************************************************************************ *************** 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 16:44:32 2019 Host name : nazare072.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 1.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.48545441 Isotope 1 3 : 0.00000000 0.00000000 -1.31454559 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 -1.3145455933 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4854544067 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 : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.648794 0.000000 1.000000 0.000000 IC 4.648794 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 108711.85 MHz ( 3.626237 cm-1) @ Nuclear repulsion energy : 15.000000000000 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 0.42545288 1.08139329 3.60713973 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383914 -2.750428 -1.457488 -0.612589 -0.179786 -0.104995 Huckel EWMO eigenvalues for symmetry : 2 -0.743120 -0.116880 Huckel EWMO eigenvalues for symmetry : 3 -0.743120 -0.116880 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:44:32 2019 Host name : nazare072.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 -106.312291778 1.59D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.954421 @ MULPOP Li 0.58; F -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.421320635 5.29D-01 -1.09D-01 4 1 1 0 Virial theorem: -V/T = 1.978639 @ MULPOP Li 0.55; F -0.55; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.439942362 1.82D-01 -1.86D-02 4 1 1 0 Virial theorem: -V/T = 1.970767 @ MULPOP Li 0.61; F -0.61; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.444726874 6.26D-02 -4.78D-03 4 1 1 0 Virial theorem: -V/T = 1.973430 @ MULPOP Li 0.60; F -0.60; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.445715296 1.62D-02 -9.88D-04 4 1 1 0 Virial theorem: -V/T = 1.973262 @ MULPOP Li 0.60; F -0.60; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -106.445801372 3.91D-03 -8.61D-05 4 1 1 0 Virial theorem: -V/T = 1.973242 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 7 -106.445804847 9.62D-04 -3.47D-06 4 1 1 0 Virial theorem: -V/T = 1.973290 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 8 -106.445805003 1.36D-04 -1.56D-07 4 1 1 0 Virial theorem: -V/T = 1.973283 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 9 -106.445805007 1.54D-05 -4.34D-09 4 1 1 0 Virial theorem: -V/T = 1.973283 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 10 -106.445805007 3.77D-06 -3.71D-11 4 1 1 0 Virial theorem: -V/T = 1.973283 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 11 -106.445805007 8.14D-07 -1.85D-12 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.445805006943 8.14D-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 -26.10824083 -2.51915587 -1.38119557 -0.46908277 0.01437499 0.08164193 0.15427687 0.33846215 0.37965109 0.49481867 0.78825114 1.99310866 2.48665538 4.06805056 4.20782487 8.27979612 2 B1 -0.57109158 0.05450643 0.24425864 0.44416473 1.83727095 3.99549246 3 B2 -0.57109158 0.05450643 0.24425864 0.44416473 1.83727095 3.99549246 4 A2 0.37965109 4.06805056 E(LUMO) : 0.01437499 au (symmetry 1) - E(HOMO) : -0.46908277 au (symmetry 1) ------------------------------------------ gap : 0.48345776 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.034 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.445805006943 @ Nuclear repulsion: 15.000000000000 @ Electronic energy: -121.445805006943 @ Final gradient norm: 0.000000813793 Date and time (Linux) : Wed Oct 9 16:44:32 2019 Host name : nazare072.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 0.9169 0.4208 -0.5344 0.1398 -0.2250 0.1544 2 Li :s 0.0019 -0.0188 0.0864 -0.3773 0.0385 -0.3084 0.7660 3 Li :s -0.0002 -0.0038 0.0133 -0.1035 -0.9467 0.6886 -1.4448 4 Li :pz 0.0006 0.0019 -0.0623 0.1212 0.0576 -0.3570 -0.7705 5 Li :pz -0.0002 -0.0011 0.0193 -0.0932 0.5371 1.0059 0.4031 6 Li :dxx -0.0003 0.0042 -0.0275 0.1035 0.0269 0.0692 0.1928 7 Li :dyy -0.0003 0.0042 -0.0275 0.1035 0.0269 0.0692 0.1928 8 Li :dzz -0.0002 0.0051 -0.0340 0.0685 0.0184 -0.0516 0.2529 9 F :s 1.0009 -0.0046 0.0049 0.0147 -0.0073 -0.0070 -0.0194 10 F :s 0.0063 0.2156 -0.9468 0.0874 0.0071 -0.0883 -0.0586 11 F :s -0.0034 -0.0547 -0.0292 -0.0325 0.0874 0.0971 0.2547 12 F :pz -0.0006 -0.1386 0.0124 -1.0487 0.0692 -0.1286 0.0146 13 F :pz 0.0005 0.0470 0.0124 -0.0111 -0.0286 -0.0033 -0.1734 16 F :dzz -0.0007 0.0103 -0.0059 0.0134 0.0016 -0.0027 -0.0031 Orbital 8 9 10 11 12 13 14 1 Li :s -0.4175 0.0000 0.4248 -1.6307 0.9299 -1.6180 0.0000 2 Li :s -0.7720 0.0000 0.9376 -5.3328 1.7959 -3.3542 0.0000 3 Li :s 0.6734 -0.0000 -0.5749 -0.0918 -0.0593 0.4356 -0.0000 4 Li :pz -0.8089 -0.0000 1.3335 -0.5561 -0.4631 -0.9445 0.0000 5 Li :pz 0.4604 0.0000 -0.4660 0.2301 0.0590 0.3288 -0.0000 6 Li :dxx -0.2515 -0.4996 -0.2246 1.3483 -0.3173 0.6026 0.0387 7 Li :dyy -0.2515 0.4996 -0.2246 1.3483 -0.3173 0.6026 -0.0387 8 Li :dzz 0.3369 -0.0000 0.6839 1.2223 -0.7683 0.4334 -0.0000 9 F :s 0.0111 0.0000 0.0558 -0.0137 -0.1305 -0.7455 0.0000 10 F :s 0.2201 0.0000 -0.1158 0.0844 -0.5799 -2.9842 0.0000 11 F :s 0.1152 0.0000 -1.2032 0.8143 0.8468 4.9590 -0.0000 12 F :pz -0.1848 -0.0000 -0.1375 -0.1140 -1.3301 0.2300 -0.0000 13 F :pz -0.0745 0.0000 -0.2340 -0.2195 2.2399 -0.6788 0.0000 14 F :dxx 0.0008 -0.0058 0.0179 -0.0055 -0.0529 -0.1169 -0.5010 15 F :dyy 0.0008 0.0058 0.0179 -0.0055 -0.0529 -0.1169 0.5010 16 F :dzz 0.0071 -0.0000 0.0183 0.0054 0.0148 -0.2052 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1602 0.1554 1.2417 0.7839 -0.6896 0.1282 2 Li :px 0.0395 -1.0839 -0.6915 -0.2959 0.2256 -0.0672 3 Li :dxz -0.0244 0.0899 -0.3412 1.1300 -0.4666 0.0094 4 F :px -0.8942 0.0897 -0.2298 -0.2786 -1.4207 0.0719 5 F :px -0.0507 -0.0299 -0.1072 -0.4918 2.1620 -0.1054 6 F :dxz 0.0231 -0.0012 -0.0016 0.0100 0.0175 1.0023 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1602 0.1554 1.2417 0.7839 -0.6896 0.1282 2 Li :py 0.0395 -1.0839 -0.6915 -0.2959 0.2256 -0.0672 3 Li :dyz -0.0244 0.0899 -0.3412 1.1300 -0.4666 0.0094 4 F :py -0.8942 0.0897 -0.2298 -0.2786 -1.4207 0.0719 5 F :py -0.0507 -0.0299 -0.1072 -0.4918 2.1620 -0.1054 6 F :dyz 0.0231 -0.0012 -0.0016 0.0100 0.0175 1.0023 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9992 -0.0774 2 F :dxy -0.0116 1.0021 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:44:32 2019 Host name : nazare072.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1082 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.5192 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 : -106.6448245099608840 Iter. 1: Coupled cluster CC2 energy : -106.6445253243837641 Iter. 2: Coupled cluster CC2 energy : -106.6479632343330053 Iter. 3: Coupled cluster CC2 energy : -106.6492931479120330 Iter. 4: Coupled cluster CC2 energy : -106.6496221400398667 Iter. 5: Coupled cluster CC2 energy : -106.6497037111479074 Iter. 6: Coupled cluster CC2 energy : -106.6497714487830706 Iter. 7: Coupled cluster CC2 energy : -106.6497947838529541 Iter. 8: Coupled cluster CC2 energy : -106.6497927532179517 Iter. 9: Coupled cluster CC2 energy : -106.6497918385783663 Iter. 10: Coupled cluster CC2 energy : -106.6497920764673211 Iter. 11: Coupled cluster CC2 energy : -106.6497912638355103 Iter. 12: Coupled cluster CC2 energy : -106.6497910353262455 Iter. 13: Coupled cluster CC2 energy : -106.6497909979500491 Iter. 14: Coupled cluster CC2 energy : -106.6497909284432666 Iter. 15: Coupled cluster CC2 energy : -106.6497909136969326 Iter. 16: Coupled cluster CC2 energy : -106.6497909214620705 CC2 energy converged to within 0.10D-07 is -106.649790921462 Final 2-norm of the CC vector function: 2.85221605D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4458050069 Total MP2 energy: -106.6448245100 Total CC2 energy: -106.6497909215 +--------------------------------------------+ ! 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. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1491862525 4.0595644360 2 0.2398849792 6.5276023354 3 0.2977224298 8.1014394261 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.500604668949904 @@ 1 2 -106.409905942254980 @@ 1 3 -106.352068491627620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0237 % Double Excitation Contribution : 8.9763 % ||T1||/||T2|| : 3.1844 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 | | 0.855407 | | 1 1 | 2 2 | 14 | | -0.267865 | | 1 1 | 3 2 | 15 | | -0.306974 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.089856 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.113989 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.081501 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.083217 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.073614 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.083217 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.073614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190813 Printed all double excitations greater than 0.059921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8829 % Double Excitation Contribution : 8.1171 % ||T1||/||T2|| : 3.3645 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 | | 0.222879 | | 1 1 | 2 2 | 14 | | 0.899756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.108946 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.074240 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.061842 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.077099 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.080800 | | 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.060573 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.077099 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.080800 | | 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.060573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.191711 Printed all double excitations greater than 0.056981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6026 % Double Excitation Contribution : 9.3974 % ||T1||/||T2|| : 3.1050 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 | | 0.340869 | | 1 1 | 3 2 | 15 | | 0.880632 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.091303 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.106573 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.089837 | | 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | 0.062883 | | 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.086837 | | 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.077138 | | 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.086837 | | 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.077138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190371 Printed all double excitations greater than 0.061310 -------------------------- 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. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1498303729 4.0770918428 2 0.2377385867 6.4691960234 3 0.2971050778 8.0846404240 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.499960548579622 @@ 1 2 -106.412052334794240 @@ 1 3 -106.352685843615404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2557 % Double Excitation Contribution (+/-): 0.9111 % / 1.8333 % ||T1||/||T2|| : 5.9530 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 | | 0.875906 | | 1 1 | 2 2 | 14 | | -0.303165 | | 1 1 | 3 2 | 15 | | -0.314870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.036764 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.041529 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.036484 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.043249 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.034074 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.037733 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.036484 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.043249 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.034074 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.037733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.033132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9703 % Double Excitation Contribution (+/-): 0.9599 % / 2.0698 % ||T1||/||T2|| : 5.6575 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 | | 0.249898 | | 1 1 | 2 2 | 14 | | 0.915061 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.060260 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.044791 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.035650 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.039352 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.036070 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.041034 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.035650 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.039352 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.036070 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.041034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196947 Printed all double excitations greater than 0.034812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5175 % Double Excitation Contribution (+/-): 1.0743 % / 2.4082 % ||T1||/||T2|| : 5.2645 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 | | 0.351459 | | 1 1 | 3 2 | 15 | | 0.907026 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.049249 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.048587 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.041678 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (+) 340 | 0.039184 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.044874 | | 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.039639 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (+) 480 | 0.039184 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.044874 | | 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.039639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196487 Printed all double excitations greater than 0.037323 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 11 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 0.2269314672 6.1751193422 2 0.2960652903 8.0563463664 3 0.3421500613 9.3103767749 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.422859454303804 @@ 2 2 -106.353725631133685 @@ 2 3 -106.307640860182843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9201 % Double Excitation Contribution : 9.0799 % ||T1||/||T2|| : 3.1644 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 | | 0.915258 | | 2 1 | 2 2 | 7 | | -0.253181 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.088729 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.084740 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.061687 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.086527 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.083302 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.099448 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.114961 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.086246 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.064612 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.061607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.190704 Printed all double excitations greater than 0.060266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2608 % Double Excitation Contribution : 7.7392 % ||T1||/||T2|| : 3.4527 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 | | 0.862217 | | 1 2 | 2 1 | 12 | | -0.289577 | | 1 2 | 3 1 | 13 | | -0.288627 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.098657 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.078936 | | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.083583 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.079978 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.068644 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.081331 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.068180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192105 Printed all double excitations greater than 0.055639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9881 % Double Excitation Contribution : 8.0119 % ||T1||/||T2|| : 3.3884 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 | | 0.241623 | | 2 1 | 2 2 | 7 | | 0.924399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.087385 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.091836 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.078191 | | 2 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.060034 | | 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.092870 | | 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.073483 | | 1 1 2 1 | 6 10 1 1 | 16 10 | 232 | 0.057624 | | 