************************************************************************ *************** 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 16:39:49 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.100 ******************************************************************* *********** 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 0.56636347 Isotope 1 3 : 0.00000000 0.00000000 -1.53363653 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 -1.5336365256 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5663634744 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.327525 0.000000 1.000000 0.000000 IC 6.327525 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 79869.93 MHz ( 2.664174 cm-1) @ Nuclear repulsion energy : 12.857142857143 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 0.49636169 1.26162550 4.20832969 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 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 -26.383409 -2.629081 -1.527804 -0.663935 -0.180053 -0.104918 Huckel EWMO eigenvalues for symmetry : 2 -0.740977 -0.119023 Huckel EWMO eigenvalues for symmetry : 3 -0.740977 -0.119023 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:39:49 2019 Host name : nazare064.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -106.653815920 1.51D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.966186 @ MULPOP Li 0.63; F -0.63; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.736561542 6.15D-01 -8.27D-02 4 1 1 0 Virial theorem: -V/T = 1.995500 @ MULPOP Li 0.55; F -0.55; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.753577997 1.17D-01 -1.70D-02 4 1 1 0 Virial theorem: -V/T = 1.985687 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.755734316 3.34D-02 -2.16D-03 4 1 1 0 Virial theorem: -V/T = 1.986897 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.755990755 6.49D-03 -2.56D-04 4 1 1 0 Virial theorem: -V/T = 1.986798 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 6 -106.756001658 1.29D-03 -1.09D-05 4 1 1 0 Virial theorem: -V/T = 1.986785 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 7 -106.756001897 2.72D-04 -2.39D-07 4 1 1 0 Virial theorem: -V/T = 1.986803 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 8 -106.756001906 3.54D-05 -8.57D-09 4 1 1 0 Virial theorem: -V/T = 1.986800 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 9 -106.756001906 4.28D-06 -2.57D-10 4 1 1 0 Virial theorem: -V/T = 1.986800 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 10 -106.756001906 9.77D-07 -2.74D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.756001906032 9.77D-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 -26.12205057 -2.44154678 -1.41304727 -0.51759519 0.00948136 0.08306527 0.15575534 0.32432469 0.37739669 0.51237757 0.78385130 1.88715342 2.44325003 4.09383910 4.10029750 8.34721272 2 B1 -0.53379594 0.05394524 0.22859412 0.45098457 1.84644412 4.05852452 3 B2 -0.53379594 0.05394524 0.22859412 0.45098457 1.84644412 4.05852452 4 A2 0.37739669 4.10029750 E(LUMO) : 0.00948136 au (symmetry 1) - E(HOMO) : -0.51759519 au (symmetry 1) ------------------------------------------ gap : 0.52707655 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.756001906032 @ Nuclear repulsion: 12.857142857143 @ Electronic energy: -119.613144763175 @ Final gradient norm: 0.000000976563 Date and time (Linux) : Wed Oct 9 16:39:49 2019 Host name : nazare064.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 0.0007 0.9668 0.3010 -0.3746 0.1381 -0.1993 0.2528 2 Li :s 0.0017 0.0033 0.0651 -0.2509 0.0543 -0.2690 0.9155 3 Li :s -0.0002 -0.0028 0.0062 -0.0710 -0.9282 0.5867 -1.4918 4 Li :pz 0.0007 -0.0022 -0.0480 0.0602 0.1024 -0.4274 -0.7636 5 Li :pz -0.0002 0.0011 0.0115 -0.0587 0.4969 1.0522 0.3637 6 Li :dxx -0.0003 -0.0011 -0.0200 0.0739 0.0197 0.0818 0.1448 7 Li :dyy -0.0003 -0.0011 -0.0200 0.0739 0.0197 0.0818 0.1448 8 Li :dzz -0.0001 -0.0004 -0.0289 0.0479 -0.0017 -0.0369 0.2338 9 F :s 1.0007 -0.0033 0.0095 -0.0004 -0.0056 -0.0115 -0.0166 10 F :s 0.0050 0.1290 -0.9410 -0.0340 0.0155 -0.1090 -0.0317 11 F :s -0.0028 -0.0236 -0.0380 0.0273 0.0675 0.1283 0.1858 12 F :pz -0.0005 -0.0794 0.0527 -0.9950 0.0259 -0.0801 0.0492 13 F :pz 0.0005 0.0225 0.0196 -0.0555 -0.0236 -0.0443 -0.1457 16 F :dzz -0.0006 0.0056 -0.0053 0.0106 0.0005 -0.0033 -0.0042 Orbital 8 9 10 11 12 13 14 1 Li :s -0.3754 0.0000 0.4791 -1.5324 0.8135 -1.1126 0.1806 2 Li :s -0.8173 0.0000 1.0956 -5.2102 1.4440 -2.2992 0.0553 3 Li :s 0.7212 -0.0000 -0.5561 -0.1157 -0.1455 0.3750 0.0351 4 Li :pz -0.7859 -0.0000 1.3750 -0.4819 -0.2321 -1.0625 0.0043 5 Li :pz 0.4561 0.0000 -0.4595 0.2111 -0.0275 0.3319 -0.0131 6 Li :dxx -0.2549 -0.4997 -0.2725 1.3201 -0.2135 0.4114 -0.0183 7 Li :dyy -0.2549 0.4997 -0.2725 1.3201 -0.2135 0.4114 -0.0183 8 Li :dzz 0.3289 -0.0000 0.6730 1.2349 -0.5848 0.0819 -0.0475 9 F :s 0.0048 0.0000 0.0670 -0.0252 -0.0303 -0.7566 0.0373 10 F :s 0.1768 0.0000 -0.1110 0.0239 -0.1305 -3.0630 0.1865 11 F :s 0.1046 -0.0000 -1.3495 0.7095 0.2755 4.9573 -0.1733 12 F :pz -0.1640 -0.0000 -0.1203 -0.0793 -1.3771 0.0642 -0.1128 13 F :pz -0.1145 0.0000 -0.0848 -0.4031 2.1149 -0.2986 0.1937 14 F :dxx -0.0018 -0.0050 0.0236 -0.0084 -0.0229 -0.1411 0.2826 15 F :dyy -0.0018 0.0050 0.0236 -0.0084 -0.0229 -0.1411 0.2826 16 F :dzz 0.0046 -0.0000 0.0216 0.0023 0.0177 -0.1668 -0.5885 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1629 0.1238 -1.2255 0.7028 -0.6036 0.1200 2 Li :px 0.0345 -1.0664 0.7086 -0.2545 0.1852 -0.0606 3 Li :dxz -0.0419 0.0963 0.3351 1.1325 -0.4800 0.0356 4 F :px -0.8956 0.0948 0.2079 -0.2970 -1.4145 0.0667 5 F :px -0.0453 -0.0196 0.0663 -0.4502 2.1163 -0.1119 6 F :dxz 0.0166 -0.0009 0.0037 0.0041 0.0190 1.0019 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1629 0.1238 -1.2255 0.7028 -0.6036 0.1200 2 Li :py 0.0345 -1.0664 0.7086 -0.2545 0.1852 -0.0606 3 Li :dyz -0.0419 0.0963 0.3351 1.1325 -0.4800 0.0356 4 F :py -0.8956 0.0948 0.2079 -0.2970 -1.4145 0.0667 5 F :py -0.0453 -0.0196 0.0663 -0.4502 2.1163 -0.1119 6 F :dyz 0.0166 -0.0009 0.0037 0.0041 0.0190 1.0019 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9994 -0.0675 2 F :dxy -0.0100 1.0016 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 16:39:49 2019 Host name : nazare064.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -106.9660195120079607 Iter. 1: Coupled cluster CC2 energy : -106.9657912378619784 Iter. 2: Coupled cluster CC2 energy : -106.9685808869448209 Iter. 3: Coupled cluster CC2 energy : -106.9695036730992825 Iter. 4: Coupled cluster CC2 energy : -106.9695376727824936 Iter. 5: Coupled cluster CC2 energy : -106.9695312558368414 Iter. 6: Coupled cluster CC2 energy : -106.9695456196535588 Iter. 7: Coupled cluster CC2 energy : -106.9695492134136430 Iter. 8: Coupled cluster CC2 energy : -106.9695476133961307 Iter. 9: Coupled cluster CC2 energy : -106.9695474390457264 Iter. 10: Coupled cluster CC2 energy : -106.9695475522854906 Iter. 11: Coupled cluster CC2 energy : -106.9695474892256755 Iter. 12: Coupled cluster CC2 energy : -106.9695474756862978 Iter. 13: Coupled cluster CC2 energy : -106.9695474987744035 Iter. 14: Coupled cluster CC2 energy : -106.9695474930228727 CC2 energy converged to within 0.10D-07 is -106.969547493023 Final 2-norm of the CC vector function: 6.11637687D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7560019060 Total MP2 energy: -106.9660195120 Total CC2 energy: -106.9695474930 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2016400715 5.4869054578 2 0.2920724028 7.9476943692 3 0.3358174093 9.1380565479 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.767907421518046 @@ 1 2 -106.677475090240350 @@ 1 3 -106.633730083758564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3827 % Double Excitation Contribution : 7.6173 % ||T1||/||T2|| : 3.4825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.873045 | | 1 1 | 2 4 | 38 | | -0.301722 | | 1 1 | 3 4 | 39 | | -0.240397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.065677 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.069924 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.068233 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.087265 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.084767 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.057479 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.087265 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.084767 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.057479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.192232 Printed all double excitations greater than 0.055199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7270 % Double Excitation Contribution : 7.2730 % ||T1||/||T2|| : 3.5706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.257579 | | 1 1 | 2 4 | 38 | | 0.888011 | | 1 1 | 3 4 | 39 | | -0.211930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.064454 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.062998 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.069389 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.076492 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.086890 | | 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.059140 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.076492 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.086890 | | 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.059140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192590 Printed all double excitations greater than 0.053937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5006 % Double Excitation Contribution : 6.4994 % ||T1||/||T2|| : 3.7929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | -0.651719 | | 2 2 | 2 1 | 50 | | -0.194953 | | 3 3 | 1 1 | 54 | | 0.651719 | | 3 3 | 2 1 | 55 | | 0.194953 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.077286 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.069523 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.059055 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.059055 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.077286 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.069523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.193391 Printed all double excitations greater than 0.050988 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2011967537 5.4748421678 2 0.2891779000 7.8689309420 3 0.3281900853 8.9305065050 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.768350739285125 @@ 1 2 -106.680369593021865 @@ 1 3 -106.641357407723234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0428 % Double Excitation Contribution (+/-): 1.0662 % / 1.8910 % ||T1||/||T2|| : 5.7285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.889811 | | 1 1 | 2 4 | 38 | | -0.321778 | | 1 1 | 3 4 | 39 | | -0.243226 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.034760 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.034744 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.038443 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.044644 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.039093 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.043156 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.038443 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.044644 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.039093 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.043156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197021 Printed all double excitations greater than 0.034393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1447 % Double Excitation Contribution (+/-): 1.0611 % / 1.7942 % ||T1||/||T2|| : 5.8329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.269503 | | 1 1 | 2 4 | 38 | | 0.899386 | | 1 1 | 3 4 | 39 | | -0.234879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.035210 | | 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.036051 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.035409 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.038718 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.038501 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.043842 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.035409 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.038718 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.038501 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.043842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197124 Printed all double excitations greater than 0.033795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7973 % Double Excitation Contribution (+/-): 0.8942 % / 1.3086 % ||T1||/||T2|| : 6.6632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.642956 | | 2 2 | 2 1 | 50 | | 0.244059 | | 3 3 | 1 1 | 54 | | 0.642956 | | 3 3 | 2 1 | 55 | | 0.244059 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032679 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.032795 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.029980 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.029980 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029683 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2620072184 7.1295790862 2 0.2774229158 7.5490615495 3 0.3524982408 9.5919650634 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.707540274603460 @@ 2 2 -106.692124577257204 @@ 2 3 -106.617049252233883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9493 % Double Excitation Contribution : 7.0507 % ||T1||/||T2|| : 3.6308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.874739 | | 1 2 | 2 1 | 22 | | -0.310357 | | 1 2 | 3 1 | 23 | | -0.231096 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.057326 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.054684 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.060210 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.100679 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.089952 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.056324 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.083581 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.078067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.192820 Printed all double excitations greater than 0.053106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3772 % Double Excitation Contribution : 7.6228 % ||T1||/||T2|| : 3.4812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.917583 | | 2 1 | 2 4 | 17 | | 0.267565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.059935 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.089144 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.092579 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060454 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.086668 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.090986 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060413 