************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:45:38 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.500 ******************************************************************* *********** 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 0.67424223 Isotope 1 3 : 0.00000000 0.00000000 -1.82575777 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 -1.8257577685 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6742422315 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 : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.967581 0.000000 1.000000 0.000000 IC 8.967581 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 56356.22 MHz ( 1.879841 cm-1) @ Nuclear repulsion energy : 10.800000000000 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 0.59090678 1.50193512 5.00991629 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 -26.383218 -2.540495 -1.578673 -0.700620 -0.180659 -0.105535 Huckel EWMO eigenvalues for symmetry : 2 -0.738449 -0.121551 Huckel EWMO eigenvalues for symmetry : 3 -0.738449 -0.121551 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:45:38 2019 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -106.819874360 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.973675 @ MULPOP Li 0.68; F -0.68; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.890067952 7.06D-01 -7.02D-02 4 1 1 0 Virial theorem: -V/T = 2.007309 @ MULPOP Li 0.54; F -0.54; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.908501072 6.91D-02 -1.84D-02 4 1 1 0 Virial theorem: -V/T = 1.996051 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.909389808 1.88D-02 -8.89D-04 4 1 1 0 Virial theorem: -V/T = 1.996152 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.909475403 3.63D-03 -8.56D-05 4 1 1 0 Virial theorem: -V/T = 1.996136 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 6 -106.909478727 6.36D-04 -3.32D-06 4 1 1 0 Virial theorem: -V/T = 1.996141 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 7 -106.909478802 1.46D-04 -7.45D-08 4 1 1 0 Virial theorem: -V/T = 1.996147 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 8 -106.909478804 1.81D-05 -2.15D-09 4 1 1 0 Virial theorem: -V/T = 1.996146 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 9 -106.909478804 1.75D-06 -4.19D-11 4 1 1 0 Virial theorem: -V/T = 1.996146 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 10 -106.909478804 2.74D-07 -2.70D-13 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.909478803898 2.74D-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 -26.12677220 -2.42601820 -1.40533803 -0.51830255 0.00388594 0.08479281 0.15661626 0.31018448 0.37256337 0.52479235 0.77905242 1.75382685 2.43775510 4.10763965 4.13118837 8.38620925 2 B1 -0.49845425 0.05233020 0.20983242 0.44915376 1.82884608 4.11347968 3 B2 -0.49845425 0.05233020 0.20983242 0.44915376 1.82884608 4.11347968 4 A2 0.37256337 4.13118837 E(LUMO) : 0.00388594 au (symmetry 1) - E(HOMO) : -0.49845425 au (symmetry 3) ------------------------------------------ gap : 0.50234020 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.909478803898 @ Nuclear repulsion: 10.800000000000 @ Electronic energy: -117.709478803898 @ Final gradient norm: 0.000000274388 Date and time (Linux) : Wed Oct 9 16:45:38 2019 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0006 -0.9956 -0.1552 0.2074 -0.1481 0.1593 0.3686 2 Li :s -0.0014 -0.0161 -0.0051 0.0569 -0.0769 0.1899 1.1617 3 Li :s 0.0002 0.0032 -0.0008 0.0566 0.9043 -0.5069 -1.5396 4 Li :pz -0.0008 0.0047 0.0405 -0.0481 -0.1518 0.4570 -0.7152 5 Li :pz 0.0002 -0.0022 -0.0066 0.0502 -0.4538 -1.0787 0.3253 6 Li :dxx 0.0002 0.0037 0.0053 -0.0347 -0.0086 -0.0813 0.0808 7 Li :dyy 0.0002 0.0037 0.0053 -0.0347 -0.0086 -0.0813 0.0808 8 Li :dzz -0.0001 0.0040 0.0137 -0.0068 0.0196 0.0433 0.1937 9 F :s -1.0006 0.0014 -0.0107 0.0072 0.0032 0.0128 -0.0081 10 F :s -0.0040 -0.0582 0.9389 0.0877 -0.0206 0.1174 0.0080 11 F :s 0.0024 0.0080 0.0377 -0.0427 -0.0416 -0.1178 0.0757 12 F :pz 0.0005 0.0356 -0.0510 0.9454 0.0053 0.0436 0.0500 13 F :pz -0.0005 -0.0107 -0.0179 0.0762 0.0160 0.0755 -0.0806 Orbital 8 9 10 11 12 13 14 1 Li :s 0.3190 0.0000 -0.4331 1.3074 0.5882 0.7684 0.1300 2 Li :s 0.7996 0.0000 -1.0417 4.8109 1.0460 1.7299 0.2632 3 Li :s -0.7552 -0.0000 0.5020 0.1697 -0.1882 -0.2950 0.0451 4 Li :pz 0.7827 -0.0000 -1.3822 0.4015 -0.0103 1.1118 0.0242 5 Li :pz -0.4675 0.0000 0.4388 -0.1895 -0.1061 -0.3138 -0.0222 6 Li :dxx 0.2622 -0.4998 0.2831 -1.2445 -0.1265 -0.3324 -0.0742 7 Li :dyy 0.2622 0.4998 0.2831 -1.2445 -0.1265 -0.3324 -0.0742 8 Li :dzz -0.3012 -0.0000 -0.7021 -1.1756 -0.3765 0.1141 -0.0954 9 F :s -0.0021 0.0000 -0.0749 0.0246 0.0025 0.7576 0.0134 10 F :s -0.1471 0.0000 0.1134 -0.0188 0.0126 3.0695 0.0734 11 F :s -0.0679 -0.0000 1.4074 -0.4689 0.0504 -4.9219 -0.0621 12 F :pz 0.1764 -0.0000 0.0794 0.0657 -1.3900 -0.0304 -0.0613 13 F :pz 0.1244 0.0000 -0.0927 0.4488 1.9239 0.2376 0.1090 14 F :dxx 0.0027 -0.0041 -0.0283 0.0078 -0.0069 0.1515 0.2847 15 F :dyy 0.0027 0.0041 -0.0283 0.0078 -0.0069 0.1515 0.2847 16 F :dzz -0.0028 0.0000 -0.0232 0.0031 0.0094 0.1534 -0.5842 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1516 0.0782 1.2275 0.5816 -0.4773 0.1015 2 Li :px 0.0233 -1.0407 -0.7420 -0.1967 0.1281 -0.0489 3 Li :dxz -0.0578 0.1000 -0.3067 1.1195 -0.4572 0.0595 4 F :px -0.9012 0.0996 -0.1769 -0.2991 -1.4030 0.0610 5 F :px -0.0425 -0.0062 -0.0368 -0.3829 2.0309 -0.1116 6 F :dxz 0.0115 -0.0005 -0.0043 -0.0005 0.0196 1.0018 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1516 0.0782 1.2275 0.5816 -0.4773 0.1015 2 Li :py 0.0233 -1.0407 -0.7420 -0.1967 0.1281 -0.0489 3 Li :dyz -0.0578 0.1000 -0.3067 1.1195 -0.4572 0.0595 4 F :py -0.9012 0.0996 -0.1769 -0.2991 -1.4030 0.0610 5 F :py -0.0425 -0.0062 -0.0368 -0.3829 2.0309 -0.1116 6 F :dyz 0.0115 -0.0005 -0.0043 -0.0005 0.0196 1.0018 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9996 -0.0546 2 F :dxy -0.0081 1.0010 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:45:38 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1268 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4260 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster MP2 energy : -107.1162614575184620 Iter. 1: Coupled cluster CC2 energy : -107.1160432048930602 Iter. 2: Coupled cluster CC2 energy : -107.1188423404115468 Iter. 3: Coupled cluster CC2 energy : -107.1198592949654795 Iter. 4: Coupled cluster CC2 energy : -107.1198782666104137 Iter. 5: Coupled cluster CC2 energy : -107.1198699147467011 Iter. 6: Coupled cluster CC2 energy : -107.1198777740693657 Iter. 7: Coupled cluster CC2 energy : -107.1198799098826413 Iter. 8: Coupled cluster CC2 energy : -107.1198790529882388 Iter. 9: Coupled cluster CC2 energy : -107.1198789915589487 Iter. 10: