802 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2438741 | 6.63615 | 53524.181 | 92.82 | | ^1B1 | 2 | 0.2892440 | 7.87073 | 63481.712 | 92.58 | | ^1B1 | 3 | 0.3345930 | 9.10474 | 73434.679 | 93.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2429809 | 6.61185 | 53328.136 | 97.50 | | ^3B1 | 2 | 0.2879906 | 7.83662 | 63206.637 | 97.12 | | ^3B1 | 3 | 0.3313589 | 9.01674 | 72724.879 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2438741 | 6.63615 | 53524.181 | 92.82 | | ^1B2 | 2 | 0.2892440 | 7.87073 | 63481.712 | 92.58 | | ^1B2 | 3 | 0.3345930 | 9.10474 | 73434.679 | 93.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2429809 | 6.61185 | 53328.136 | 97.50 | | ^3B2 | 2 | 0.2879906 | 7.83662 | 63206.637 | 97.12 | | ^3B2 | 3 | 0.3313589 | 9.01674 | 72724.879 | 97.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3161457 | 8.60276 | 69385.952 | 92.99 | | ^1A2 | 2 | 0.3176020 | 8.64239 | 69705.580 | 93.27 | | ^1A2 | 3 | 0.4222668 | 11.49046 | 92676.839 | 93.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3139013 | 8.54169 | 68893.365 | 97.67 | | ^3A2 | 2 | 0.3170728 | 8.62799 | 69589.445 | 97.53 | | ^3A2 | 3 | 0.4189586 | 11.40044 | 91950.786 | 97.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8490045465 2 ^1A1 -106.7589515261 3 ^1A1 -106.7482734580 1 ^3A1 -106.8497055780 2 ^3A1 -106.7620001335 3 ^3A1 -106.7554678313 1 ^1B1 -106.8205442423 2 ^1B1 -106.7751743948 3 ^1B1 -106.7298253377 1 ^3B1 -106.8214374922 2 ^3B1 -106.7764277289 3 ^3B1 -106.7330594254 1 ^1B2 -106.8205442423 2 ^1B2 -106.7751743948 3 ^1B2 -106.7298253377 1 ^3B2 -106.8214374922 2 ^3B2 -106.7764277289 3 ^3B2 -106.7330594254 1 ^1A2 -106.7482726967 2 ^1A2 -106.7468163646 3 ^1A2 -106.6421516084 1 ^3A2 -106.7505170865 2 ^3A2 -106.7473455150 3 ^3A2 -106.6454597467 Total SCF energy: -106.8559768347 Total RSTAR energy: -107.0644183586 Total CCSD energy: -107.0613494159 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2544422 | 6.92373 | 55843.616 | 95.47 | | ^1A1 | 2 | 0.3413607 | 9.28890 | 74920.022 | 95.58 | | ^1A1 | 3 | 0.3434356 | 9.34536 | 75375.409 | 95.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2525288 | 6.87166 | 55423.671 | 98.36 | | ^3A1 | 2 | 0.3295413 | 8.96727 | 72325.945 | 98.75 | | ^3A1 | 3 | 0.3389835 | 9.22421 | 74398.275 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2717740 | 7.39535 | 59647.489 | 95.30 | | ^1B1 | 2 | 0.3258372 | 8.86648 | 71512.998 | 95.52 | | ^1B1 | 3 | 0.3610331 | 9.82421 | 79237.607 | 95.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2685200 | 7.30680 | 58933.334 | 98.51 | | ^3B1 | 2 | 0.3233063 | 8.79761 | 70957.529 | 98.46 | | ^3B1 | 3 | 0.3569545 | 9.71322 | 78342.447 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2717740 | 7.39535 | 59647.489 | 95.30 | | ^1B2 | 2 | 0.3258372 | 8.86648 | 71512.998 | 95.52 | | ^1B2 | 3 | 0.3610331 | 9.82421 | 79237.607 | 95.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2685200 | 7.30680 | 58933.334 | 98.51 | | ^3B2 | 2 | 0.3233063 | 8.79761 | 70957.529 | 98.46 | | ^3B2 | 3 | 0.3569545 | 9.71322 | 78342.447 | 98.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3413609 | 9.28890 | 74920.053 | 95.30 | | ^1A2 | 2 | 0.3428416 | 9.32919 | 75245.028 | 95.57 | | ^1A2 | 3 | 0.4456133 | 12.12575 | 97800.805 | 95.