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.067463 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.071319 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.071792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.192226 Printed all double excitations greater than 0.055219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3163 % Double Excitation Contribution : 6.6837 % ||T1||/||T2|| : 3.7365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.266195 | | 1 2 | 2 1 | 22 | | 0.888087 | | 1 2 | 3 1 | 23 | | -0.219585 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.056549 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.057542 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.084162 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.094847 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.057548 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.072141 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.079971 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.052365 | | 1 1 2 1 | 12 1 1 4 | 32 37 | 1256 | 0.058144 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.054127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.193201 Printed all double excitations greater than 0.051706 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2607387337 7.0950618620 2 0.2762830392 7.5180439311 3 0.3494418439 9.5087962732 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.708808759290804 @@ 2 2 -106.693264453795322 @@ 2 3 -106.620105649129840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5726 % Double Excitation Contribution (+/-): 0.7478 % / 1.6796 % ||T1||/||T2|| : 6.3401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.885197 | | 1 2 | 2 1 | 22 | | -0.336579 | | 1 2 | 3 1 | 23 | | -0.231111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.045270 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.044879 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.036449 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042155 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.036242 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.039428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0698 % Double Excitation Contribution (+/-): 1.0155 % / 1.9147 % ||T1||/||T2|| : 5.7556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.932635 | | 2 1 | 2 4 | 17 | | 0.289159 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | -0.035437 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.044078 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.042498 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046643 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.040214 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.043955 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042015 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046143 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.036391 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.036579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5789 % Double Excitation Contribution (+/-): 0.7545 % / 1.6666 % ||T1||/||T2|| : 6.3485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.295786 | | 1 2 | 2 1 | 22 | | 0.892783 | | 1 2 | 3 1 | 23 | | -0.230499 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.042047 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.044230 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.033037 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.035990 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035447 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.040005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031120 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2620072184 7.1295790862 2 0.2774229158 7.5490615495 3 0.3524982408 9.5919650634 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.707540274603474 @@ 3 2 -106.692124577257189 @@ 3 3 -106.617049252233883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9493 % Double Excitation Contribution : 7.0507 % ||T1||/||T2|| : 3.6308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.874739 | | 1 3 | 2 1 | 24 | | -0.310357 | | 1 3 | 3 1 | 25 | | -0.231096 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.078067 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.060210 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.100679 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.089952 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.056324 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.057326 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.054684 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.083581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.192820 Printed all double excitations greater than 0.053106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3772 % Double Excitation Contribution : 7.6228 % ||T1||/||T2|| : 3.4812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.917583 | | 3 1 | 2 4 | 17 | | 0.267565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.086668 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.090986 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060413 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.059935 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.089144 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.092579 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060454 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.067463 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.071319 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.071792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.192226 Printed all double excitations greater than 0.055219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3163 % Double Excitation Contribution : 6.6837 % ||T1||/||T2|| : 3.7365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.266195 | | 1 3 | 2 1 | 24 | | 0.888087 | | 1 3 | 3 1 | 25 | | -0.219585 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 3 4 | 12 41 | 1372 | 0.058144 | | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.054127 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.056549 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.072141 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.079971 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.052365 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.057542 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.084162 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.094847 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.057548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.193201 Printed all double excitations greater than 0.051706 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2607387337 7.0950618620 2 0.2762830392 7.5180439311 3 0.3494418439 9.5087962732 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.708808759290804 @@ 3 2 -106.693264453795308 @@ 3 3 -106.620105649129854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5726 % Double Excitation Contribution (+/-): 0.7478 % / 1.6796 % ||T1||/||T2|| : 6.3401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.885197 | | 1 3 | 2 1 | 24 | | -0.336579 | | 1 3 | 3 1 | 25 | | -0.231111 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.039428 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.045270 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.044879 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042155 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.036449 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.036242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0698 % Double Excitation Contribution (+/-): 1.0155 % / 1.9147 % ||T1||/||T2|| : 5.7556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.932635 | | 3 1 | 2 4 | 17 | | 0.289159 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.043955 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046143 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.035437 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.044078 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042498 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046643 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.036391 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.036579 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.040214 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5789 % Double Excitation Contribution (+/-): 0.7545 % / 1.6666 % ||T1||/||T2|| : 6.3485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.295786 | | 1 3 | 2 1 | 24 | | 0.892783 | | 1 3 | 3 1 | 25 | | -0.230499 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.035990 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.040005 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.042047 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.044230 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.033037 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031120 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3358182908 9.1380805363 2 0.3372754483 9.1777318087 3 0.4456955837 12.1279937691 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.633729202200868 @@ 4 2 -106.632272044706312 @@ 4 3 -106.523851909310267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0587 % Double Excitation Contribution : 6.9413 % ||T1||/||T2|| : 3.6615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.650158 | | 2 3 | 2 1 | 15 | | 0.194472 | | 3 2 | 1 1 | 9 | | 0.650200 | | 3 2 | 2 1 | 10 | | 0.194486 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067668 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.067989 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059812 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.060284 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059815 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.060288 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.067665 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.067985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192934 Printed all double excitations greater than 0.052693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3041 % Double Excitation Contribution : 6.6959 % ||T1||/||T2|| : 3.7329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.651465 | | 2 3 | 2 1 | 15 | | 0.193204 | | 3 2 | 1 1 | 9 | | -0.651421 | | 3 2 | 2 1 | 10 | | -0.193191 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066555 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.067802 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059570 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.060424 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.059566 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.060420 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.066559 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.067806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193188 Printed all double excitations greater than 0.051753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5370 % Double Excitation Contribution : 6.4630 % ||T1||/||T2|| : 3.8043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 15 | | 0.652934 | | 3 2 | 2 1 | 10 | | 0.653589 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.064402 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.053857 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.070200 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.061204 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.064343 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.053803 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.070141 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.061143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.193429 Printed all double excitations greater than 0.050845 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3334997022 9.0749885314 2 0.3367734809 9.1640725811 3 0.4415892764 12.0162554640 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.636047790789391 @@ 4 2 -106.632774012101848 @@ 4 3 -106.527958216590108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6384 % Double Excitation Contribution (+/-): 0.7059 % / 1.6557 % ||T1||/||T2|| : 6.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.657985 | | 2 3 | 2 1 | 15 | | 0.217677 | | 3 2 | 1 1 | 9 | | 0.657988 | | 3 2 | 2 1 | 10 | | 0.217677 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.033181 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.034027 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.033181 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.034026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5041 % Double Excitation Contribution (+/-): 0.7387 % / 1.7572 % ||T1||/||T2|| : 6.2502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.664886 | | 2 3 | 2 1 | 15 | | -0.200488 | | 3 2 | 1 1 | 9 | | 0.664901 | | 3 2 | 2 1 | 10 | | 0.200492 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034407 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.034760 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034406 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.034760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7978 % Double Excitation Contribution (+/-): 0.6593 % / 1.5429 % ||T1||/||T2|| : 6.6641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.215444 | | 2 3 | 2 1 | 15 | | 0.658168 | | 3 2 | 1 1 | 9 | | -0.215498 | | 3 2 | 2 1 | 10 | | 0.658333 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.030293 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.030283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029679 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -106.9695474930228727 Iter. 1: Coupled cluster CCSD energy : -106.9633100464435245 Iter. 2: Coupled cluster CCSD energy : -106.9653371029545639 Iter. 3: Coupled cluster CCSD energy : -106.9664694666308122 Iter. 4: Coupled cluster CCSD energy : -106.9664055453621643 Iter. 5: Coupled cluster CCSD energy : -106.9663812964682279 Iter. 6: Coupled cluster CCSD energy : -106.9663649926929452 Iter. 7: Coupled cluster CCSD energy : -106.9663567291705135 Iter. 8: Coupled cluster CCSD energy : -106.9663574301964388 Iter. 9: Coupled cluster CCSD energy : -106.9663592295171526 Iter. 10: Coupled cluster CCSD energy : -106.9663595316609417 Iter. 11: Coupled cluster CCSD energy : -106.9663598615283746 Iter. 12: Coupled cluster CCSD energy : -106.9663599373645440 Iter. 13: Coupled cluster CCSD energy : -106.9663599036482964 Iter. 14: Coupled cluster CCSD energy : -106.9663598797391018 Iter. 15: Coupled cluster CCSD energy : -106.9663598769738400 CCSD energy converged to within 0.10D-07 is -106.966359876974 Final 2-norm of the CC vector function: 