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.082268 | | 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.072322 | | 1 1 2 1 | 11 10 1 1 | 21 10 | 237 | 0.057230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191821 Printed all double excitations greater than 0.056611 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 11 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 0.2261898406 6.1549386564 2 0.2942141477 8.0059742141 3 0.3391513957 9.2287789331 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.423601080883799 @@ 2 2 -106.355576773725446 @@ 2 3 -106.310639525786343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7762 % Double Excitation Contribution (+/-): 0.9390 % / 2.2848 % ||T1||/||T2|| : 5.4790 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 | | 0.938175 | | 2 1 | 2 2 | 7 | | -0.277523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | 0.036589 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044561 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.039153 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.043103 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.040319 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044276 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.038781 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.042619 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.046601 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.055856 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.044723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196750 Printed all double excitations greater than 0.035910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4623 % Double Excitation Contribution (+/-): 0.7448 % / 1.7929 % ||T1||/||T2|| : 6.1972 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 | | 0.873267 | | 1 2 | 2 1 | 12 | | -0.321323 | | 1 2 | 3 1 | 13 | | -0.294796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.043934 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.039324 | | 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.036744 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.038569 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.034921 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.035100 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.041008 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.034428 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.032218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197446 Printed all double excitations greater than 0.031860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1888 % Double Excitation Contribution (+/-): 0.8114 % / 1.9997 % ||T1||/||T2|| : 5.8798 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 | | 0.265134 | | 2 1 | 2 2 | 7 | | 0.942597 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.040775 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.045541 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.039234 | | 1 1 2 1 | 4 10 1 1 | 14 10 | (-) 230 | -0.039823 | | 1 1 2 1 | 5 10 1 1 | 15 10 | (+) 231 | 0.034420 | | 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.036917 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (+) 235 | 0.037272 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.041702 | | 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.036700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033533 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 13 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 0.2269314672 6.1751193422 2 0.2960652903 8.0563463664 3 0.3421500613 9.3103767749 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.422859454303804 @@ 3 2 -106.353725631133685 @@ 3 3 -106.307640860182843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9201 % Double Excitation Contribution : 9.0799 % ||T1||/||T2|| : 3.1644 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 | | 0.915258 | | 3 1 | 2 2 | 7 | | -0.253181 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.086527 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.083302 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.061607 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.088729 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.084740 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.061687 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.099448 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.114961 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.086246 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.064612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.190704 Printed all double excitations greater than 0.060266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2608 % Double Excitation Contribution : 7.7392 % ||T1||/||T2|| : 3.4527 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 | | 0.862217 | | 1 3 | 2 1 | 14 | | -0.289577 | | 1 3 | 3 1 | 15 | | -0.288627 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.081331 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.068180 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.098657 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.078936 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.083583 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.079978 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.068644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192105 Printed all double excitations greater than 0.055639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9881 % Double Excitation Contribution : 8.0119 % ||T1||/||T2|| : 3.3884 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 | | 0.241623 | | 3 1 | 2 2 | 7 | | 0.924399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.087385 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.091836 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.078191 | | 3 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.060034 | | 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.082268 | | 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.072322 | | 1 1 3 1 | 4 10 1 1 | 16 10 | 232 | 0.057230 | | 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.092870 | | 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.073483 | | 1 1 3 1 | 9 10 1 1 | 21 10 | 237 | 0.057624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191821 Printed all double excitations greater than 0.056611 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 13 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 0.2261898406 6.1549386564 2 0.2942141477 8.0059742141 3 0.3391513957 9.2287789331 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.423601080883799 @@ 3 2 -106.355576773725431 @@ 3 3 -106.310639525786343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7762 % Double Excitation Contribution (+/-): 0.9390 % / 2.2848 % ||T1||/||T2|| : 5.4790 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 | | 0.938175 | | 3 1 | 2 2 | 7 | | -0.277523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044276 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.042619 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.036589 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044561 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039153 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.043103 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.046601 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.055856 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.044723 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.040319 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.038781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196750 Printed all double excitations greater than 0.035910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4623 % Double Excitation Contribution (+/-): 0.7448 % / 1.7929 % ||T1||/||T2|| : 6.1972 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 | | 0.873267 | | 1 3 | 2 1 | 14 | | -0.321323 | | 1 3 | 3 1 | 15 | | -0.294796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.041008 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.034428 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.043934 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.039324 | | 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.036744 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.038569 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.034921 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.032218 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.035100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197446 Printed all double excitations greater than 0.031860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1888 % Double Excitation Contribution (+/-): 0.8114 % / 1.9997 % ||T1||/||T2|| : 5.8798 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 | | 0.265134 | | 3 1 | 2 2 | 7 | | 0.942597 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.040775 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.045541 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.039234 | | 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.041702 | | 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.036700 | | 1 1 3 1 | 7 10 1 1 | 19 10 | (-) 235 | -0.039823 | | 1 1 3 1 | 8 10 1 1 | 20 10 | (+) 236 | 0.034420 | | 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.036917 | | 4 2 1 1 | 1 5 1 2 | 1 10 | (+) 943 | -0.037272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033533 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3699054722 10.0656399241 2 0.3713801378 10.1057676187 3 0.4637485886 12.6192410220 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.279885449310569 @@ 4 2 -106.278410783622490 @@ 4 3 -106.186042332832045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1841 % Double Excitation Contribution : 7.8159 % ||T1||/||T2|| : 3.4343 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 | | 0.652092 | | 3 2 | 1 1 | 5 | | 0.652034 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.057813 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068275 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.062584 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.066888 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060292 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.057820 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.066893 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060296 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.068279 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.062590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.192025 Printed all double excitations greater than 0.055914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3664 % Double Excitation Contribution : 7.6336 % ||T1||/||T2|| : 3.4785 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 | | 0.653258 | | 3 2 | 1 1 | 5 | | -0.653214 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | 0.058035 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067462 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.062456 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.067135 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.060081 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.055586 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.058038 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.067141 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060085 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.055590 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067466 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.062460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.192215 Printed all double excitations greater than 0.055258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1075 % Double Excitation Contribution : 7.8925 % ||T1||/||T2|| : 3.4162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | -0.956510 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 2 1 | 4 7 | 664 | -0.064821 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | -0.087054 | | 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | -0.081818 | | 4 1 1 1 | 1 8 2 1 | 3 8 | 677 | -0.063672 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.085398 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.096128 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.078876 | | 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | -0.087054 | | 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | -0.081818 | | 2 1 3 1 | 3 7 1 1 | 12 7 | 672 | -0.063672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.191945 Printed all double excitations greater than 0.056187 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3678037693 10.0084496799 2 0.3710058127 10.0955817137 3 0.4646395921 12.6434864593 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.281987152177976 @@ 4 2 -106.278785108756807 @@ 4 3 -106.185151329381796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1105 % Double Excitation Contribution (+/-): 0.9759 % / 1.9136 % ||T1||/||T2|| : 5.7973 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 | | 0.661893 | | 2 3 | 2 1 | 11 | | -0.201265 | | 3 2 | 1 1 | 5 | | 0.662001 | | 3 2 | 2 1 | 6 | | -0.201307 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 2 1 | 10 1 | (-) 10 | 0.007201 | | 3 2 1 1 | 1 5 1 2 | 1 10 | (-) 217 | -0.007199 | | 1 2 3 1 | 12 1 1 1 | 24 1 | (-) 24 | 0.006914 | | 3 1 1 2 | 1 2 1 1 | 1 12 | (-) 265 | -0.006912 | | 4 1 1 1 | 2 11 1 1 | 2 11 | (+) 718 | 0.010315 | | 4 1 1 1 | 2 11 1 1 | 2 11 | (-) 718 | -0.011928 | | 4 1 1 1 | 2 12 1 1 | 2 12 | (+) 732 | 0.017546 | | 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 732 | -0.018267 | | 4 1 1 1 | 1 1 1 2 | 1 13 | (+) 745 | 0.018796 | | 4 1 1 1 | 1 1 1 2 | 1 13 | (-) 745 | -0.019230 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (+) 886 | -0.008896 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 886 | 0.009628 | | 4 1 1 1 | 2 11 2 2 | 4 23 | (+) 888 | 0.010311 | | 4 1 1 1 | 2 11 2 2 | 4 23 | (-) 888 | -0.011923 | | 4 1 1 1 | 2 12 1 2 | 2 24 | (+) 900 | 0.013801 | | 4 1 1 1 | 2 12 1 2 | 2 24 | (-) 900 | -0.014292 | | 4 1 1 1 | 2 12 2 2 | 4 24 | (+) 902 | 0.017544 | | 4 1 1 1 | 2 12 2 2 | 4 24 | (-) 902 | -0.018265 | | 3 1 2 1 | 1 11 1 1 | 5 11 | (+) 721 | 0.008580 | | 3 1 2 1 | 1 11 1 1 | 5 11 | (-) 721 | -0.009014 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.025444 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.029201 | | 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | 0.016766 | | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033791 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.031448 | | 3 1 2 1 | 1 3 1 2 | 5 15 | (-) 777 | 0.007294 | | 3 1 2 1 | 3 11 1 2 | 7 23 | (+) 891 | 0.008580 | | 3 1 2 1 | 3 11 1 2 | 7 23 | (-) 891 | -0.009014 | | 3 1 2 1 | 5 12 1 2 | 9 24 | (-) 907 | 0.014898 | | 2 1 3 1 | 5 10 1 1 | 14 10 | (+) 716 | -0.008900 | | 2 1 3 1 | 5 10 1 1 | 14 10 | (-) 716 | 0.009632 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.030275 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.033769 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (+) 728 | 0.024601 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.026146 | | 2 1 3 1 | 5 11 1 1 | 14 11 | (+) 730 | 0.013804 | | 2 1 3 1 | 5 11 1 1 | 14 11 | (-) 730 | -0.014296 | | 2 1 3 1 | 1 12 1 1 | 10 12 | (-) 740 | -0.021235 | | 2 1 3 1 | 3 12 1 1 | 12 12 | (-) 742 | 0.014898 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.024592 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (-) 743 | -0.029749 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (+) 744 | 0.025498 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.027855 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.007843 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.025435 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.029190 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | 0.030271 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | -0.033765 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (+) 898 | 0.024600 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.026145 | | 2 1 3 1 | 1 12 1 2 | 10 24 | (-) 908 | -0.029748 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.027847 | | 2 1 3 1 | 3 12 1 2 | 12 24 | (-) 910 | -0.019229 | | 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | 0.016766 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033790 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.031438 | | 4 2 1 2 | 1 1 2 1 | 3 25 | (-) 915 | -0.021233 