Coupled cluster CC2 energy : -107.1198790126941276 Iter. 11: Coupled cluster CC2 energy : -107.1198789513663030 Iter. 12: Coupled cluster CC2 energy : -107.1198789344680904 Iter. 13: Coupled cluster CC2 energy : -107.1198789456069562 Iter. 14: Coupled cluster CC2 energy : -107.1198789461436292 CC2 energy converged to within 0.10D-07 is -107.119878946144 Final 2-norm of the CC vector function: 1.62329409D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9094788039 Total MP2 energy: -107.1162614575 Total CC2 energy: -107.1198789461 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1334 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2157008966 5.8695199710 2 0.2968137007 8.0767116495 3 0.3044589476 8.2847493995 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.904178049573503 @@ 1 2 -106.823065245409737 @@ 1 3 -106.815419998536797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3995 % Double Excitation Contribution : 7.6005 % ||T1||/||T2|| : 3.4867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.886660 | | 1 1 | 2 2 | 14 | | -0.300521 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.078784 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.074591 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.062392 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.084505 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.091204 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.057976 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.062392 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.084505 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.091204 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.057976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.192249 Printed all double excitations greater than 0.055138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3691 % Double Excitation Contribution : 6.6309 % ||T1||/||T2|| : 3.7525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.647240 | | 2 2 | 2 1 | 26 | | -0.207229 | | 3 3 | 1 1 | 30 | | -0.647240 | | 3 3 | 2 1 | 31 | | 0.207229 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.076881 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.072836 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061857 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061857 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.076881 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.072836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.193255 Printed all double excitations greater than 0.051501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6389 % Double Excitation Contribution : 7.3611 % ||T1||/||T2|| : 3.5475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.554288 | | 2 2 | 1 1 | 25 | | 0.517986 | | 3 3 | 1 1 | 30 | | 0.517986 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.055994 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.055994 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.059247 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.057656 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.071515 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.059247 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.057656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.192498 Printed all double excitations greater than 0.054263 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2148748710 5.8470426716 2 0.2898069689 7.8860487775 3 0.2947566192 8.0207356124 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.905004075154125 @@ 1 2 -106.830071977242341 @@ 1 3 -106.825122326982296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9011 % Double Excitation Contribution (+/-): 1.1528 % / 1.9461 % ||T1||/||T2|| : 5.5919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.903337 | | 1 1 | 2 2 | 14 | | -0.315609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.038220 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.038067 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.037708 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.042948 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.042314 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.046394 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.037708 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.042948 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.042314 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.046394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196877 Printed all double excitations greater than 0.035207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7846 % Double Excitation Contribution (+/-): 0.9458 % / 1.2696 % ||T1||/||T2|| : 6.6437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.641979 | | 2 2 | 2 1 | 26 | | -0.247524 | | 3 3 | 1 1 | 30 | | 0.641979 | | 3 3 | 2 1 | 31 | | -0.247524 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034372 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.039198 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.030006 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.030006 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197772 Printed all double excitations greater than 0.029769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6191 % Double Excitation Contribution (+/-): 0.6755 % / 1.7055 % ||T1||/||T2|| : 6.4032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | -0.654747 | | 2 2 | 2 1 | 26 | | 0.226669 | | 3 3 | 1 1 | 30 | | 0.654747 | | 3 3 | 2 1 | 31 | | -0.226669 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035732 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.044173 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.033261 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.031589 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.033261 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.031589 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.035732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030860 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2262245975 6.1558844405 2 0.2877230909 7.8293435726 3 0.3169619563 8.6249735716 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.893654348638719 @@ 2 2 -106.832155855241908 @@ 2 3 -106.802916989890107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5545 % Double Excitation Contribution : 7.4455 % ||T1||/||T2|| : 3.5257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.886610 | | 1 2 | 2 1 | 12 | | -0.304494 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.073257 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.098210 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.098408 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059594 