1.75360488D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7560019060 Total RSTAR energy: -106.9695474930 Total CCSD energy: -106.9663598770 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3130 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2407376246 6.5508039974 2 0.3319115536 9.0317728080 3 0.3614722463 9.8361601750 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.725622252351798 @@ 1 2 -106.634448323400377 @@ 1 3 -106.604887630685269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3961 % Double Excitation Contribution : 4.6039 % ||T1||/||T2|| : 4.5520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.862791 | | 1 1 | 2 4 | 38 | | -0.350171 | | 1 1 | 3 4 | 39 | | -0.254450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.061660 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.056669 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.063127 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050471 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.056669 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.063127 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195342 Printed all double excitations greater than 0.042913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5868 % Double Excitation Contribution : 4.4132 % ||T1||/||T2|| : 4.6540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.297979 | | 1 1 | 2 4 | 38 | | 0.865513 | | 1 1 | 3 4 | 39 | | -0.271793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.063038 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.049375 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.062555 | | 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.050972 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.049375 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.062555 | | 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.050972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195537 Printed all double excitations greater than 0.042015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6527 % Double Excitation Contribution : 4.3473 % ||T1||/||T2|| : 4.6907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | -0.639570 | | 2 2 | 2 1 | 50 | | -0.246138 | | 3 3 | 1 1 | 54 | | 0.639570 | | 3 3 | 2 1 | 55 | | 0.246138 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.061046 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.061509 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | -0.041895 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.042434 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.042434 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.061046 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.061509 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.041895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195604 Printed all double excitations greater than 0.041700 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2380731623 6.4783002889 2 0.3259187834 8.8687012367 3 0.3496851651 9.5154173802 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.728286714693766 @@ 1 2 -106.640441093562060 @@ 1 3 -106.616674711867077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3590 % Double Excitation Contribution (+/-): 0.4889 % / 1.1521 % ||T1||/||T2|| : 7.7420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.867128 | | 1 1 | 2 4 | 38 | | -0.378498 | | 1 1 | 3 4 | 39 | | -0.252739 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.030727 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.029089 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.025655 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.031952 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.029089 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.025655 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.031952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4388 % Double Excitation Contribution (+/-): 0.4896 % / 1.0717 % ||T1||/||T2|| : 7.9405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.310353 | | 1 1 | 2 4 | 38 | | 0.861972 | | 1 1 | 3 4 | 39 | | -0.308492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.031188 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.031635 | | 2 1 2 1 | 4 2 1 4 | 52 38 | (-) 1364 | 0.025506 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.031635 | | 3 1 3 1 | 4 2 1 4 | 57 38 | (-) 1634 | 0.025506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7484 % Double Excitation Contribution (+/-): 0.4676 % / 0.7840 % ||T1||/||T2|| : 8.8823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.613510 | | 2 2 | 2 1 | 50 | | 0.301601 | | 3 3 | 1 1 | 54 | | 0.613510 | | 3 3 | 2 1 | 55 | | 0.301601 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025035 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022375 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2886679928 7.8550556601 2 0.3154087135 8.5827076849 3 0.3790197979 10.3136533450 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.677691884213544 @@ 2 2 -106.650951163520702 @@ 2 3 -106.587340079029744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3407 % Double Excitation Contribution : 4.6593 % ||T1||/||T2|| : 4.5235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.866616 | | 1 2 | 2 1 | 22 | | -0.351565 | | 1 2 | 3 1 | 23 | | -0.241488 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.073494 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.078751 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.057888 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.057293 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.060928 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.044692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195285 Printed all double excitations greater than 0.043171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4521 % Double Excitation Contribution : 4.5479 % ||T1||/||T2|| : 4.5813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.897125 | | 2 1 | 2 4 | 17 | | 0.359125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.058913 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.067737 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.052295 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.055971 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.065561 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051628 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.042657 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.063230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.042652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6091 % Double Excitation Contribution : 4.3909 % ||T1||/||T2|| : 4.6663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.297023 | | 1 2 | 2 1 | 22 | | 0.871815 | | 1 2 | 3 1 | 23 | | -0.276646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.044845 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.064194 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.080203 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.058297 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.049958 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.060709 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.045253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.041909 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2848813604 7.7520161523 2 0.3128911259 8.5142006422 3 0.3752086207 10.2099459369 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.681478516564908 @@ 2 2 -106.653468751092603 @@ 2 3 -106.591151256270422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5358 % Double Excitation Contribution (+/-): 0.3508 % / 1.1134 % ||T1||/||T2|| : 8.2034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.865610 | | 1 2 | 2 1 | 22 | | -0.383433 | | 1 2 | 3 1 | 23 | | -0.239298 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.033710 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.038156 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.028540 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.029054 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.024956 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.030729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4411 % Double Excitation Contribution (+/-): 0.4479 % / 1.1109 % ||T1||/||T2|| : 7.9467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.899607 | | 2 1 | 2 4 | 17 | | 0.385092 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.027832 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.026136 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033223 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025967 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.028213 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027206 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.032994 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025912 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.031884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5772 % Double Excitation Contribution (+/-): 0.3446 % / 1.0782 % ||T1||/||T2|| : 8.3237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.335317 | | 1 2 | 2 1 | 22 | | 0.862380 | | 1 2 | 3 1 | 23 | | -0.289257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.031563 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.037029 | | 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.028630 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.024782 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.030364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023856 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2886679928 7.8550556601 2 0.3154087135 8.5827076849 3 0.3790197979 10.3136533450 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.677691884213544 @@ 3 2 -106.650951163520702 @@ 3 3 -106.587340079029744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3407 % Double Excitation Contribution : 4.6593 % ||T1||/||T2|| : 4.5235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.866616 | | 1 3 | 2 1 | 24 | | -0.351565 | | 1 3 | 3 1 | 25 | | -0.241488 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.060928 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.044692 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.073494 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.078751 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.057888 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.057293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195285 Printed all double excitations greater than 0.043171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4521 % Double Excitation Contribution : 4.5479 % ||T1||/||T2|| : 4.5813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.897125 | | 3 1 | 2 4 | 17 | | 0.359125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.055971 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.065561 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051628 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.058913 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.067737 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.052295 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.042657 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.063230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.042652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6091 % Double Excitation Contribution : 4.3909 % ||T1||/||T2|| : 4.6663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.297023 | | 1 3 | 2 1 | 24 | | 0.871815 | | 1 3 | 3 1 | 25 | | -0.276646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.044845 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.049958 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.060709 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.045253 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.064194 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.080203 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.058297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.041909 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2848813604 7.7520161523 2 0.3128911259 8.5142006422 3 0.3752086207 10.2099459369 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.681478516564908 @@ 3 2 -106.653468751092603 @@ 3 3 -106.591151256270422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5358 % Double Excitation Contribution (+/-): 0.3508 % / 1.1134 % ||T1||/||T2|| : 8.2034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.865610 | | 1 3 | 2 1 | 24 | | -0.383433 | | 1 3 | 3 1 | 25 | | -0.239298 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.030729 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.033710 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.038156 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.028540 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.029054 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.024956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4411 % Double Excitation Contribution (+/-): 0.4479 % / 1.1109 % ||T1||/||T2|| : 7.9467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.899607 | | 3 1 | 2 4 | 17 | | 0.385092 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.028213 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.032994 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025912 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.027832 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026136 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033223 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025967 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.031884 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5772 % Double Excitation Contribution (+/-): 0.3446 % / 1.0782 % ||T1||/||T2|| : 8.3237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.335317 | | 1 3 | 2 1 | 24 | | 0.862380 | | 1 3 | 3 1 | 25 | | -0.289257 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.024782 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.030364 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.031563 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.037029 | | 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.028630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023856 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3614725380 9.8361681140 2 0.3629976077 9.8776673694 3 0.4678306963 12.7303208228 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.604887338931064 @@ 4 2 -106.603362269312342 @@ 4 3 -106.498529180651943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3883 % Double Excitation Contribution : 4.6117 % ||T1||/||T2|| : 4.5480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.638690 | | 2 3 | 2 1 | 15 | | 0.245788 | | 3 