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.024592 | | 4 2 1 2 | 2 3 1 1 | 2 27 | (-) 942 | 0.007291 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.007838 | | 3 2 2 2 | 3 5 1 1 | 7 29 | (+) 975 | -0.025490 | | 2 3 3 3 | 4 2 1 1 | 13 31 | (+) 1009 | -0.018794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.006799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9806 % Double Excitation Contribution (+/-): 1.0134 % / 2.0061 % ||T1||/||T2|| : 5.6673 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 | | 0.668459 | | 3 2 | 1 1 | 5 | | -0.668400 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034827 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.034753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1176 % Double Excitation Contribution (+/-): 0.8480 % / 2.0344 % ||T1||/||T2|| : 5.8046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | -0.975816 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 2 | 23 7 | (+) 167 | 0.036534 | | 1 2 3 1 | 11 3 1 2 | 23 8 | (+) 191 | 0.035116 | | 3 1 1 2 | 2 1 2 1 | 7 11 | (+) 247 | 0.036534 | | 3 1 1 2 | 3 1 2 1 | 8 11 | (+) 248 | 0.035116 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | 0.044508 | | 4 1 1 1 | 2 8 1 1 | 2 8 | (-) 676 | 0.041735 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.042512 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.048567 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.040456 | | 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | 0.044508 | | 2 1 3 1 | 2 7 1 1 | 11 7 | (-) 671 | 0.041735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.033955 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 : -106.6497909214620705 Iter. 1: Coupled cluster CCSD energy : -106.6424189608777908 Iter. 2: Coupled cluster CCSD energy : -106.6445561719402093 Iter. 3: Coupled cluster CCSD energy : -106.6458542292807579 Iter. 4: Coupled cluster CCSD energy : -106.6456247022343433 Iter. 5: Coupled cluster CCSD energy : -106.6454915670135790 Iter. 6: Coupled cluster CCSD energy : -106.6454624220834546 Iter. 7: Coupled cluster CCSD energy : -106.6454503904049602 Iter. 8: Coupled cluster CCSD energy : -106.6454594766898367 Iter. 9: Coupled cluster CCSD energy : -106.6454624443981061 Iter. 10: Coupled cluster CCSD energy : -106.6454626245689070 Iter. 11: Coupled cluster CCSD energy : -106.6454632137082257 Iter. 12: Coupled cluster CCSD energy : -106.6454633806076657 Iter. 13: Coupled cluster CCSD energy : -106.6454633316524649 Iter. 14: Coupled cluster CCSD energy : -106.6454632926665056 Iter. 15: Coupled cluster CCSD energy : -106.6454632809413425 Iter. 16: Coupled cluster CCSD energy : -106.6454632856704166 CCSD energy converged to within 0.10D-07 is -106.645463285670 Final 2-norm of the CC vector function: 1.08833285D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4458050069 Total RSTAR energy: -106.6497909215 Total CCSD energy: -106.6454632857 +--------------------------------------------+ ! 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 0.1885143269 5.1297357787 2 0.2816333025 7.6636320015 3 0.3447586638 9.3813604607 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.456948958756428 @@ 1 2 -106.363829983137705 @@ 1 3 -106.300704621857435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1098 % Double Excitation Contribution : 4.8902 % ||T1||/||T2|| : 4.4101 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 | | 0.844664 | | 1 1 | 2 2 | 14 | | -0.321260 | | 1 1 | 3 2 | 15 | | -0.331730 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.062703 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.046530 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.055194 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.055222 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.055759 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050646 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.055222 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.055759 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195049 Printed all double excitations greater than 0.044227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4242 % Double Excitation Contribution : 4.5758 % ||T1||/||T2|| : 4.5666 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 | | 0.270577 | | 1 1 | 2 2 | 14 | | 0.885774 | | 1 1 | 3 2 | 15 | | -0.232390 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.056050 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.051020 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.059687 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.051137 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.059271 | | 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.053057 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.051137 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.059271 | | 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.053057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195371 Printed all double excitations greater than 0.042782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1997 % Double Excitation Contribution : 4.8003 % ||T1||/||T2|| : 4.4533 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 | | 0.396524 | | 1 1 | 3 2 | 15 | | 0.878809 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.055038 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.052736 | | 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | 0.058752 | | 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.058421 | | 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.058646 | | 2 1 2 1 | 4 3 1 2 | 28 15 | 393 | 0.052964 | | 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.058421 | | 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.058646 | | 3 1 3 1 | 4 3 1 2 | 33 15 | 543 | 0.052964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195141 Printed all double excitations greater than 0.043819 -------------------------- 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 0.1799226598 4.8959446229 2 0.2742588800 7.4629637573 3 0.3420749844 9.3083338282 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.465540625906684 @@ 1 2 -106.371204405649166 @@ 1 3 -106.303388301303627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4067 % Double Excitation Contribution (+/-): 0.4501 % / 1.1432 % ||T1||/||T2|| : 7.8589 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 | | 0.844916 | | 1 1 | 2 2 | 14 | | -0.371390 | | 1 1 | 3 2 | 15 | | -0.334869 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.025522 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.027086 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.029265 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.028604 | | 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025634 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.029265 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.028604 | | 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4050 % Double Excitation Contribution (+/-): 0.4601 % / 1.1349 % ||T1||/||T2|| : 7.8546 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 | | 0.298496 | | 1 1 | 2 2 | 14 | | 0.877567 | | 1 1 | 3 2 | 15 | | -0.280473 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.027345 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.026862 | | 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.029512 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.025949 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.030238 | | 2 1 2 1 | 4 2 1 2 | 28 14 | (-) 392 | 0.026534 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.025949 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.030238 | | 3 1 3 1 | 4 2 1 2 | 33 14 | (-) 542 | 0.026534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2912 % Double Excitation Contribution (+/-): 0.4930 % / 1.2158 % ||T1||/||T2|| : 7.5842 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 | | 0.420790 | | 1 1 | 3 2 | 15 | | 0.877065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 3 2 2 | 20 15 | (-) 205 | 0.028514 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.029658 | | 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.029406 | | 2 1 2 1 | 4 3 1 2 | 28 15 | (-) 393 | 0.026591 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.029658 | | 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.029406 | | 3 1 3 1 | 4 3 1 2 | 33 15 | (-) 543 | 0.026591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026144 ******************************************************************************* -------------------------- 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 0.2666205995 7.2551155722 2 0.3221235104 8.7654266056 3 0.3743208753 10.1857891548 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.378842686137716 @@ 2 2 -106.323339775233535 @@ 2 3 -106.271142410401126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1984 % Double Excitation Contribution : 4.8016 % ||T1||/||T2|| : 4.4527 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 | | 0.900865 | | 2 1 | 2 2 | 7 | | -0.350538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.059864 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.062836 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.054215 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.057187 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.060954 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.056562 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.050635 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.058966 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.053542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195139 Printed all double excitations greater than 0.043825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2670 % Double Excitation Contribution : 4.7330 % ||T1||/||T2|| : 4.4865 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 | | 0.847060 | | 1 2 | 2 1 | 12 | | -0.350466 | | 1 2 | 3 1 | 13 | | -0.306967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.073525 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.069593 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.055840 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.056751 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.053399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2637 % Double Excitation Contribution : 4.7363 % ||T1||/||T2|| : 4.4848 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 | | 0.359128 | | 2 1 | 2 2 | 7 | | 0.900875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.052242 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.051927 | | 2 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.055975 | | 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.070493 | | 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.060375 | | 1 1 2 1 | 6 10 1 1 | 16 10 | 232 | 0.052282 | | 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.059182 | | 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.057714 | | 1 1 2 1 | 11 10 1 1 | 21 10 | 237 | 0.050917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195206 Printed all double excitations greater than 0.043526 ******************************************************************************* -------------------------- 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 0.2640025328 7.1838743513 2 0.3169292846 8.6240845317 3 0.3703195359 10.0769071706 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.381460752909916 @@ 2 2 -106.328534001031002 @@ 2 3 -106.275143749816451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3917 % Double Excitation Contribution (+/-): 0.4239 % / 1.1844 % ||T1||/||T2|| : 7.8216 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 | | 0.904468 | | 2 1 | 2 2 | 7 | | -0.379451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.028542 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.030915 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026990 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.028853 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.030708 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.027491 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.025749 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.029718 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5601 % Double Excitation Contribution (+/-): 0.3397 % / 1.1002 % ||T1||/||T2|| : 8.2734 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 | | 0.843917 | | 1 2 | 2 1 | 12 | | -0.384463 | | 1 2 | 3 1 | 13 | | -0.311290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.033042 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.033338 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.027237 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.028808 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.026945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4082 % Double Excitation Contribution (+/-): 0.4214 % / 1.1703 % ||T1||/||T2|| : 7.8628 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 | | 0.391009 | | 2 1 | 2 2 | 7 | | 0.902750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.025907 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.025334 | | 2 1 1 1 | 3 10 2 1 | 8 10 | (-) 224 | -0.028135 | | 1 1 2 1 | 4 10 1 1 | 14 10 | (-) 230 | -0.026901 | | 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.029207 | | 1 1 2 1 | 6 10 1 1 | 16 10 | (-) 232 | -0.025676 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.030004 | | 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.029148 | | 1 1 2 1 | 11 10 1 1 | 21 10 | (-) 237 | -0.025634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025233 ******************************************************************************* -------------------------- 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 0.2666205995 7.2551155722 2 0.3221235104 8.7654266056 3 0.3743208753 10.1857891548 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.378842686137716 @@ 3 2 -106.323339775233535 @@ 3 3 -106.271142410401126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1984 % Double Excitation Contribution : 4.8016 % ||T1||/||T2|| : 4.4527 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 | | 0.900865 | | 3 1 | 2 2 | 7 | | -0.350538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.057187 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.060954 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.053542 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.059864 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.062836 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.054215 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.056562 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.050635 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.058966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195139 Printed all double excitations greater than 0.043825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2670 % Double Excitation Contribution : 4.7330 % ||T1||/||T2|| : 4.4865 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 | | 0.847060 | | 1 3 | 2 1 | 14 | | -0.350466 | | 1 3 | 3 1 | 15 | | -0.306967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.056751 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.053399 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.073525 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.069593 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.055840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2637 % Double Excitation Contribution : 4.7363 % ||T1||/||T2|| : 4.4848 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 | | 0.359128 | | 3 1 | 2 2 | 7 | | 0.900875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.052242 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.051927 | | 3 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.055975 | | 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.059182 | | 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.057714 | | 1 1 3 1 | 4 10 1 1 | 16 10 | 232 | 0.050917 | | 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.070493 | | 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.060375 | | 1 1 3 1 | 9 10 1 1 | 21 10 | 237 | 0.052282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195206 Printed all double excitations greater than 0.043526 ******************************************************************************* -------------------------- 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 0.2640025328 7.1838743513 2 0.3169292846 8.6240845317 3 0.3703195359 10.0769071706 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.381460752909916 @@ 3 2 -106.328534001030988 @@ 3 3 -106.275143749816451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3917 % Double Excitation Contribution (+/-): 0.4239 % / 1.1844 % ||T1||/||T2|| : 7.8216 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 | | 0.904468 | | 3 1 | 2 2 | 7 | | -0.379451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.028853 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.030708 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026915 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.028542 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.030915 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026990 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.027491 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.025749 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.029718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5601 % Double Excitation Contribution (+/-): 0.3397 % / 1.1002 % ||T1||/||T2|| : 8.2734 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 | | 0.843917 | | 1 3 | 2 1 | 14 | | -0.384463 | | 1 3 | 3 1 | 15 | | -0.311290 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.028808 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.026945 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.033042 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.033338 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.027237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4082 % Double Excitation Contribution (+/-): 0.4214 % / 1.1703 % ||T1||/||T2|| : 7.8628 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 | | 0.391009 | | 3 1 | 2 2 | 7 | | 0.902750 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.025907 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.025334 | | 3 1 1 1 | 3 10 2 1 | 8 10 | (-) 224 | -0.028135 | | 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.030004 | | 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.029148 | | 1 1 3 1 | 4 10 1 1 | 16 10 | (-) 232 | -0.025634 | | 1 1 3 1 | 7 10 1 1 | 19 10 | (-) 235 | -0.026901 | | 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.029207 | | 1 1 3 1 | 9 10 1 1 | 21 10 | (-) 237 | -0.025676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025233 ******************************************************************************* -------------------------- 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 0.4004118000 10.8957593318 2 0.4020300046 10.9397929194 3 0.4944426836 13.4544698345 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.245051485679113 @@ 4 2 -106.243433281059040 @@ 4 3 -106.151020602024559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4385 % Double Excitation Contribution : 4.5615 % ||T1||/||T2|| : 4.5741 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 | | 0.643227 | | 2 3 | 2 1 | 11 | | -0.235267 | | 3 2 | 1 1 | 5 | | 0.643227 | | 3 2 | 2 1 | 6 | | -0.235267 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.051088 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.052375 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.051088 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.052375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.042715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6538 % Double Excitation Contribution : 4.3462 % ||T1||/||T2|| : 4.6913 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 | | 0.644284 | | 2 3 | 2 1 | 11 | | -0.234769 | | 3 2 | 1 1 | 5 | | -0.644284 | | 3 2 | 2 1 | 6 | | 0.234769 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.049782 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.051828 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.041975 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.042237 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.041975 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.042237 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.049782 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.051828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1418 % Double Excitation Contribution : 4.8582 % ||T1||/||T2|| : 4.4254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | -0.967144 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 2 1 | 4 7 | 664 | -0.062587 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | -0.063687 | | 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | -0.066322 | | 4 1 1 1 | 1 8 2 1 | 3 8 | 677 | -0.059959 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.055345 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.053619 | | 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | -0.063687 | | 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | -0.066322 | | 2 1 3 1 | 3 7 1 1 | 12 7 | 672 | -0.059959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195081 Printed all double excitations greater than 0.044083 ******************************************************************************* -------------------------- 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 0.3962930297 10.7836818899 2 0.4013720390 10.9218887633 3 0.4949588380 13.4685151095 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.249170256005740 @@ 4 2 -106.244091246710084 @@ 4 3 -106.150504447648245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5784 % Double Excitation Contribution (+/-): 0.3569 % / 1.0647 % ||T1||/||T2|| : 8.3273 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 | | 0.640216 | | 2 3 | 2 1 | 11 | | -0.265166 | | 3 2 | 1 1 | 5 | | 0.640216 | | 3 2 | 2 1 | 6 | | -0.265166 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.024608 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.025694 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.024608 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.025694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5031 % Double Excitation Contribution (+/-): 0.3712 % / 1.1257 % ||T1||/||T2|| : 8.1119 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 | | 0.651984 | | 2 3 | 2 1 | 11 | | -0.242256 | | 3 2 | 1 1 | 5 | | -0.651985 | | 3 2 | 2 1 | 6 | | 0.242256 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.025767 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.026484 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.025767 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.026484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3436 % Double Excitation Contribution (+/-): 0.4306 % / 1.2258 % ||T1||/||T2|| : 7.7053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | -0.964439 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 2 1 | 4 7 | (-) 664 | 0.030847 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | 0.032404 | | 4 1 1 1 | 2 8 1 1 | 2 8 | (-) 676 | 0.033518 | | 4 1 1 1 | 1 8 2 1 | 3 8 | (-) 677 | 0.030039 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.027478 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.026345 | | 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | 0.032404 | | 2 1 3 1 | 2 7 1 1 | 11 7 | (-) 671 | 0.033518 | | 2 1 3 1 | 3 7 1 1 | 12 7 | (-) 672 | 0.030039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.025740 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 : -106.6454632856704166 Iter. 1: Coupled cluster CC3 energy : -106.6498061656761536 Iter. 2: Coupled cluster CC3 energy : -106.6492037964068373 Iter. 3: Coupled cluster CC3 energy : -106.6493317278430197 Iter. 4: Coupled cluster CC3 energy : -106.6493867961755768 Iter. 5: Coupled cluster CC3 energy : -106.6494032848989093 Iter. 6: Coupled cluster CC3 energy : -106.6494016206456052 Iter. 7: Coupled cluster CC3 energy : -106.6494010764138096 Iter. 8: Coupled cluster CC3 energy : -106.6494014654226703 Iter. 9: Coupled cluster CC3 energy : -106.6494013869936737 Iter. 10: Coupled cluster CC3 energy : -106.6494014667278094 Iter. 11: Coupled cluster CC3 energy : -106.6494014600342553 CC3 energy converged to within 0.10D-07 is -106.649401460034 Final 2-norm of the CC vector function: 7.07017328D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4458050069 Total RSTAR energy: -106.6454632857 Total CC3 energy: -106.6494014600 +--------------------------------------------+ ! 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= 0.344759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1838046671 5.0015794149 2 0.2790926899 7.5944984138 3 0.3408641708 9.2753859141 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.465596792976953 @@ 1 2 -106.370308770178838 @@ 1 3 -106.308537289269054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6899 % Double Excitation Contribution : 10.3101 % ||T1||/||T2|| : 2.9494 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 | | 0.824643 | | 1 1 | 2 2 | 14 | | -0.299676 | | 1 1 | 3 2 | 15 | | -0.326796 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.083855 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.125284 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.068676 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.092666 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.081611 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.092666 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.081611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.189409 Printed all double excitations greater than 0.064219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1918 % Double Excitation Contribution : 8.8082 % ||T1||/||T2|| : 3.2176 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 | | 0.249172 | | 1 1 | 2 2 | 14 | | 0.871387 | | 1 1 | 3 2 | 15 | | -0.223564 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.103806 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.060868 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.072441 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.060794 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.084273 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.084890 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.084273 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.084890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190989 Printed all double excitations greater than 0.059357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3418 % Double Excitation Contribution : 9.6582 % ||T1||/||T2|| : 3.0584 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 | | 0.384038 | | 1 1 | 3 2 | 15 | | 0.857035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.075953 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.102909 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.078227 | | 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.093754 | | 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.083356 | | 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.093754 | | 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.083356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.190097 Printed all double excitations greater than 0.062155 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= 0.340864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183830 5.002259 2 0.279109 7.594930 3 0.340883 9.275892 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.308518703554384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7113 % Double Excitation Contribution : 10.2887 % ||T1||/||T2|| : 2.9529 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 | | 0.824728 | | 1 1 | 2 2 | 14 | | -0.299759 | | 1 1 | 3 2 | 15 | | -0.326822 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.083678 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.125056 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.068619 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.092552 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.081543 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.092552 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.081543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.189432 Printed all double excitations greater than 0.064152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2067 % Double Excitation Contribution : 8.7933 % ||T1||/||T2|| : 3.2206 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 | | 0.249236 | | 1 1 | 2 2 | 14 | | 0.871441 | | 1 1 | 3 2 | 15 | | -0.223603 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.103647 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.060824 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.072389 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.060795 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.084173 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.084827 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.084173 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.084827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.191004 Printed all double excitations greater than 0.059307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3588 % Double Excitation Contribution : 9.6412 % ||T1||/||T2|| : 3.0614 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 | | 0.384096 | | 1 1 | 3 2 | 15 | | 0.857104 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.075833 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.102758 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.078161 | | 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.093657 | | 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.083299 | | 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.093657 | | 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.083299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190115 Printed all double excitations greater than 0.062100 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= 0.279109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184215 5.012744 2 0.279358 7.601711 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= 0.279358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184214 5.012714 2 0.279358 7.601711 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.370043695149960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0301 % Double Excitation Contribution : 9.9699 % ||T1||/||T2|| : 3.0050 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 | | 0.825970 | | 1 1 | 2 2 | 14 | | -0.300975 | | 1 1 | 3 2 | 15 | | -0.327158 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.080982 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.121592 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.067871 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.090828 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.080541 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.090828 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.080541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.189768 Printed all double excitations greater than 0.063150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4271 % Double Excitation Contribution : 8.5729 % ||T1||/||T2|| : 3.2657 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 | | 0.250263 | | 1 1 | 2 2 | 14 | | 0.872236 | | 1 1 | 3 2 | 15 | | -0.224082 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.101228 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.060215 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.071587 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.060851 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.082701 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.083890 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.082701 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.083890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191235 Printed all double excitations greater than 0.058559 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184715 5.026360 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184714 5.026317 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.464687700347625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4517 % Double Excitation Contribution : 9.5483 % ||T1||/||T2|| : 3.0778 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 | | 0.827529 | | 1 1 | 2 2 | 14 | | -0.302467 | | 1 1 | 3 2 | 15 | | -0.327831 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.077411 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.116944 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.066725 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.088454 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.079132 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.088454 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.079132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190212 Printed all double