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.060742 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.064108 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.082056 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.085728 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.062017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192410 Printed all double excitations greater than 0.054573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5634 % Double Excitation Contribution : 7.4366 % ||T1||/||T2|| : 3.5280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.913031 | | 2 1 | 2 2 | 7 | | -0.287844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.070291 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.083485 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.095181 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059448 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.063801 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.080795 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093474 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.077245 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.076033 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.192420 Printed all double excitations greater than 0.054540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1283 % Double Excitation Contribution : 6.8717 % ||T1||/||T2|| : 3.6814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.266038 | | 1 2 | 2 1 | 12 | | 0.883828 | | 1 2 | 3 1 | 13 | | 0.234320 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.058032 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.062155 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.068324 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.080406 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.098785 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.060176 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.057235 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.068845 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.083197 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.054591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.193006 Printed all double excitations greater than 0.052428 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2255561306 6.1376945298 2 0.2864667896 7.7951578751 3 0.3135817958 8.5329947274 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.894322815577283 @@ 2 2 -106.833412156548448 @@ 2 3 -106.806297150318869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3761 % Double Excitation Contribution (+/-): 0.8178 % / 1.8061 % ||T1||/||T2|| : 6.0919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.901972 | | 1 2 | 2 1 | 12 | | -0.328888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.033018 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.044932 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.049570 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.032502 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.036329 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.041646 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.040195 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.043559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.032397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1172 % Double Excitation Contribution (+/-): 1.0200 % / 1.8628 % ||T1||/||T2|| : 5.8042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.928497 | | 2 1 | 2 2 | 7 | | -0.310157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.041006 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.043841 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047916 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.037761 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.040986 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043298 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047413 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.039036 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.038808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197096 Printed all double excitations greater than 0.033958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5293 % Double Excitation Contribution (+/-): 0.7625 % / 1.7082 % ||T1||/||T2|| : 6.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.291136 | | 1 2 | 2 1 | 12 | | 0.889009 | | 1 2 | 3 1 | 13 | | 0.249516 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.031566 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.040009 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.046119 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.031469 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.034331 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036850 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.041617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197514 Printed all double excitations greater than 0.031437 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2262245975 6.1558844405 2 0.2877230909 7.8293435726 3 0.3169619563 8.6249735716 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.893654348638719 @@ 3 2 -106.832155855241908 @@ 3 3 -106.802916989890093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5545 % Double Excitation Contribution : 7.4455 % ||T1||/||T2|| : 3.5257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.886610 | | 1 3 | 2 1 | 14 | | -0.304494 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.060742 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.082056 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.085728 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.073257 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.098210 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.098408 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059594 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.064108 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.062017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192410 Printed all double excitations greater than 0.054573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5634 % Double Excitation Contribution : 7.4366 % ||T1||/||T2|| : 3.5280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.913031 | | 3 1 | 2 2 | 7 | | -0.287844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.063801 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.080795 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093474 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059429 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.070291 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.083485 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.095181 