2 | 1 1 | 9 | | 0.638687 | | 3 2 | 2 1 | 10 | | 0.245787 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.050592 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.057404 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.046398 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.046397 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.050592 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.057405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195334 Printed all double excitations greater than 0.042950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6425 % Double Excitation Contribution : 4.3575 % ||T1||/||T2|| : 4.6850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.639668 | | 2 3 | 2 1 | 15 | | 0.245681 | | 3 2 | 1 1 | 9 | | -0.639675 | | 3 2 | 2 1 | 10 | | -0.245684 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.049008 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.056736 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.046226 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.046226 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.049007 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.056736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195594 Printed all double excitations greater than 0.041749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4232 % Double Excitation Contribution : 4.5768 % ||T1||/||T2|| : 4.5661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.255072 | | 2 3 | 2 1 | 15 | | 0.636688 | | 3 2 | 1 1 | 9 | | -0.255130 | | 3 2 | 2 1 | 10 | | 0.636835 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.049755 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.045550 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.056191 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.056350 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.049744 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.045539 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.056179 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.056337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195370 Printed all double excitations greater than 0.042787 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3572871808 9.7222787496 2 0.3623035134 9.8587801036 3 0.4632055404 12.6044639291 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.609072696190537 @@ 4 2 -106.604056363578792 @@ 4 3 -106.503154336532219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6411 % Double Excitation Contribution (+/-): 0.3016 % / 1.0573 % ||T1||/||T2|| : 8.5200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.636298 | | 2 3 | 2 1 | 15 | | 0.273539 | | 3 2 | 1 1 | 9 | | 0.636298 | | 3 2 | 2 1 | 10 | | 0.273539 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.024237 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.028161 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.024237 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.028161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5559 % Double Excitation Contribution (+/-): 0.3171 % / 1.1270 % ||T1||/||T2|| : 8.2612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.647591 | | 2 3 | 2 1 | 15 | | -0.252934 | | 3 2 | 1 1 | 9 | | 0.647594 | | 3 2 | 2 1 | 10 | | 0.252935 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.025511 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029033 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.025511 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.029033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6133 % Double Excitation Contribution (+/-): 0.3146 % / 1.0722 % ||T1||/||T2|| : 8.4328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.287031 | | 2 3 | 2 1 | 15 | | 0.631964 | | 3 2 | 1 1 | 9 | | -0.287032 | | 3 2 | 2 1 | 10 | | 0.631965 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.027226 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.027226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023552 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -106.9663598769738400 Iter. 1: Coupled cluster CC3 energy : -106.9701177861583403 Iter. 2: Coupled cluster CC3 energy : -106.9696540544186689 Iter. 3: Coupled cluster CC3 energy : -106.9697453637608930 Iter. 4: Coupled cluster CC3 energy : -106.9697751340363823 Iter. 5: Coupled cluster CC3 energy : -106.9697807851536311 Iter. 6: Coupled cluster CC3 energy : -106.9697799589630449 Iter. 7: Coupled cluster CC3 energy : -106.9697797410037623 Iter. 8: Coupled cluster CC3 energy : -106.9697797509281401 CC3 energy converged to within 0.10D-07 is -106.969779750928 Final 2-norm of the CC vector function: 8.68891530D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7560019060 Total RSTAR energy: -106.9663598770 Total CC3 energy: -106.9697797509 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3130 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.361472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2378436703 6.4720554944 2 0.3308766419 9.0036114296 3 0.3628537895 9.8737538793 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.731936080629950 @@ 1 2 -106.638903109000893 @@ 1 3 -106.606925961385272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0919 % Double Excitation Contribution : 8.9081 % ||T1||/||T2|| : 3.1978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.846445 | | 1 1 | 2 4 | 38 | | -0.332075 | | 1 1 | 3 4 | 39 | | -0.254738 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.068851 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.065605 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.063349 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.097123 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.093767 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.097123 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.093767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.190884 Printed all double excitations greater than 0.059693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8830 % Double Excitation Contribution : 8.1170 % ||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 4 | 37 | | 0.278583 | | 1 1 | 2 4 | 38 | | 0.855344 | | 1 1 | 3 4 | 39 | | -0.260500 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.060539 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.057723 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.064882 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.083712 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.090656 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.083712 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.090656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 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 : 9.8738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0941 % Double Excitation Contribution : 6.9059 % ||T1||/||T2|| : 3.6716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | -0.630050 | | 2 2 | 2 1 | 50 | | -0.244843 | | 3 3 | 1 1 | 54 | | 0.630050 | | 3 3 | 2 1 | 55 | | 0.244843 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.083908 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.076825 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.058033 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.058033 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.083908 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.076825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192971 Printed all double excitations greater than 0.052558 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= 0.362854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237839 6.471938 2 0.330874 9.003529 3 0.362855 9.873798 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.606924322280932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0867 % Double Excitation Contribution : 8.9133 % ||T1||/||T2|| : 3.1967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.846425 | | 1 1 | 2 4 | 38 | | -0.332047 | | 1 1 | 3 4 | 39 | | -0.254737 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.068890 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.065637 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.063351 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.097161 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.093792 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.097161 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.093792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.190879 Printed all double excitations greater than 0.059710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8786 % Double Excitation Contribution : 8.1214 % ||T1||/||T2|| : 3.3635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.278547 | | 1 1 | 2 4 | 38 | | 0.855322 | | 1 1 | 3 4 | 39 | | -0.260521 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.060569 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.057736 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.064883 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.083744 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.090680 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.083744 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.090680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191707 Printed all double excitations greater than 0.056996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0941 % Double Excitation Contribution : 6.9059 % ||T1||/||T2|| : 3.6716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | -0.630050 | | 2 2 | 2 1 | 50 | | -0.244843 | | 3 3 | 1 1 | 54 | | 0.630050 | | 3 3 | 2 1 | 55 | | 0.244843 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.083908 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.076825 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.058033 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.058033 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.083908 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.076825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192971 Printed all double excitations greater than 0.052558 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= 0.330874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237954 6.475059 2 0.330945 9.005459 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.638835229482382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2061 % Double Excitation Contribution : 8.7939 % ||T1||/||T2|| : 3.2205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.846906 | | 1 1 | 2 4 | 38 | | -0.332550 | | 1 1 | 3 4 | 39 | | -0.254727 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.067918 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.065122 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.063385 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.096195 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.093175 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.096195 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.093175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.191004 Printed all double excitations greater than 0.059309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9743 % Double Excitation Contribution : 8.0257 % ||T1||/||T2|| : 3.3853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.279050 | | 1 1 | 2 4 | 38 | | 0.855631 | | 1 1 | 3 4 | 39 | | -0.260802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.059880 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.057421 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.064904 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.082945 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.090149 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.082945 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.090149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.191806 Printed all double excitations greater than 0.056659 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238259 6.483353 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238259 6.483358 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.731520716639807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5178 % Double Excitation Contribution : 8.4822 % ||T1||/||T2|| : 3.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.848105 | | 1 1 | 2 4 | 38 | | -0.333705 | | 1 1 | 3 4 | 39 | | -0.254890 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.065369 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.063759 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.063470 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.093616 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.091513 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.093616 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.091513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.191330 Printed all double excitations greater than 0.058248 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.349685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2362510550 6.4287182285 2 0.3263797528 8.8812448516 3 0.3526811051 9.5969410533 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.733528695896283 @@ 1 2 -106.643399998134413 @@ 1 3 -106.617098645870271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5274 % Double Excitation Contribution (+/-): 1.1970 % / 2.2757 % ||T1||/||T2|| : 5.2722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.864430 | | 1 1 | 2 4 | 38 | | -0.359827 | | 1 1 | 3 4 | 39 | | -0.257558 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043399 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.050006 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.040867 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.047823 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043399 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.050006 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.040867 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.047823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196497 Printed all double excitations greater than 0.037270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8880 % Double Excitation Contribution (+/-): 1.1118 % / 2.0002 % ||T1||/||T2|| : 5.5797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.289677 | | 1 1 | 2 4 | 38 | | 0.866358 | | 1 1 | 3 4 | 39 | | -0.293690 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.038113 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.042194 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.038156 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.046002 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.038113 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.042194 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.038156 