excitations greater than 0.061801 -------------------------- 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= 0.342075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1800556043 4.8995622288 2 0.2741852431 7.4609599934 3 0.3391000294 9.2273811867 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.469345855695877 @@ 1 2 -106.375216216983389 @@ 1 3 -106.310301430595189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8006 % Double Excitation Contribution (+/-): 0.9886 % / 2.2108 % ||T1||/||T2|| : 5.5006 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 | | 0.845142 | | 1 1 | 2 2 | 14 | | -0.349990 | | 1 1 | 3 2 | 15 | | -0.335723 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.041835 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.040163 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048057 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.041662 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.040163 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048057 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.041662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196775 Printed all double excitations greater than 0.035773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7146 % Double Excitation Contribution (+/-): 0.9950 % / 2.2904 % ||T1||/||T2|| : 5.4257 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 | | 0.273763 | | 1 1 | 2 2 | 14 | | 0.883491 | | 1 1 | 3 2 | 15 | | -0.255986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.058529 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.043571 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.037924 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.042700 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.043280 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.037924 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.042700 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.043280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196687 Printed all double excitations greater than 0.036251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3421 % Double Excitation Contribution (+/-): 1.1149 % / 2.5430 % ||T1||/||T2|| : 5.1321 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 | | 0.407305 | | 1 1 | 3 2 | 15 | | 0.875248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.044999 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.047287 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.038487 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (+) 340 | 0.041470 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.048180 | | 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.042390 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (+) 480 | 0.041470 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.048180 | | 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.042390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196308 Printed all double excitations greater than 0.038251 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= 0.339100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180067 4.899860 2 0.274196 7.461242 3 0.339119 9.227897 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.310282489836908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8049 % Double Excitation Contribution (+/-): 0.9872 % / 2.2079 % ||T1||/||T2|| : 5.5043 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 | | 0.845137 | | 1 1 | 2 2 | 14 | | -0.350062 | | 1 1 | 3 2 | 15 | | -0.335720 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.041797 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.040125 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048016 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.041636 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.040125 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048016 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.041636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.196779 Printed all double excitations greater than 0.035750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7191 % Double Excitation Contribution (+/-): 0.9936 % / 2.2873 % ||T1||/||T2|| : 5.4295 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 | | 0.273859 | | 1 1 | 2 2 | 14 | | 0.883472 | | 1 1 | 3 2 | 15 | | -0.256060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.058447 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.043532 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.037891 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.042667 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.043257 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.037891 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.042667 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.043257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196692 Printed all double excitations greater than 0.036227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3474 % Double Excitation Contribution (+/-): 1.1133 % / 2.5393 % ||T1||/||T2|| : 5.1359 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 | | 0.407356 | | 1 1 | 3 2 | 15 | | 0.875256 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.044929 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.047236 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.038460 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (+) 340 | 0.041433 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.048143 | | 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.042367 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (+) 480 | 0.041433 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.048143 | | 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.042367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038224 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= 0.274196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180181 4.902965 2 0.274349 7.465405 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= 0.274349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180182 4.903007 2 0.274350 7.465445 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.375051407841539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8934 % Double Excitation Contribution (+/-): 0.9562 % / 2.1504 % ||T1||/||T2|| : 5.5848 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 | | 0.845192 | | 1 1 | 2 2 | 14 | | -0.351163 | | 1 1 | 3 2 | 15 | | -0.335632 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.041068 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.039258 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.047153 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.041107 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.039258 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.047153 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.041107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8162 % Double Excitation Contribution (+/-): 0.9633 % / 2.2205 % ||T1||/||T2|| : 5.5144 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 | | 0.275319 | | 1 1 | 2 2 | 14 | | 0.883264 | | 1 1 | 3 2 | 15 | | -0.257033 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.056582 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.042826 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.037105 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.041901 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.042766 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.037105 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.041901 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.042766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196790 Printed all double excitations greater than 0.035686 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180343 4.907391 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180345 4.907432 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.469056652913991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0055 % Double Excitation Contribution (+/-): 0.9168 % / 2.0777 % ||T1||/||T2|| : 5.6917 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 | | 0.845162 | | 1 1 | 2 2 | 14 | | -0.352449 | | 1 1 | 3 2 | 15 | | -0.335852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.040114 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.038142 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.046037 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.040418 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.038142 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.046037 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.040418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196983 Printed all double excitations greater than 0.034609 ******************************************************************************* -------------------------- 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= 0.374321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2643653485 7.1937470709 2 0.3215616567 8.7501377875 3 0.3727520215 10.1430984728 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.385036111494927 @@ 2 2 -106.327839803338833 @@ 2 3 -106.276649438509338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4024 % Double Excitation Contribution : 9.5976 % ||T1||/||T2|| : 3.0691 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 | | 0.880882 | | 2 1 | 2 2 | 7 | | -0.336108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.096653 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.089555 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.094367 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.087794 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.087025 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.107395 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.078069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190160 Printed all double excitations greater than 0.061960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5104 % Double Excitation Contribution : 8.4896 % ||T1||/||T2|| : 3.2832 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 | | 0.834001 | | 1 2 | 2 1 | 12 | | -0.333995 | | 1 2 | 3 1 | 13 | | -0.303563 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.101108 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.088176 | | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.075508 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.083795 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.061169 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.085563 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.072728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.191322 Printed all double excitations greater than 0.058274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1298 % Double Excitation Contribution : 8.8702 % ||T1||/||T2|| : 3.2053 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 | | 0.335861 | | 2 1 | 2 2 | 7 | | 0.887410 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.076935 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.091531 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.075104 | | 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.100464 | | 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.081447 | | 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.089644 | | 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.078931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190924 Printed all double excitations greater than 0.059566 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= 0.372752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264373 7.193965 2 0.321564 8.750207 3 0.372759 10.143286 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.276642549203999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4092 % Double Excitation Contribution : 9.5908 % ||T1||/||T2|| : 3.0703 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 | | 0.880912 | | 2 1 | 2 2 | 7 | | -0.336133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.096616 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.089529 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.094330 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.087766 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.086963 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.107324 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.078031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190167 Printed all double excitations greater than 0.061938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5157 % Double Excitation Contribution : 8.4843 % ||T1||/||T2|| : 3.2843 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 | | 0.834011 | | 1 2 | 2 1 | 12 | | -0.334001 | | 1 2 | 3 1 | 13 | | -0.303614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.101071 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.088154 | | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.075454 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.083750 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.061136 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.085529 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.072709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.191328 Printed all double excitations greater than 0.058256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1352 % Double Excitation Contribution : 8.8648 % ||T1||/||T2|| : 3.2063 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 | | 0.335898 | | 2 1 | 2 2 | 7 | | 0.887427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.076895 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.091487 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.075080 | | 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.100436 | | 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.081429 | | 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.089617 | | 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.078914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190930 Printed all double excitations greater than 0.059548 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= 0.321564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264578 7.199524 2 0.321668 8.753026 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= 0.321668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264577 7.199514 2 0.321668 8.753022 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.327733825239562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6281 % Double Excitation Contribution : 9.3719 % ||T1||/||T2|| : 3.1097 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 | | 0.881854 | | 2 1 | 2 2 | 7 | | -0.336740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.095274 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.088714 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.092946 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.086933 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.084735 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.105081 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.077147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.190398 Printed all double excitations greater than 0.061227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6775 % Double Excitation Contribution : 8.3225 % ||T1||/||T2|| : 3.3190 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 | | 0.834607 | | 1 2 | 2 1 | 12 | | -0.334463 | | 1 2 | 3 1 | 13 | | -0.303980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.100197 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.087629 | | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.073670 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.081819 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.060453 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.084534 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.072127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.191497 Printed all double excitations greater than 0.057697 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264785 7.205173 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264785 7.205157 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.384616803550657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8493 % Double Excitation Contribution : 9.1507 % ||T1||/||T2|| : 3.1509 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 | | 0.882767 | | 2 1 | 2 2 | 7 | | -0.337479 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.093885 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.087856 