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3372616 | 9.17736 | 74020.375 | 98.63 | | ^3A2 | 2 | 0.3421570 | 9.31057 | 75094.776 | 98.55 | | ^3A2 | 3 | 0.4417793 | 12.02143 | 96959.342 | 98.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8069071774 2 ^1A1 -106.7199886738 3 ^1A1 -106.7179137789 1 ^3A1 -106.8088205870 2 ^3A1 -106.7318081588 3 ^3A1 -106.7223659291 1 ^1B1 -106.7895754547 2 ^1B1 -106.7355122189 3 ^1B1 -106.7003163116 1 ^3B1 -106.7928293844 2 ^3B1 -106.7380431219 3 ^3B1 -106.7043949606 1 ^1B2 -106.7895754547 2 ^1B2 -106.7355122189 3 ^1B2 -106.7003163116 1 ^3B2 -106.7928293844 2 ^3B2 -106.7380431219 3 ^3B2 -106.7043949606 1 ^1A2 -106.7199885348 2 ^1A2 -106.7185078409 3 ^1A2 -106.6157361564 1 ^3A2 -106.7240877676 2 ^3A2 -106.7191924363 3 ^3A2 -106.6195701422 Total SCF energy: -106.8559768347 Total RSTAR energy: -107.0613494159 Total CC3 energy: -107.0646349399 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2520976 | 6.85993 | 55329.038 | 91.61 | | ^1A1 | 2 | 0.3427384 | 9.32639 | 75222.388 | 93.05 | | ^1A1 | 3 | 0.3430975 | 9.33616 | 75301.205 | 92.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2506511 | 6.82056 | 55011.558 | 96.61 | | ^3A1 | 2 | 0.3326084 | 9.05073 | 72999.096 | 97.85 | | ^3A1 | 3 | 0.3396109 | 9.24128 | 74535.968 | 96.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2720233 | 7.40213 | 59702.213 | 92.16 | | ^1B1 | 2 | 0.3249806 | 8.84317 | 71324.998 | 91.94 | | ^1B1 | 3 | 0.3631346 | 9.88140 | 79698.839 | 92.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2698208 | 7.34220 | 59218.814 | 97.33 | | ^3B1 | 2 | 0.3230366 | 8.79027 | 70898.333 | 97.02 | | ^3B1 | 3 | 0.3594890 | 9.78219 | 78898.707 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2720233 | 7.40213 | 59702.213 | 92.16 | | ^1B2 | 2 | 0.3249806 | 8.84317 | 71324.998 | 91.94 | | ^1B2 | 3 | 0.3631346 | 9.88140 | 79698.839 | 92.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2698208 | 7.34220 | 59218.814 | 97.33 | | ^3B2 | 2 | 0.3230366 | 8.79027 | 70898.333 | 97.02 | | ^3B2 | 3 | 0.3594890 | 9.78219 | 78898.707 | 97.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3427406 | 9.32645 | 75222.866 | 92.52 | | ^1A2 | 2 | 0.3443603 | 9.37052 | 75578.342 | 92.76 | | ^1A2 | 3 | 0.4467087 | 12.15556 | 98041.228 | 92.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3394639 | 9.23728 | 74503.709 | 97.68 | | ^3A2 | 2 | 0.3438202 | 9.35582 | 75459.809 | 97.55 | | ^3A2 | 3 | 0.4434538 | 12.06699 | 97326.848 | 97.51 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8125372915 2 ^1A1 -106.7218965193 3 ^1A1 -106.7215374002 1 ^3A1 -106.8139838345 2 ^3A1 -106.7320265819 3 ^3A1 -106.7250240759 1 ^1B1 -106.7926116388 2 ^1B1 -106.7396543344 3 ^1B1 -106.7015003086 1 ^3B1 -106.7948141688 2 ^3B1 -106.7415983609 3 ^3B1 -106.7051459751 1 ^1B2 -106.7926116388 2 ^1B2 -106.7396543344 3 ^1B2 -106.7015003086 1 ^3B2 -106.7948141688 2 ^3B2 -106.7415983609 3 ^3B2 -106.7051459751 1 ^1A2 -106.7218943394 2 ^1A2 -106.7202746711 3 ^1A2 -106.6179262303 1 ^3A2 -106.7251710604 2 ^3A2 -106.7208147472 3 ^3A2 -106.6211811876 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 550.498 91.606 Date and time (Linux) : Wed Oct 9 16:46:52 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 11 seconds Total wall time used in DALTON: 1 minute 32 seconds Date and time (Linux) : Wed Oct 9 16:46:52 2019 Host name : nazare076.cluster