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.046002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196863 Printed all double excitations greater than 0.035282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8540 % Double Excitation Contribution (+/-): 0.9322 % / 1.2138 % ||T1||/||T2|| : 6.7527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.613557 | | 2 2 | 2 1 | 50 | | 0.297508 | | 3 3 | 1 1 | 54 | | 0.613557 | | 3 3 | 2 1 | 55 | | 0.297508 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032252 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.033297 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.033204 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.033204 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197842 Printed all double excitations greater than 0.029298 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= 0.352681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236233 6.428226 2 0.326371 8.881005 3 0.352680 9.596901 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.617100125849333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5224 % Double Excitation Contribution (+/-): 1.1987 % / 2.2790 % ||T1||/||T2|| : 5.2683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.864423 | | 1 1 | 2 4 | 38 | | -0.359763 | | 1 1 | 3 4 | 39 | | -0.257582 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043441 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.050056 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.040891 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.047856 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043441 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.050056 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.040891 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.047856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196492 Printed all double excitations greater than 0.037297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8841 % Double Excitation Contribution (+/-): 1.1133 % / 2.0025 % ||T1||/||T2|| : 5.5762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.289605 | | 1 1 | 2 4 | 38 | | 0.866364 | | 1 1 | 3 4 | 39 | | -0.293672 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.038147 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.042230 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.038179 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.046027 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.038147 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.042230 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.038179 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.046027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8520 % Double Excitation Contribution (+/-): 0.9332 % / 1.2148 % ||T1||/||T2|| : 6.7495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.613546 | | 2 2 | 2 1 | 50 | | 0.297513 | | 3 3 | 1 1 | 54 | | 0.613546 | | 3 3 | 2 1 | 55 | | 0.297513 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032263 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.033329 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.033225 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.033225 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197840 Printed all double excitations greater than 0.029312 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= 0.326371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236311 6.430353 2 0.326403 8.881868 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.643377082221647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5657 % Double Excitation Contribution (+/-): 1.1811 % / 2.2532 % ||T1||/||T2|| : 5.3027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.864506 | | 1 1 | 2 4 | 38 | | -0.360191 | | 1 1 | 3 4 | 39 | | -0.257491 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043024 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049641 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.040625 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.047587 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043024 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049641 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.040625 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.047587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196536 Printed all double excitations greater than 0.037064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9184 % Double Excitation Contribution (+/-): 1.0990 % / 1.9826 % ||T1||/||T2|| : 5.6081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.290133 | | 1 1 | 2 4 | 38 | | 0.866338 | | 1 1 | 3 4 | 39 | | -0.293847 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.037820 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.041906 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.037965 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.045802 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.037820 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.041906 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.037965 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.045802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035109 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236541 6.436620 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236544 6.436683 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.733235984794845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7007 % Double Excitation Contribution (+/-): 1.1247 % / 2.1746 % ||T1||/||T2|| : 5.4138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.864785 | | 1 1 | 2 4 | 38 | | -0.361234 | | 1 1 | 3 4 | 39 | | -0.257355 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.041670 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.048356 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.039760 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.046746 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.041670 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.048356 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.039760 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.046746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196673 Printed all double excitations greater than 0.036328 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.379020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2890859637 7.8664292276 2 0.3141488269 8.5484244271 3 0.3811352182 10.3712168593 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.680693787242006 @@ 2 2 -106.655630924057647 @@ 2 3 -106.588644532694673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0638 % Double Excitation Contribution : 7.9362 % ||T1||/||T2|| : 3.4060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.852658 | | 1 2 | 2 1 | 22 | | -0.340977 | | 1 2 | 3 1 | 23 | | -0.241237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.060219 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.103563 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.101309 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.056883 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.089359 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.084654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.191900 Printed all double excitations greater than 0.056342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6081 % Double Excitation Contribution : 8.3919 % ||T1||/||T2|| : 3.3040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.880556 | | 2 1 | 2 4 | 17 | | 0.349334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.062566 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.096791 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097345 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.058390 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.094307 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.095347 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.062152 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.066351 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.065050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191424 Printed all double excitations greater than 0.057937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7474 % Double Excitation Contribution : 7.2526 % ||T1||/||T2|| : 3.5761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.286758 | | 1 2 | 2 1 | 22 | | 0.861504 | | 1 2 | 3 1 | 23 | | -0.267434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.057452 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.089920 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.101142 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.057920 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.076808 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.082015 | | 1 1 2 1 | 12 1 1 4 | 32 37 | 1256 | 0.054421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192611 Printed all double excitations greater than 0.053861 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= 0.381135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289083 7.866361 2 0.314142 8.548229 3 0.381135 10.371208 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.588644854234801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0583 % Double Excitation Contribution : 7.9417 % ||T1||/||T2|| : 3.4047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.852633 | | 1 2 | 2 1 | 22 | | -0.340956 | | 1 2 | 3 1 | 23 | | -0.241241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.060252 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.103608 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.101338 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.056884 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.089403 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.084682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.191894 Printed all double excitations greater than 0.056362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6016 % Double Excitation Contribution : 8.3984 % ||T1||/||T2|| : 3.3026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.880517 | | 2 1 | 2 4 | 17 | | 0.349336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.062608 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.096843 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097379 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.058433 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.094359 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.095382 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.062201 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.066389 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.065056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191417 Printed all double excitations greater than 0.057960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7428 % Double Excitation Contribution : 7.2572 % ||T1||/||T2|| : 3.5748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.286736 | | 1 2 | 2 1 | 22 | | 0.861489 | | 1 2 | 3 1 | 23 | | -0.267427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.057480 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.089954 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.101171 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.057921 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.076840 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.082040 | | 1 1 2 1 | 12 1 1 4 | 32 37 | 1256 | 0.054455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192606 Printed all double excitations greater than 0.053878 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= 0.314142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289151 7.868195 2 0.314298 8.552479 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= 0.314298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289151 7.868197 2 0.314298 8.552480 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 -106.655481881338915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2241 % Double Excitation Contribution : 7.7759 % ||T1||/||T2|| : 3.4439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.853418 | | 1 2 | 2 1 | 22 | | -0.341248 | | 1 2 | 3 1 | 23 | | -0.241374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.059222 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.102336 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.100501 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.056990 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.087943 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.083751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.192067 Printed all double excitations greater than 0.055771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8038 % Double Excitation Contribution : 8.1962 % ||T1||/||T2|| : 3.3468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.881414 | | 2 1 | 2 4 | 17 | | 0.349796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.061253 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.095086 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.096230 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.092541 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.094204 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.060670 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.065346 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.065105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191629 Printed all double excitations greater than 0.057258 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289177 7.868897 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.680603088718186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2816 % Double Excitation Contribution : 7.7184 % ||T1||/||T2|| : 3.4578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.853631 | | 1 2 | 2 1 | 22 | | -0.341497 | | 1 2 | 3 1 | 23 | | -0.241397 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.058864 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.101889 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.100206 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.057025 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.087421 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.083415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.192127 Printed all double excitations greater than 0.055564 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.375209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2865140404 7.7964436353 2 0.3122790648 8.4975456129 3 0.3777059760 10.2779024316 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.683265710511876 @@ 2 2 -106.657500686131229 @@ 2 3 -106.592073774918802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3203 % Double Excitation