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.091517 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.086058 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.082500 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.102806 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.076215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190630 Printed all double excitations greater than 0.060500 ******************************************************************************* -------------------------- 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= 0.370320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2625289764 7.1437768439 2 0.3180214442 8.6538037055 3 0.3692426164 10.0476027014 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.386872483601906 @@ 2 2 -106.331380015820386 @@ 2 3 -106.280158843641630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6355 % Double Excitation Contribution (+/-): 0.9047 % / 2.4598 % ||T1||/||T2|| : 5.3593 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 | | 0.900340 | | 2 1 | 2 2 | 7 | | -0.367836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.047557 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.037770 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.044886 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.043404 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.048066 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.038824 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.044763 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.043498 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.054110 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.040123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196607 Printed all double excitations greater than 0.036685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2082 % Double Excitation Contribution (+/-): 0.7336 % / 2.0582 % ||T1||/||T2|| : 5.9008 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 | | 0.844157 | | 1 2 | 2 1 | 12 | | -0.367520 | | 1 2 | 3 1 | 13 | | -0.311585 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.046840 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.043064 | | 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.037173 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.040865 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.036912 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.043606 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.036891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197188 Printed all double excitations greater than 0.033417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8463 % Double Excitation Contribution (+/-): 0.8763 % / 2.2774 % ||T1||/||T2|| : 5.5416 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 | | 0.368570 | | 2 1 | 2 2 | 7 | | 0.902935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | 0.039858 | | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.037902 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.046230 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.036984 | | 1 1 2 1 | 4 10 1 1 | 14 10 | (-) 230 | -0.041915 | | 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.039922 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (+) 235 | 0.040336 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.045604 | | 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.040127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196821 Printed all double excitations greater than 0.035517 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= 0.369243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262519 7.143493 2 0.318013 8.653574 3 0.369233 10.047351 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.280168084763943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6354 % Double Excitation Contribution (+/-): 0.9048 % / 2.4598 % ||T1||/||T2|| : 5.3593 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 | | 0.900347 | | 2 1 | 2 2 | 7 | | -0.367820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.047557 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.037771 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.044887 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.043404 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.048067 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.038824 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.044763 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.043498 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.054111 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.040123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196607 Printed all double excitations greater than 0.036685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2082 % Double Excitation Contribution (+/-): 0.7336 % / 2.0582 % ||T1||/||T2|| : 5.9008 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 | | 0.844157 | | 1 2 | 2 1 | 12 | | -0.367520 | | 1 2 | 3 1 | 13 | | -0.311585 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.046840 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.043064 | | 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.037173 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.040865 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.036912 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.043606 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.036891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197188 Printed all double excitations greater than 0.033417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8464 % Double Excitation Contribution (+/-): 0.8763 % / 2.2774 % ||T1||/||T2|| : 5.5416 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 | | 0.368550 | | 2 1 | 2 2 | 7 | | 0.902943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | 0.039857 | | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.037902 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.046230 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.036985 | | 1 1 2 1 | 4 10 1 1 | 14 10 | (-) 230 | -0.041915 | | 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.039923 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (+) 235 | 0.040337 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.045604 | | 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.040128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196821 Printed all double excitations greater than 0.035517 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= 0.318013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262716 7.148879 2 0.318078 8.655339 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.331323595302592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7203 % Double Excitation Contribution (+/-): 0.8825 % / 2.3972 % ||T1||/||T2|| : 5.4306 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 | | 0.900621 | | 2 1 | 2 2 | 7 | | -0.368206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046827 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.037315 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.044432 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.042631 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.047331 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.038358 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.044306 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.042254 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.052864 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.039657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196693 Printed all double excitations greater than 0.036220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2729 % Double Excitation Contribution (+/-): 0.7145 % / 2.0126 % ||T1||/||T2|| : 5.9724 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 | | 0.844226 | | 1 2 | 2 1 | 12 | | -0.367970 | | 1 2 | 3 1 | 13 | | -0.311798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.046357 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.042762 | | 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.036030 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.039827 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.036370 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.043087 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.036580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033028 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262890 7.153610 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262892 7.153652 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.386509572845810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8016 % Double Excitation Contribution (+/-): 0.8610 % / 2.3374 % ||T1||/||T2|| : 5.5014 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 | | 0.900799 | | 2 1 | 2 2 | 7 | | -0.368766 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046106 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.036863 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.043977 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041871 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046603 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.037895 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.043847 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.041073 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.051665 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.039178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035768 ******************************************************************************* -------------------------- 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= 0.374321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2643653485 7.1937470709 2 0.3215616567 8.7501377875 3 0.3727520215 10.1430984728 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.385036111494941 @@ 3 2 -106.327839803338833 @@ 3 3 -106.276649438509338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4024 % Double Excitation Contribution : 9.5976 % ||T1||/||T2|| : 3.0691 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 | | 0.880882 | | 3 1 | 2 2 | 7 | | -0.336108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.094367 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.087794 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.096653 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.089555 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.087025 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.107395 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.078069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190160 Printed all double excitations greater than 0.061960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5104 % Double Excitation Contribution : 8.4896 % ||T1||/||T2|| : 3.2832 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 | | 0.834001 | | 1 3 | 2 1 | 14 | | -0.333995 | | 1 3 | 3 1 | 15 | | -0.303563 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.085563 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.072728 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.101108 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.088176 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.075508 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.083795 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.061169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.191322 Printed all double excitations greater than 0.058274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1298 % Double Excitation Contribution : 8.8702 % ||T1||/||T2|| : 3.2053 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 | | 0.335861 | | 3 1 | 2 2 | 7 | | 0.887410 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.076935 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.091531 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.075104 | | 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.089644 | | 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.078931 | | 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.100464 | | 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.081447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190924 Printed all double excitations greater than 0.059566 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= 0.372752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264373 7.193965 2 0.321564 8.750207 3 0.372759 10.143286 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.276642549203999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4092 % Double Excitation Contribution : 9.5908 % ||T1||/||T2|| : 3.0703 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 | | 0.880912 | | 3 1 | 2 2 | 7 | | -0.336133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.094330 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.087766 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.096616 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.089529 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.086963 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.107324 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.078031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190167 Printed all double excitations greater than 0.061938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5157 % Double Excitation Contribution : 8.4843 % ||T1||/||T2|| : 3.2843 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 | | 0.834011 | | 1 3 | 2 1 | 14 | | -0.334001 | | 1 3 | 3 1 | 15 | | -0.303614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.085529 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.072709 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.101071 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.088154 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.075454 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.083750 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.061136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.191328 Printed all double excitations greater than 0.058256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1352 % Double Excitation Contribution : 8.8648 % ||T1||/||T2|| : 3.2063 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 | | 0.335898 | | 3 1 | 2 2 | 7 | | 0.887427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.076895 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.091487 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.075080 | | 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.089617 | | 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.078914 | | 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.100436 | | 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.081429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190930 Printed all double excitations greater than 0.059548 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= 0.321564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264578 7.199524 2 0.321668 8.753026 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= 0.321668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264577 7.199514 2 0.321668 8.753022 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.327733825239562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6281 % Double Excitation Contribution : 9.3719 % ||T1||/||T2|| : 3.1097 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 | | 0.881854 | | 3 1 | 2 2 | 7 | | -0.336740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.092946 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.086933 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.095274 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.088714 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.084735 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.105081 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.077147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.190398 Printed all double excitations greater than 0.061227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6775 % Double Excitation Contribution : 8.3225 % ||T1||/||T2|| : 3.3190 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 | | 0.834607 | | 1 3 | 2 1 | 14 | | -0.334463 | | 1 3 | 3 1 | 15 | | -0.303980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.084534 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.072127 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.100197 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.087629 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.073670 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.081819 