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059448 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.077245 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.076033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.192420 Printed all double excitations greater than 0.054540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1283 % Double Excitation Contribution : 6.8717 % ||T1||/||T2|| : 3.6814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.266038 | | 1 3 | 2 1 | 14 | | 0.883828 | | 1 3 | 3 1 | 15 | | 0.234320 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.058032 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.062155 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.057235 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.068845 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.083197 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.054591 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.068324 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.080406 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.098785 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.060176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.193006 Printed all double excitations greater than 0.052428 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2255561306 6.1376945298 2 0.2864667896 7.7951578751 3 0.3135817958 8.5329947274 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.894322815577283 @@ 3 2 -106.833412156548448 @@ 3 3 -106.806297150318869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3761 % Double Excitation Contribution (+/-): 0.8178 % / 1.8061 % ||T1||/||T2|| : 6.0919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.901972 | | 1 3 | 2 1 | 14 | | -0.328888 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.041646 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.043559 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.033018 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.044932 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.049570 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.032502 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.040195 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.036329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.032397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1172 % Double Excitation Contribution (+/-): 1.0200 % / 1.8628 % ||T1||/||T2|| : 5.8042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.928497 | | 3 1 | 2 2 | 7 | | -0.310157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.040986 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047413 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.041006 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043841 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047916 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.039036 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.038808 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.037761 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197096 Printed all double excitations greater than 0.033958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5293 % Double Excitation Contribution (+/-): 0.7625 % / 1.7082 % ||T1||/||T2|| : 6.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.291136 | | 1 3 | 2 1 | 14 | | 0.889009 | | 1 3 | 3 1 | 15 | | 0.249516 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.034331 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.041617 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.031566 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.040009 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.046119 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.031469 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197514 Printed all double excitations greater than 0.031437 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2968145241 8.0767340557 2 0.2982917590 8.1169316607 3 0.4001681633 10.8891296400 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.823064421996477 @@ 4 2 -106.821587187147614 @@ 4 3 -106.719710782847898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7751 % Double Excitation Contribution : 7.2249 % ||T1||/||T2|| : 3.5834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.645172 | | 2 3 | 2 1 | 11 | | -0.206564 | | 3 2 | 1 1 | 5 | | 0.645184 | | 3 2 | 2 1 | 6 | | -0.206569 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.053783 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.064500 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071196 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.057100 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063078 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.057099 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063077 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.053782 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.064500 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.192640 Printed all double excitations greater than 0.053758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0840 % Double Excitation Contribution : 6.9160 % ||T1||/||T2|| : 3.6687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.646780 | | 2 3 | 2 1 | 11 | | -0.205217 | | 3 2 | 1 1 | 5 | | -0.646714 | | 3 2 | 2 1 | 6 | | 0.205196 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.063043 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.070974 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.056822 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063261 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.056828 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063267 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.063049 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.070982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.192960 Printed all double excitations greater than 0.052596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0327 % Double Excitation Contribution : 6.9673 % ||T1||/||T2|| : 3.6542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.204099 | | 2 3 | 2 1 | 11 | | 0.646730 | | 3 2 | 1 1 | 5 | | 0.204116 | | 3 2 | 2 1 | 6 | | 0.646783 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.066983 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.062677 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.059476 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.068170 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.062673 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.059471 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.068166 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.066977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192907 