Contribution (+/-): 0.7346 % / 1.9451 % ||T1||/||T2|| : 6.0264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.863595 | | 1 2 | 2 1 | 22 | | -0.371935 | | 1 2 | 3 1 | 23 | | -0.242067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048937 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.049882 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039435 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045512 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.036941 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.042940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9112 % Double Excitation Contribution (+/-): 0.9815 % / 2.1073 % ||T1||/||T2|| : 5.6014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.895037 | | 2 1 | 2 4 | 17 | | 0.376892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.047178 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.040686 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048505 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.043495 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.047824 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042113 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4878 % Double Excitation Contribution (+/-): 0.6881 % / 1.8241 % ||T1||/||T2|| : 6.2294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.321201 | | 1 2 | 2 1 | 22 | | 0.863748 | | 1 2 | 3 1 | 23 | | -0.280922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.044678 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.047513 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.034002 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.038328 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.034125 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.041440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197472 Printed all double excitations greater than 0.031700 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= 0.377706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286508 7.796276 2 0.312270 8.497307 3 0.377724 10.278387 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.592055964321986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3178 % Double Excitation Contribution (+/-): 0.7353 % / 1.9469 % ||T1||/||T2|| : 6.0235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.863591 | | 1 2 | 2 1 | 22 | | -0.371904 | | 1 2 | 3 1 | 23 | | -0.242077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048963 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.049898 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039462 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045542 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.036956 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.042960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197300 Printed all double excitations greater than 0.032755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9081 % Double Excitation Contribution (+/-): 0.9826 % / 2.1093 % ||T1||/||T2|| : 5.5984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.895012 | | 2 1 | 2 4 | 17 | | 0.376902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.047212 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.040708 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048528 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.043527 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.047857 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042134 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4877 % Double Excitation Contribution (+/-): 0.6882 % / 1.8241 % ||T1||/||T2|| : 6.2293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.321148 | | 1 2 | 2 1 | 22 | | 0.863769 | | 1 2 | 3 1 | 23 | | -0.280909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.044677 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.047512 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.034002 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.038326 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.034125 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.041439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197472 Printed all double excitations greater than 0.031701 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= 0.312270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286527 7.796793 2 0.312404 8.500941 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= 0.312404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286528 7.796821 2 0.312405 8.500974 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.657374685172329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3817 % Double Excitation Contribution (+/-): 0.7134 % / 1.9050 % ||T1||/||T2|| : 6.0985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.863858 | | 1 2 | 2 1 | 22 | | -0.372120 | | 1 2 | 3 1 | 23 | | -0.242099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048310 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.049469 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.038687 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044820 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.036465 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.042490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9908 % Double Excitation Contribution (+/-): 0.9528 % / 2.0564 % ||T1||/||T2|| : 5.6773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.895355 | | 2 1 | 2 4 | 17 | | 0.377140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046310 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.040120 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047932 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.042568 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046944 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041521 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034694 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286533 7.796965 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.683246541521555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4051 % Double Excitation Contribution (+/-): 0.7055 % / 1.8894 % ||T1||/||T2|| : 6.1267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.863903 | | 1 2 | 2 1 | 22 | | -0.372289 | | 1 2 | 3 1 | 23 | | -0.242101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048066 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.049304 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.038407 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044544 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.036285 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.042313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032218 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.379020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2890859637 7.8664292276 2 0.3141488269 8.5484244271 3 0.3811352182 10.3712168593 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.680693787242021 @@ 3 2 -106.655630924057647 @@ 3 3 -106.588644532694673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0638 % Double Excitation Contribution : 7.9362 % ||T1||/||T2|| : 3.4060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.852658 | | 1 3 | 2 1 | 24 | | -0.340977 | | 1 3 | 3 1 | 25 | | -0.241237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.084654 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.060219 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.103563 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.101309 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.056883 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.089359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.191900 Printed all double excitations greater than 0.056342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6081 % Double Excitation Contribution : 8.3919 % ||T1||/||T2|| : 3.3040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.880556 | | 3 1 | 2 4 | 17 | | 0.349334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.058390 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.094307 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.095347 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.062566 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.096791 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097345 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.062152 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.066351 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.065050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191424 Printed all double excitations greater than 0.057937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7474 % Double Excitation Contribution : 7.2526 % ||T1||/||T2|| : 3.5761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.286758 | | 1 3 | 2 1 | 24 | | 0.861504 | | 1 3 | 3 1 | 25 | | -0.267434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 3 4 | 12 41 | 1372 | 0.054421 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.076808 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.082015 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.057452 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.089920 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.101142 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.057920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192611 Printed all double excitations greater than 0.053861 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= 0.381135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289083 7.866361 2 0.314142 8.548229 3 0.381135 10.371208 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.588644854234801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0583 % Double Excitation Contribution : 7.9417 % ||T1||/||T2|| : 3.4047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.852633 | | 1 3 | 2 1 | 24 | | -0.340956 | | 1 3 | 3 1 | 25 | | -0.241241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.084682 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.060252 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.103608 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.101338 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.056884 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.089403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.191894 Printed all double excitations greater than 0.056362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6016 % Double Excitation Contribution : 8.3984 % ||T1||/||T2|| : 3.3026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.880517 | | 3 1 | 2 4 | 17 | | 0.349336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.058433 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.094359 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.095382 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.062608 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.096843 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097379 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.062201 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.066389 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.065056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191417 Printed all double excitations greater than 0.057960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7428 % Double Excitation Contribution : 7.2572 % ||T1||/||T2|| : 3.5748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.286736 | | 1 3 | 2 1 | 24 | | 0.861489 | | 1 3 | 3 1 | 25 | | -0.267427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 3 4 | 12 41 | 1372 | 0.054455 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.076840 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.082040 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.057480 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.089954 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.101171 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.057921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192606 Printed all double excitations greater than 0.053878 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= 0.314142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289151 7.868195 2 0.314298 8.552479 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= 0.314298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289151 7.868197 2 0.314298 8.552480 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 -106.655481881338915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2241 % Double Excitation Contribution : 7.7759 % ||T1||/||T2|| : 3.4439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.853418 | | 1 3 | 2 1 | 24 | | -0.341248 | | 1 3 | 3 1 | 25 | | -0.241374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.083751 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.059222 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.102336 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.100501 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.056990 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.087943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.192067 Printed all double excitations greater than 0.055771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8038 % Double Excitation Contribution : 8.1962 % ||T1||/||T2|| : 3.3468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.881414 | | 3 1 | 2 4 | 17 | | 0.349796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.092541 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.094204 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.061253 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.095086 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.096230 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.060670 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.065346 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.065105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191629 Printed all double excitations greater than 0.057258 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289177 7.868897 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.680603088718186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2816 % Double Excitation Contribution : 7.7184 % ||T1||/||T2|| : 3.4578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.853631 | | 1 3 | 2 1 | 24 | | -0.341497 | | 1 3 | 3 1 | 25 | | -0.241397 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.083415 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.058864 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.101889 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.100206 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.057025 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.087421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.192127 