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.060453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.191497 Printed all double excitations greater than 0.057697 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264785 7.205173 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264785 7.205157 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.384616803550657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8493 % Double Excitation Contribution : 9.1507 % ||T1||/||T2|| : 3.1509 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 | | 0.882767 | | 3 1 | 2 2 | 7 | | -0.337479 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.091517 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.086058 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.093885 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.087856 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.082500 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.102806 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.076215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190630 Printed all double excitations greater than 0.060500 ******************************************************************************* -------------------------- 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= 0.370320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2625289764 7.1437768439 2 0.3180214442 8.6538037055 3 0.3692426164 10.0476027014 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.386872483601906 @@ 3 2 -106.331380015820386 @@ 3 3 -106.280158843641630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6355 % Double Excitation Contribution (+/-): 0.9047 % / 2.4598 % ||T1||/||T2|| : 5.3593 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 | | 0.900340 | | 3 1 | 2 2 | 7 | | -0.367836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.048066 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.044763 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.047557 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.037770 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.044886 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.043498 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.054110 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.040123 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.043404 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.038824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196607 Printed all double excitations greater than 0.036685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2082 % Double Excitation Contribution (+/-): 0.7336 % / 2.0582 % ||T1||/||T2|| : 5.9008 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 | | 0.844157 | | 1 3 | 2 1 | 14 | | -0.367520 | | 1 3 | 3 1 | 15 | | -0.311585 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.043606 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.036891 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.046840 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.043064 | | 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.037173 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.040865 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.036912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197188 Printed all double excitations greater than 0.033417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8463 % Double Excitation Contribution (+/-): 0.8763 % / 2.2774 % ||T1||/||T2|| : 5.5416 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 | | 0.368570 | | 3 1 | 2 2 | 7 | | 0.902935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.039858 | | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.037902 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.046230 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.036984 | | 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.045604 | | 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.040127 | | 1 1 3 1 | 7 10 1 1 | 19 10 | (-) 235 | -0.041915 | | 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.039922 | | 4 2 1 1 | 1 5 1 2 | 1 10 | (+) 943 | -0.040336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196821 Printed all double excitations greater than 0.035517 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= 0.369243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262519 7.143493 2 0.318013 8.653574 3 0.369233 10.047351 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.280168084763957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6354 % Double Excitation Contribution (+/-): 0.9048 % / 2.4598 % ||T1||/||T2|| : 5.3593 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 | | 0.900347 | | 3 1 | 2 2 | 7 | | -0.367820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.048067 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.044763 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.047557 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.037771 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.044887 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.043498 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.054111 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.040123 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.043404 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.038824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196607 Printed all double excitations greater than 0.036685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2082 % Double Excitation Contribution (+/-): 0.7336 % / 2.0582 % ||T1||/||T2|| : 5.9008 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 | | 0.844157 | | 1 3 | 2 1 | 14 | | -0.367520 | | 1 3 | 3 1 | 15 | | -0.311585 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.043606 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.036891 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.046840 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.043064 | | 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.037173 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.040865 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.036912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197188 Printed all double excitations greater than 0.033417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8464 % Double Excitation Contribution (+/-): 0.8763 % / 2.2774 % ||T1||/||T2|| : 5.5416 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 | | 0.368550 | | 3 1 | 2 2 | 7 | | 0.902943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.039857 | | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.037902 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.046230 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.036985 | | 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.045604 | | 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.040128 | | 1 1 3 1 | 7 10 1 1 | 19 10 | (-) 235 | -0.041915 | | 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.039923 | | 4 2 1 1 | 1 5 1 2 | 1 10 | (+) 943 | -0.040337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196821 Printed all double excitations greater than 0.035517 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= 0.318013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262716 7.148879 2 0.318078 8.655339 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.331323595302592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7203 % Double Excitation Contribution (+/-): 0.8825 % / 2.3972 % ||T1||/||T2|| : 5.4306 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 | | 0.900621 | | 3 1 | 2 2 | 7 | | -0.368206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.047331 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.044306 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046827 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.037315 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.044432 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.042254 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.052864 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.039657 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.042631 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.038358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196693 Printed all double excitations greater than 0.036220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2729 % Double Excitation Contribution (+/-): 0.7145 % / 2.0126 % ||T1||/||T2|| : 5.9724 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 | | 0.844226 | | 1 3 | 2 1 | 14 | | -0.367970 | | 1 3 | 3 1 | 15 | | -0.311798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.043087 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.036580 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.046357 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.042762 | | 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.036030 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.039827 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.036370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033028 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262890 7.153610 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262892 7.153652 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.386509572845810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8016 % Double Excitation Contribution (+/-): 0.8610 % / 2.3374 % ||T1||/||T2|| : 5.5014 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 | | 0.900799 | | 3 1 | 2 2 | 7 | | -0.368766 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046603 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.043847 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046106 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.036863 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.043977 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.041073 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.051665 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.039178 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041871 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.037895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035768 ******************************************************************************* -------------------------- 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= 0.494443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3994612566 10.8698937301 2 0.4012459649 10.9184581128 3 0.4935289144 13.4296049074 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.249940203444211 @@ 4 2 -106.248155495164468 @@ 4 3 -106.155872545671969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4151 % Double Excitation Contribution : 8.5849 % ||T1||/||T2|| : 3.2632 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 | | 0.630219 | | 2 3 | 2 1 | 11 | | -0.228914 | | 3 2 | 1 1 | 5 | | 0.630219 | | 3 2 | 2 1 | 6 | | -0.228914 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.058949 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.072010 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.067051 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.068966 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.064295 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.058949 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.068966 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064295 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.072010 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.067051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.191222 Printed all double excitations greater than 0.058600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6052 % Double Excitation Contribution : 8.3948 % ||T1||/||T2|| : 3.3034 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 | | 0.631772 | | 2 3 | 2 1 | 11 | | -0.227029 | | 3 2 | 1 1 | 5 | | -0.631772 | | 3 2 | 2 1 | 6 | | 0.227029 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | 0.059189 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.071240 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.066726 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.069189 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.064397 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.059189 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.069189 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064397 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.071240 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.066726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.191421 Printed all double excitations greater than 0.057948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9150 % Double Excitation Contribution : 9.0850 % ||T1||/||T2|| : 3.1634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | -0.945022 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 2 1 | 4 7 | 664 | -0.063547 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | -0.097754 | | 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | -0.090794 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.082589 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.101083 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.080802 | | 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | -0.097754 | | 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | -0.090794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190699 Printed all double excitations greater than 0.060283 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= 0.493529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399464 10.869957 2 0.401248 10.918517 3 0.493530 13.429643 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 -106.155871132941371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4151 % Double Excitation Contribution : 8.5849 % ||T1||/||T2|| : 3.2632 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 | | 0.630219 | | 2 3 | 2 1 | 11 | | -0.228914 | | 3 2 | 1 1 | 5 | | 0.630219 | | 3 2 | 2 1 | 6 | | -0.228914 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.058949 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.072010 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.067051 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.068966 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.064295 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.058949 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.068966 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064295 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.072010 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.067051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.191222 Printed all double excitations greater than 0.058600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6052 % Double Excitation Contribution : 8.3948 % ||T1||/||T2|| : 3.3034 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 | | 0.631772 | | 2 3 | 2 1 | 11 | | -0.227029 | | 3 2 | 1 1 | 5 | | -0.631772 | | 3 2 | 2 1 | 6 | | 0.227029 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | 0.059189 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.071240 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.066726 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.069189 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.064397 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.059189 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.069189 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064397 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.071240 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.066726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.191421 Printed all double excitations greater than 0.057948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9150 % Double Excitation Contribution : 9.0850 % ||T1||/||T2|| : 3.1634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | -0.945022 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 2 1 | 4 7 | 664 | -0.063547 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | -0.097754 | | 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | -0.090794 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.082589 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.101083 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.080802 | | 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | -0.097754 | | 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | -0.090794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190699 Printed all double