Printed all double excitations greater than 0.055564 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.375209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2865140404 7.7964436353 2 0.3122790648 8.4975456129 3 0.3777059760 10.2779024316 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.683265710511876 @@ 3 2 -106.657500686131229 @@ 3 3 -106.592073774918816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3203 % Double Excitation Contribution (+/-): 0.7346 % / 1.9451 % ||T1||/||T2|| : 6.0264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.863595 | | 1 3 | 2 1 | 24 | | -0.371935 | | 1 3 | 3 1 | 25 | | -0.242067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.042940 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048937 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.049882 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045512 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039435 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.036941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9112 % Double Excitation Contribution (+/-): 0.9815 % / 2.1073 % ||T1||/||T2|| : 5.6014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.895037 | | 3 1 | 2 4 | 17 | | 0.376892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.047824 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048394 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.047178 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040686 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048505 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.043495 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4878 % Double Excitation Contribution (+/-): 0.6881 % / 1.8241 % ||T1||/||T2|| : 6.2294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.321201 | | 1 3 | 2 1 | 24 | | 0.863748 | | 1 3 | 3 1 | 25 | | -0.280922 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.038328 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.041440 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.044678 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.047513 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.034002 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.034125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197472 Printed all double excitations greater than 0.031700 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= 0.377706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286508 7.796276 2 0.312270 8.497307 3 0.377724 10.278387 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.592055964321986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3178 % Double Excitation Contribution (+/-): 0.7353 % / 1.9469 % ||T1||/||T2|| : 6.0235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.863591 | | 1 3 | 2 1 | 24 | | -0.371904 | | 1 3 | 3 1 | 25 | | -0.242077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.042960 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048963 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.049898 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045542 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039462 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.036956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197300 Printed all double excitations greater than 0.032755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9081 % Double Excitation Contribution (+/-): 0.9826 % / 2.1093 % ||T1||/||T2|| : 5.5984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.895012 | | 3 1 | 2 4 | 17 | | 0.376902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.047857 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048416 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.047212 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040708 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048528 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.043527 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4877 % Double Excitation Contribution (+/-): 0.6882 % / 1.8241 % ||T1||/||T2|| : 6.2293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.321148 | | 1 3 | 2 1 | 24 | | 0.863769 | | 1 3 | 3 1 | 25 | | -0.280909 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.038326 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.041439 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.044677 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.047512 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.034002 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.034125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197472 Printed all double excitations greater than 0.031701 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= 0.312270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286527 7.796793 2 0.312404 8.500941 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= 0.312404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286528 7.796821 2 0.312405 8.500974 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.657374685172329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3817 % Double Excitation Contribution (+/-): 0.7134 % / 1.9050 % ||T1||/||T2|| : 6.0985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.863858 | | 1 3 | 2 1 | 24 | | -0.372120 | | 1 3 | 3 1 | 25 | | -0.242099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.042490 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048310 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.049469 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044820 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.038687 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.036465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9908 % Double Excitation Contribution (+/-): 0.9528 % / 2.0564 % ||T1||/||T2|| : 5.6773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.895355 | | 3 1 | 2 4 | 17 | | 0.377140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046944 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047815 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046310 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040120 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047932 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.042568 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.041521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034694 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286533 7.796965 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.683246541521555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4051 % Double Excitation Contribution (+/-): 0.7055 % / 1.8894 % ||T1||/||T2|| : 6.1267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.863903 | | 1 3 | 2 1 | 24 | | -0.372289 | | 1 3 | 3 1 | 25 | | -0.242101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.042313 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048066 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.049304 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044544 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.038407 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.036285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032218 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.467831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3627857611 9.8719027319 2 0.3644617825 9.9175095927 3 0.4690078432 12.7623526186 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.606993989803158 @@ 4 2 -106.605317968454202 @@ 4 3 -106.500771907734716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3828 % Double Excitation Contribution : 7.6172 % ||T1||/||T2|| : 3.4825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.627639 | | 2 3 | 2 1 | 15 | | 0.243893 | | 3 2 | 1 1 | 9 | | 0.627639 | | 3 2 | 2 1 | 10 | | 0.243893 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071099 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.073281 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063869 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063173 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.063868 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063173 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.071099 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.073281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.192232 Printed all double excitations greater than 0.055199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6065 % Double Excitation Contribution : 7.3935 % ||T1||/||T2|| : 3.5391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.629030 | | 2 3 | 2 1 | 15 | | 0.242641 | | 3 2 | 1 1 | 9 | | -0.629029 | | 3 2 | 2 1 | 10 | | -0.242640 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070148 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.072844 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063954 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063261 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.063953 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063261 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.070148 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.072845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192465 Printed all double excitations greater than 0.054382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6764 % Double Excitation Contribution : 7.3236 % ||T1||/||T2|| : 3.5573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.249468 | | 2 3 | 2 1 | 15 | | 0.628070 | | 3 2 | 1 1 | 9 | | -0.249461 | | 3 2 | 2 1 | 10 | | 0.628053 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.067885 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.059301 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.072614 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.069508 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.067887 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.059304 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.072616 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.069511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192537 Printed all double excitations greater than 0.054124 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= 0.469008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362786 9.871904 2 0.364462 9.917516 3 0.469008 12.762369 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 -106.500771291578573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3828 % Double Excitation Contribution : 7.6172 % ||T1||/||T2|| : 3.4825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.627638 | | 2 3 | 2 1 | 15 | | 0.243895 | | 3 2 | 1 1 | 9 | | 0.627638 | | 3 2 | 2 1 | 10 | | 0.243895 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071099 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.073281 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063868 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063173 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.063868 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063173 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.071099 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.073281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.192232 Printed all double excitations greater than 0.055199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6065 % Double Excitation Contribution : 7.3935 % ||T1||/||T2|| : 3.5391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.629030 | | 2 3 | 2 1 | 15 | | 0.242641 | | 3 2 | 1 1 | 9 | | -0.629029 | | 3 2 | 2 1 | 10 | | -0.242640 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070148 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.072844 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063954 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063261 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.063953 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063261 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.070148 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.072845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192465 Printed all double excitations greater than 0.054382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6764 % Double Excitation Contribution : 7.3236 % ||T1||/||T2|| : 3.5573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.249471 | | 2 3 | 2 1 | 15 | | 0.628069 | | 3 2 | 1 1 | 9 | | -0.249465 | | 3 2 | 2 1 | 10 | | 0.628052 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.067885 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.059301 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.072614 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.069508 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.067887 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.059304 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.072616 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.069511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192537 Printed all double excitations greater than 0.054124 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= 0.364462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362853 9.873740 2 0.364512 9.918884 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.605267476560556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6101 % Double Excitation Contribution : 7.3899 % ||T1||/||T2|| : 3.5401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.628483 | | 2 3 | 2 1 | 15 | | 0.244021 | | 3 2 | 1 1 | 9 | | 0.628483 | | 3 2 | 2 1 | 10 | | 0.244021 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069744 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.072387 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.062355 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.062191 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062355 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.062191 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069744 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.072387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192468 Printed all double excitations greater than 0.054369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8385 % Double Excitation Contribution : 7.1615 % ||T1||/||T2|| : 3.6005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.629813 | | 2 3 | 2 1 | 15 | | 0.242931 | | 3 2 | 1 1 | 9 | | -0.629813 | | 3 2 | 2 1 | 10 | | -0.242931 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068742 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.071930 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.062409 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.062258 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.062409 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.062258 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068742 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.192705 Printed all double excitations greater than 0.053522 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362853 9.873721 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.606927181285656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6133 % Double Excitation Contribution : 7.3867 % ||T1||/||T2|| : 3.5409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.628487 | | 2 3 | 2 1 | 15 | | 0.244042 | | 3 2 | 1 1 | 9 | | 0.628487 | | 3 2 | 2 1 | 10 | | 0.244042 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069720 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.072372 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.062334 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.062176 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062334 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.062176 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069720 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.072372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192472 Printed all double excitations greater than 0.054357 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.463206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3594466726 9.7810415120 2 0.3639016285 9.9022670273 3 0.4649974755 12.6532249637 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.610333078297160 @@ 4 2 -106.605878122443244 @@ 4 3 -106.504782275384940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5730 % Double Excitation Contribution (+/-): 0.5956 % / 1.8313 % ||T1||/||T2|| : 6.3406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.633427 | | 2 3 | 2 1 | 15 | | 0.270872 | | 3 2 | 1 1 | 9 | | 0.633427 | | 3 2 | 2 1 | 10 | | 0.270872 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035136 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036567 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.035136 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4404 % Double Excitation Contribution (+/-): 0.6333 % / 1.9262 % ||T1||/||T2|| : 6.1700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.643657 | | 2 3 | 2 1 | 15 | | -0.252059 | | 3 2 | 1 1 | 9 | | 0.643657 | | 3 2 | 2 1 | 10 | | 0.252059 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.036417 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037585 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.036417 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.037585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197424 Printed all double excitations greater than 0.031997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5641 % Double Excitation Contribution (+/-): 0.6409 % / 1.7950 % ||T1||/||T2|| : 6.3287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.278960 | | 2 3 | 2 1 | 15 | | 0.631231 | | 3 2 | 1 1 | 9 | | -0.278960 | | 3 2 | 2 1 | 10 | | 0.631232 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032744 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.034180 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032744 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.034180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.031215 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= 0.464997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359460 9.781402 2 0.363915 9.902631 3 0.465010 12.653562 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.504769892884369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5731 % Double Excitation Contribution (+/-): 0.5956 % / 1.8313 % ||T1||/||T2|| : 6.3407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.633419 | | 2 3 | 2 1 | 15 | | 0.270889 | | 3 2 | 1 1 | 9 | | 0.633419 | | 3 2 | 2 1 | 10 | | 0.270889 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035135 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036566 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.035135 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4404 % Double Excitation Contribution (+/-): 0.6333 % / 1.9262 % ||T1||/||T2|| : 6.1700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.643657 | | 2 3 | 2 1 | 15 | | -0.252059 | | 3 2 | 1 1 | 9 | | 0.643657 | | 3 2 | 2 1 | 10 | | 0.252059 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.036417 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037585 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.036417 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.037585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197424 Printed all double excitations greater than 0.031997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5640 % Double Excitation Contribution (+/-): 0.6409 % / 1.7951 % ||T1||/||T2|| : 6.3286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.278981 | | 2 3 | 2 1 | 15 | | 0.631222 | | 3 2 | 1 1 | 9 | | -0.278981 | | 3 2 | 2 1 | 10 | | 0.631223 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032744 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.034180 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032744 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.034180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.031215 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= 0.363915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359461 9.781420 2 0.363942 9.903355 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.605838144688875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6565 % Double Excitation Contribution (+/-): 0.5709 % / 1.7726 % ||T1||/||T2|| : 6.4553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.633679 | | 2 3 | 2 1 | 15 | | 0.271005 | | 3 2 | 1 1 | 9 | | 0.633679 | | 3 2 | 2 1 | 10 | | 0.271005 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034437 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036103 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.030649 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.030649 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034437 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197643 Printed all double excitations greater than 0.030617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5269 % Double Excitation Contribution (+/-): 0.6068 % / 1.8662 % ||T1||/||T2|| : 6.2798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.644020 | | 2 3 | 2 1 | 15 | | -0.251990 | | 3 2 | 1 1 | 9 | | 0.644020 | | 3 2 | 2 1 | 10 | | 0.251990 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035714 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037115 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035714 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.037115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031452 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359458 9.781337 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.610322204359790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6596 % Double Excitation Contribution (+/-): 0.5699 % / 1.7704 % ||T1||/||T2|| : 6.4597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.633692 | | 2 3 | 2 1 | 15 | | 0.271009 | | 3 2 | 1 1 | 9 | | 0.633692 | | 3 2 | 2 1 | 10 | | 0.271009 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034403 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036081 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.030630 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.030630 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034403 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197646 Printed all double excitations greater than 0.030597 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.7560019060 Total MP2 energy: -106.9660195120 Total CC2 energy: -106.9695474930 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2016401 | 5.48691 | 44254.880 | 92.38 | | ^1A1 | 2 | 0.2920724 | 7.94769 | 64102.482 | 92.73 | | ^1A1 | 3 | 0.3358174 | 9.13806 | 73703.401 | 93.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2011968 | 5.47484 | 44157.583 | 97.04 | | ^3A1 | 2 | 0.2891779 | 7.86893 | 63467.212 | 97.14 | | ^3A1 | 3 | 0.3281901 | 8.93051 | 72029.397 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2620072 | 7.12958 | 57503.937 | 92.95 | | ^1B1 | 2 | 0.2774229 | 7.54906 | 60887.292 | 92.38 | | ^1B1 | 3 | 0.3524982 | 9.59197 | 77364.421 | 93.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2607387 | 7.09506 | 57225.537 | 97.57 | | ^3B1 | 2 | 0.2762830 | 7.51804 | 60637.118 | 97.07 | | ^3B1 | 3 | 0.3494418 | 9.50880 | 76693.619 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2620072 | 7.12958 | 57503.937 | 92.95 | | ^1B2 | 2 | 0.2774229 | 7.54906 | 60887.292 | 92.38 | | ^1B2 | 3 | 0.3524982 | 9.59197 | 77364.421 | 93.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2607387 | 7.09506 | 57225.537 | 97.57 | | ^3B2 | 2 | 0.2762830 | 7.51804 | 60637.118 | 97.07 | | ^3B2 | 3 | 0.3494418 | 9.50880 | 76693.619 | 97.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3358183 | 9.13808 | 73703.595 | 93.06 | | ^1A2 | 2 | 0.3372754 | 9.17773 | 74023.404 | 93.30 | | ^1A2 | 3 | 0.4456956 | 12.12799 | 97818.873 | 93.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3334997 | 9.07499 | 73194.724 | 97.64 | | ^3A2 | 2 | 0.3367735 | 9.16407 | 73913.235 | 97.50 | | ^3A2 | 3 | 0.4415893 | 12.01626 | 96917.643 | 97.80 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7679074215 2 ^1A1 -106.6774750902 3 ^1A1 -106.6337300838 1 ^3A1 -106.7683507393 2 ^3A1 -106.6803695930 3 ^3A1 -106.6413574077 1 ^1B1 -106.7075402746 2 ^1B1 -106.6921245773 3 ^1B1 -106.6170492522 1 ^3B1 -106.7088087593 2 ^3B1 -106.6932644538 3 ^3B1 -106.6201056491 1 ^1B2 -106.7075402746 2 ^1B2 -106.6921245773 3 ^1B2 -106.6170492522 1 ^3B2 -106.7088087593 2 ^3B2 -106.6932644538 3 ^3B2 -106.6201056491 1 ^1A2 -106.6337292022 2 ^1A2 -106.6322720447 3 ^1A2 -106.5238519093 1 ^3A2 -106.6360477908 2 ^3A2 -106.6327740121 3 ^3A2 -106.5279582166 Total SCF energy: -106.7560019060 Total RSTAR energy: -106.9695474930 Total CCSD energy: -106.9663598770 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2407376 | 6.55080 | 52835.801 | 95.40 | | ^1A1 | 2 | 0.3319116 | 9.03177 | 72846.165 | 95.59 | | ^1A1 | 3 | 0.3614722 | 9.83616 | 79333.987 | 95.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2380732 | 6.47830 | 52251.019 | 98.36 | | ^3A1 | 2 | 0.3259188 | 8.86870 | 71530.904 | 98.44 | | ^3A1 | 3 | 0.3496852 | 9.51542 | 76747.022 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2886680 | 7.85506 | 63355.301 | 95.34 | | ^1B1 | 2 | 0.3154087 | 8.58271 | 69224.210 | 95.45 | | ^1B1 | 3 | 0.3790198 | 10.31365 | 83185.230 | 95.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2848814 | 7.75202 | 62524.231 | 98.54 | | ^3B1 | 2 | 0.3128911 | 8.51420 | 68671.664 | 98.44 | | ^3B1 | 3 | 0.3752086 | 10.20995 | 82348.773 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2886680 | 7.85506 | 63355.301 | 95.34 | | ^1B2 | 2 | 0.3154087 | 8.58271 | 69224.210 | 95.45 | | ^1B2 | 3 | 0.3790198 | 10.31365 | 83185.230 | 95.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2848814 | 7.75202 | 62524.231 | 98.54 | | ^3B2 | 2 | 0.3128911 | 8.51420 | 68671.664 | 98.44 | | ^3B2 | 3 | 0.3752086 | 10.20995 | 82348.773 | 98.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3614725 | 9.83617 | 79334.051 | 95.39 | | ^1A2 | 2 | 0.3629976 | 9.87767 | 79668.765 | 95.64 | | ^1A2 | 3 | 0.4678307 | 12.73032 | 102676.969 | 95.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3572872 | 9.72228 | 78415.472 | 98.64 | | ^3A2 | 2 | 0.3623035 | 9.85878 | 79516.429 | 98.56 | | ^3A2 | 3 | 0.4632055 | 12.60446 | 101661.864 | 98.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7256222524 2 ^1A1 -106.6344483234 3 ^1A1 -106.6048876307 1 ^3A1 -106.7282867147 2 ^3A1 -106.6404410936 3 ^3A1 -106.6166747119 1 ^1B1 -106.6776918842 2 ^1B1 -106.6509511635 3 ^1B1 -106.5873400790 1 ^3B1 -106.6814785166 2 ^3B1 -106.6534687511 3 ^3B1 -106.5911512563 1 ^1B2 -106.6776918842 2 ^1B2 -106.6509511635 3 ^1B2 -106.5873400790 1 ^3B2 -106.6814785166 2 ^3B2 -106.6534687511 3 ^3B2 -106.5911512563 1 ^1A2 -106.6048873389 2 ^1A2 -106.6033622693 3 ^1A2 -106.4985291807 1 ^3A2 -106.6090726962 2 ^3A2 -106.6040563636 3 ^3A2 -106.5031543365 Total SCF energy: -106.7560019060 Total RSTAR energy: -106.9663598770 Total CC3 energy: -106.9697797509 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2382590 | 6.48336 | 52291.813 | 91.52 | | ^1A1 | 2 | 0.3309445 | 9.00546 | 72633.926 | 91.97 | | ^1A1 | 3 | 0.3628554 | 9.87380 | 79637.561 | 93.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2365438 | 6.43668 | 51915.355 | 96.70 | | ^3A1 | 2 | 0.3264027 | 8.88187 | 71637.105 | 96.92 | | ^3A1 | 3 | 0.3526796 | 9.59690 | 77404.230 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2891767 | 7.86890 | 63466.941 | 92.28 | | ^1B1 | 2 | 0.3142979 | 8.55248 | 68980.408 | 91.80 | | ^1B1 | 3 | 0.3811349 | 10.37121 | 83649.440 | 92.74 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2865332 | 7.79697 | 62886.770 | 97.41 | | ^3B1 | 2 | 0.3124051 | 8.50097 | 68564.986 | 96.99 | | ^3B1 | 3 | 0.3777238 | 10.27839 | 82900.788 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2891767 | 7.86890 | 63466.941 | 92.28 | | ^1B2 | 2 | 0.3142979 | 8.55248 | 68980.408 | 91.80 | | ^1B2 | 3 | 0.3811349 | 10.37121 | 83649.440 | 92.74 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2865332 | 7.79697 | 62886.770 | 97.41 | | ^3B2 | 2 | 0.3124051 | 8.50097 | 68564.986 | 96.99 | | ^3B2 | 3 | 0.3777238 | 10.27839 | 82900.788 | 97.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3628526 | 9.87372 | 79636.933 | 92.61 | | ^1A2 | 2 | 0.3645123 | 9.91888 | 80001.196 | 92.84 | | ^1A2 | 3 | 0.4690085 | 12.76237 | 102935.458 | 92.68 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3594575 | 9.78134 | 78891.812 | 97.66 | | ^3A2 | 2 | 0.3639416 | 9.90335 | 79875.949 | 97.53 | | ^3A2 | 3 | 0.4650099 | 12.65356 | 102057.866 | 97.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7315207166 2 ^1A1 -106.6388352295 3 ^1A1 -106.6069243223 1 ^3A1 -106.7332359848 2 ^3A1 -106.6433770822 3 ^3A1 -106.6171001258 1 ^1B1 -106.6806030887 2 ^1B1 -106.6554818813 3 ^1B1 -106.5886448542 1 ^3B1 -106.6832465415 2 ^3B1 -106.6573746852 3 ^3B1 -106.5920559643 1 ^1B2 -106.6806030887 2 ^1B2 -106.6554818813 3 ^1B2 -106.5886448542 1 ^3B2 -106.6832465415 2 ^3B2 -106.6573746852 3 ^3B2 -106.5920559643 1 ^1A2 -106.6069271813 2 ^1A2 -106.6052674766 3 ^1A2 -106.5007712916 1 ^3A2 -106.6103222044 2 ^3A2 -106.6058381447 3 ^3A2 -106.5047698929 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1043.907 142.894 Date and time (Linux) : Wed Oct 9 16:42:12 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 minutes 24 seconds Total wall time used in DALTON: 2 minutes 23 seconds Date and time (Linux) : Wed Oct 9 16:42:12 2019 Host name : nazare064.cluster