excitations greater than 0.060283 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= 0.401248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399738 10.877429 2 0.401510 10.925633 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= 0.401510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399738 10.877418 2 0.401509 10.925623 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.247892189896277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7711 % Double Excitation Contribution : 8.2289 % ||T1||/||T2|| : 3.3395 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 | | 0.631366 | | 2 3 | 2 1 | 11 | | -0.229500 | | 3 2 | 1 1 | 5 | | 0.631366 | | 3 2 | 2 1 | 6 | | -0.229500 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070661 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.066252 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.065763 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062838 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.065763 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062838 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070661 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.066252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191595 Printed all double excitations greater than 0.057372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9648 % Double Excitation Contribution : 8.0352 % ||T1||/||T2|| : 3.3831 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 | | 0.632890 | | 2 3 | 2 1 | 11 | | -0.227706 | | 3 2 | 1 1 | 5 | | -0.632890 | | 3 2 | 2 1 | 6 | | 0.227706 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069853 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.065913 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.065981 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062912 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.056970 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.065981 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062912 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.056970 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.069853 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.065913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.191797 Printed all double excitations greater than 0.056693 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399747 10.877679 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.249654099508120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7769 % Double Excitation Contribution : 8.2231 % ||T1||/||T2|| : 3.3408 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 | | 0.631378 | | 2 3 | 2 1 | 11 | | -0.229532 | | 3 2 | 1 1 | 5 | | 0.631378 | | 3 2 | 2 1 | 6 | | -0.229532 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070638 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.066236 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.065719 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062811 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.065719 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062811 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070638 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.066236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191601 Printed all double excitations greater than 0.057352 ******************************************************************************* -------------------------- 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= 0.494959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3962347199 10.7820952015 2 0.4006598748 10.9025097908 3 0.4942710725 13.4498000590 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.253166740098337 @@ 4 2 -106.248741585230363 @@ 4 3 -106.155130387485698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9001 % Double Excitation Contribution (+/-): 0.9868 % / 2.1131 % ||T1||/||T2|| : 5.5909 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 | | 0.637290 | | 2 3 | 2 1 | 11 | | -0.257920 | | 3 2 | 1 1 | 5 | | 0.637291 | | 3 2 | 2 1 | 6 | | -0.257920 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035795 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7582 % Double Excitation Contribution (+/-): 1.0328 % / 2.2091 % ||T1||/||T2|| : 5.4632 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 | | 0.647577 | | 2 3 | 2 1 | 11 | | -0.237212 | | 3 2 | 1 1 | 5 | | -0.647576 | | 3 2 | 2 1 | 6 | | 0.237212 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.037000 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.037000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196731 Printed all double excitations greater than 0.036010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6874 % Double Excitation Contribution (+/-): 0.9113 % / 2.4013 % ||T1||/||T2|| : 5.4026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | -0.957788 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 2 | 23 7 | (+) 167 | 0.040508 | | 3 1 1 2 | 2 1 2 1 | 7 11 | (+) 247 | 0.040508 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | 0.050544 | | 4 1 1 1 | 2 8 1 1 | 2 8 | (-) 676 | 0.046667 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.042254 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.051636 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.040013 | | 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | 0.050544 | | 2 1 3 1 | 2 7 1 1 | 11 7 | (-) 671 | 0.046667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036401 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= 0.494271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396229 10.781947 2 0.400654 10.902360 3 0.494265 13.449626 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.155136791500809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9001 % Double Excitation Contribution (+/-): 0.9868 % / 2.1131 % ||T1||/||T2|| : 5.5909 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 | | 0.637290 | | 2 3 | 2 1 | 11 | | -0.257919 | | 3 2 | 1 1 | 5 | | 0.637291 | | 3 2 | 2 1 | 6 | | -0.257919 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035795 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7582 % Double Excitation Contribution (+/-): 1.0328 % / 2.2091 % ||T1||/||T2|| : 5.4632 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 | | 0.647577 | | 2 3 | 2 1 | 11 | | -0.237212 | | 3 2 | 1 1 | 5 | | -0.647576 | | 3 2 | 2 1 | 6 | | 0.237212 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.037000 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.037000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196731 Printed all double excitations greater than 0.036010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6874 % Double Excitation Contribution (+/-): 0.9113 % / 2.4013 % ||T1||/||T2|| : 5.4026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | -0.957788 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 2 | 23 7 | (+) 167 | 0.040508 | | 3 1 1 2 | 2 1 2 1 | 7 11 | (+) 247 | 0.040508 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | 0.050544 | | 4 1 1 1 | 2 8 1 1 | 2 8 | (-) 676 | 0.046667 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.042254 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.051636 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.040013 | | 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | 0.050544 | | 2 1 3 1 | 2 7 1 1 | 11 7 | (-) 671 | 0.046667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036401 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= 0.400654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396448 10.787910 2 0.400922 10.909638 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= 0.400922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396450 10.787964 2 0.400924 10.909693 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.248477608207779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0671 % Double Excitation Contribution (+/-): 0.9156 % / 2.0174 % ||T1||/||T2|| : 5.7529 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 | | 0.637605 | | 2 3 | 2 1 | 11 | | -0.258577 | | 3 2 | 1 1 | 5 | | 0.637605 | | 3 2 | 2 1 | 6 | | -0.258577 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035042 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197045 Printed all double excitations greater than 0.034252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9321 % Double Excitation Contribution (+/-): 0.9580 % / 2.1099 % ||T1||/||T2|| : 5.6210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.648015 | | 2 3 | 2 1 | 11 | | -0.237683 | | 3 2 | 1 1 | 5 | | -0.648015 | | 3 2 | 2 1 | 6 | | 0.237683 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.036244 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.036244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.035031 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396477 10.788695 Converged root to diff. -0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.252924188166219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0736 % Double Excitation Contribution (+/-): 0.9131 % / 2.0133 % ||T1||/||T2|| : 5.7595 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 | | 0.637628 | | 2 3 | 2 1 | 11 | | -0.258598 | | 3 2 | 1 1 | 5 | | 0.637628 | | 3 2 | 2 1 | 6 | | -0.258598 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035012 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197052 Printed all double excitations greater than 0.034214 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.4458050069 Total MP2 energy: -106.6448245100 Total CC2 energy: -106.6497909215 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1491863 | 4.05956 | 32742.597 | 91.02 | | ^1A1 | 2 | 0.2398850 | 6.52760 | 52648.667 | 91.88 | | ^1A1 | 3 | 0.2977224 | 8.10144 | 65342.520 | 90.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1498304 | 4.07709 | 32883.966 | 97.26 | | ^3A1 | 2 | 0.2377386 | 6.46920 | 52177.588 | 96.97 | | ^3A1 | 3 | 0.2971051 | 8.08464 | 65207.027 | 96.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2269315 | 6.17512 | 49805.700 | 90.92 | | ^1B1 | 2 | 0.2960653 | 8.05635 | 64978.820 | 92.26 | | ^1B1 | 3 | 0.3421501 | 9.31038 | 75093.258 | 91.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2261898 | 6.15494 | 49642.931 | 96.78 | | ^3B1 | 2 | 0.2942141 | 8.00597 | 64572.541 | 97.46 | | ^3B1 | 3 | 0.3391514 | 9.22878 | 74435.127 | 97.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2269315 | 6.17512 | 49805.700 | 90.92 | | ^1B2 | 2 | 0.2960653 | 8.05635 | 64978.820 | 92.26 | | ^1B2 | 3 | 0.3421501 | 9.31038 | 75093.258 | 91.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2261898 | 6.15494 | 49642.931 | 96.78 | | ^3B2 | 2 | 0.2942141 | 8.00597 | 64572.541 | 97.46 | | ^3B2 | 3 | 0.3391514 | 9.22878 | 74435.127 | 97.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3699055 | 10.06564 | 81184.866 | 92.18 | | ^1A2 | 2 | 0.3713801 | 10.10577 | 81508.518 | 92.37 | | ^1A2 | 3 | 0.4637486 | 12.61924 | 101781.050 | 92.11 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3678038 | 10.00845 | 80723.596 | 97.11 | | ^3A2 | 2 | 0.3710058 | 10.09558 | 81426.363 | 96.98 | | ^3A2 | 3 | 0.4646396 | 12.64349 | 101976.602 | 97.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.5006046689 2 ^1A1 -106.4099059423 3 ^1A1 -106.3520684916 1 ^3A1 -106.4999605486 2 ^3A1 -106.4120523348 3 ^3A1 -106.3526858436 1 ^1B1 -106.4228594543 2 ^1B1 -106.3537256311 3 ^1B1 -106.3076408602 1 ^3B1 -106.4236010809 2 ^3B1 -106.3555767737 3 ^3B1 -106.3106395258 1 ^1B2 -106.4228594543 2 ^1B2 -106.3537256311 3 ^1B2 -106.3076408602 1 ^3B2 -106.4236010809 2 ^3B2 -106.3555767737 3 ^3B2 -106.3106395258 1 ^1A2 -106.2798854493 2 ^1A2 -106.2784107836 3 ^1A2 -106.1860423328 1 ^3A2 -106.2819871522 2 ^3A2 -106.2787851088 3 ^3A2 -106.1851513294 Total SCF energy: -106.4458050069 Total RSTAR energy: -106.6497909215 Total CCSD energy: -106.6454632857 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1885143 | 5.12974 | 41374.112 | 95.11 | | ^1A1 | 2 | 0.2816333 | 7.66363 | 61811.365 | 95.42 | | ^1A1 | 3 | 0.3447587 | 9.38136 | 75665.780 | 95.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1799227 | 4.89594 | 39488.459 | 98.41 | | ^3A1 | 2 | 0.2742589 | 7.46296 | 60192.866 | 98.40 | | ^3A1 | 3 | 0.3420750 | 9.30833 | 75076.780 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2666206 | 7.25512 | 58516.457 | 95.20 | | ^1B1 | 2 | 0.3221235 | 8.76543 | 70697.938 | 95.27 | | ^1B1 | 3 | 0.3743209 | 10.18579 | 82153.935 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2640025 | 7.18387 | 57941.858 | 98.39 | | ^3B1 | 2 | 0.3169293 | 8.62408 | 69557.937 | 98.56 | | ^3B1 | 3 | 0.3703195 | 10.07691 | 81275.743 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2666206 | 7.25512 | 58516.457 | 95.20 | | ^1B2 | 2 | 0.3221235 | 8.76543 | 70697.938 | 95.27 | | ^1B2 | 3 | 0.3743209 | 10.18579 | 82153.935 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2640025 | 7.18387 | 57941.858 | 98.39 | | ^3B2 | 2 | 0.3169293 | 8.62408 | 69557.937 | 98.56 | | ^3B2 | 3 | 0.3703195 | 10.07691 | 81275.743 | 98.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4004118 | 10.89576 | 87880.231 | 95.44 | | ^1A2 | 2 | 0.4020300 | 10.93979 | 88235.386 | 95.65 | | ^1A2 | 3 | 0.4944427 | 13.45447 | 108517.625 | 95.14 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3962930 | 10.78368 | 86976.266 | 98.58 | | ^3A2 | 2 | 0.4013720 | 10.92189 | 88090.979 | 98.50 | | ^3A2 | 3 | 0.4949588 | 13.46852 | 108630.908 | 98.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.4569489588 2 ^1A1 -106.3638299831 3 ^1A1 -106.3007046219 1 ^3A1 -106.4655406259 2 ^3A1 -106.3712044056 3 ^3A1 -106.3033883013 1 ^1B1 -106.3788426861 2 ^1B1 -106.3233397752 3 ^1B1 -106.2711424104 1 ^3B1 -106.3814607529 2 ^3B1 -106.3285340010 3 ^3B1 -106.2751437498 1 ^1B2 -106.3788426861 2 ^1B2 -106.3233397752 3 ^1B2 -106.2711424104 1 ^3B2 -106.3814607529 2 ^3B2 -106.3285340010 3 ^3B2 -106.2751437498 1 ^1A2 -106.2450514857 2 ^1A2 -106.2434332811 3 ^1A2 -106.1510206020 1 ^3A2 -106.2491702560 2 ^3A2 -106.2440912467 3 ^3A2 -106.1505044476 Total SCF energy: -106.4458050069 Total RSTAR energy: -106.6454632857 Total CC3 energy: -106.6494014600 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1847138 | 5.02632 | 40539.984 | 90.45 | | ^1A1 | 2 | 0.2793578 | 7.60171 | 61311.942 | 91.43 | | ^1A1 | 3 | 0.3408828 | 9.27589 | 74815.117 | 90.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1803448 | 4.90743 | 39581.110 | 97.01 | | ^3A1 | 2 | 0.2743501 | 7.46544 | 60212.876 | 96.82 | | ^3A1 | 3 | 0.3391190 | 9.22790 | 74428.010 | 96.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2647847 | 7.20516 | 58113.514 | 90.85 | | ^1B1 | 2 | 0.3216676 | 8.75302 | 70597.885 | 91.68 | | ^1B1 | 3 | 0.3727589 | 10.14329 | 81811.124 | 91.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2628919 | 7.15365 | 57698.099 | 96.80 | | ^3B1 | 2 | 0.3180779 | 8.65534 | 69810.021 | 97.27 | | ^3B1 | 3 | 0.3692334 | 10.04735 | 81037.358 | 96.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2647847 | 7.20516 | 58113.514 | 90.85 | | ^1B2 | 2 | 0.3216676 | 8.75302 | 70597.885 | 91.68 | | ^1B2 | 3 | 0.3727589 | 10.14329 | 81811.124 | 91.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2628919 | 7.15365 | 57698.099 | 96.80 | | ^3B2 | 2 | 0.3180779 | 8.65534 | 69810.021 | 97.27 | | ^3B2 | 3 | 0.3692334 | 10.04735 | 81037.358 | 96.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3997474 | 10.87768 | 87734.404 | 91.78 | | ^1A2 | 2 | 0.4015093 | 10.92562 | 88121.098 | 91.96 | | ^1A2 | 3 | 0.4935303 | 13.42964 | 108317.386 | 90.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3964773 | 10.78870 | 87016.702 | 97.07 | | ^3A2 | 2 | 0.4009239 | 10.90969 | 87992.614 | 96.93 | | ^3A2 | 3 | 0.4942647 | 13.44963 | 108478.555 | 96.69 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.4646877003 2 ^1A1 -106.3700436951 3 ^1A1 -106.3085187036 1 ^3A1 -106.4690566529 2 ^3A1 -106.3750514078 3 ^3A1 -106.3102824898 1 ^1B1 -106.3846168036 2 ^1B1 -106.3277338252 3 ^1B1 -106.2766425492 1 ^3B1 -106.3865095728 2 ^3B1 -106.3313235953 3 ^3B1 -106.2801680848 1 ^1B2 -106.3846168036 2 ^1B2 -106.3277338252 3 ^1B2 -106.2766425492 1 ^3B2 -106.3865095728 2 ^3B2 -106.3313235953 3 ^3B2 -106.2801680848 1 ^1A2 -106.2496540995 2 ^1A2 -106.2478921899 3 ^1A2 -106.1558711329 1 ^3A2 -106.2529241882 2 ^3A2 -106.2484776082 3 ^3A2 -106.1551367915 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 627.552 106.339 Date and time (Linux) : Wed Oct 9 16:46:18 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 28 seconds Total wall time used in DALTON: 1 minute 46 seconds Date and time (Linux) : Wed Oct 9 16:46:18 2019 Host name : nazare072.cluster