Printed all double excitations greater than 0.052791 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2947568680 8.0207423829 2 0.2977464440 8.1020928839 3 0.3976113056 10.8195540031 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.825122078173564 @@ 4 2 -106.822132502176217 @@ 4 3 -106.722267640538220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6191 % Double Excitation Contribution (+/-): 0.6755 % / 1.7054 % ||T1||/||T2|| : 6.4032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.654743 | | 2 3 | 2 1 | 11 | | -0.226659 | | 3 2 | 1 1 | 5 | | 0.654757 | | 3 2 | 2 1 | 6 | | -0.226663 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.031471 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035718 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031608 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031608 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.031470 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.035717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4728 % Double Excitation Contribution (+/-): 0.7062 % / 1.8210 % ||T1||/||T2|| : 6.2104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.660853 | | 2 3 | 2 1 | 11 | | 0.212445 | | 3 2 | 1 1 | 5 | | 0.660896 | | 3 2 | 2 1 | 6 | | -0.212458 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032816 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036468 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032078 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.032076 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.032814 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197457 Printed all double excitations greater than 0.031794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5904 % Double Excitation Contribution (+/-): 0.7130 % / 1.6967 % ||T1||/||T2|| : 6.3640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.225431 | | 2 3 | 2 1 | 11 | | 0.654152 | | 3 2 | 1 1 | 5 | | 0.225469 | | 3 2 | 2 1 | 6 | | 0.654246 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.033254 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.033250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.031046 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.1198789461436292 Iter. 1: Coupled cluster CCSD energy : -107.1132675984859759 Iter. 2: Coupled cluster CCSD energy : -107.1153684658301017 Iter. 3: Coupled cluster CCSD energy : -107.1165506426804654 Iter. 4: Coupled cluster CCSD energy : -107.1164796447791190 Iter. 5: Coupled cluster CCSD energy : -107.1164572508660768 Iter. 6: Coupled cluster CCSD energy : -107.1164404547879911 Iter. 7: Coupled cluster CCSD energy : -107.1164329748080490 Iter. 8: Coupled cluster CCSD energy : -107.1164306950196732 Iter. 9: Coupled cluster CCSD energy : -107.1164308244566996 Iter. 10: Coupled cluster CCSD energy : -107.1164308529632763 Iter. 11: Coupled cluster CCSD energy : -107.1164308623222468 CCSD energy converged to within 0.10D-07 is -107.116430862322 Final 2-norm of the CC vector function: 1.64997622D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9094788039 Total RSTAR energy: -107.1198789461 Total CCSD energy: -107.1164308623 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1334 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2552867663 6.9467062814 2 0.3226181171 8.7788855386 3 0.3393851998 9.2351410672 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.861144096025797 @@ 1 2 -106.793812745181981 @@ 1 3 -106.777045662512734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4940 % Double Excitation Contribution : 4.5060 % ||T1||/||T2|| : 4.6035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.880035 | | 1 1 | 2 2 | 14 | | -0.351185 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.050581 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.067821 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.053299 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.066721 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050037 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.053299 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.066721 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.195442 Printed all double excitations greater than 0.042455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5158 % Double Excitation Contribution : 4.4842 % ||T1||/||T2|| : 4.6153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.634886 | | 2 2 | 2 1 | 26 | | -0.255494 | | 3 3 | 1 1 | 30 | | -0.634886 | | 3 3 | 2 1 | 31 | | 0.255494 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.059335 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.064529 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.043204 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.043514 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.043514 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.059335 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.064529 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.043204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195464 Printed all double excitations greater than 0.042352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4600 % Double Excitation Contribution : 4.5400 % ||T1||/||T2|| : 4.5855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.522845 | | 2 2 | 1 1 | 25 | | 0.536246 | | 3 3 | 1 1 | 30 | | 0.536246 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.044558 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.051130 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.044558 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.051130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.042614 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2534492227 6.8967041774 2 0.3115428311 8.4775116759 3 0.3186765295 8.6716294834 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.862981639591240 @@ 1 2 -106.804888031185783 @@ 1 3 -106.797754332803564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3674 % Double Excitation Contribution (+/-): 0.5003 % / 1.1323 % ||T1||/||T2|| : 7.7623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.884365 | | 1 1 | 2 2 | 14 | | -0.367652 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.033948 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.026965 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.027518 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.033640 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.026965 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.027518 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.033640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7290 % Double Excitation Contribution (+/-): 0.4933 % / 0.7777 % ||T1||/||T2|| : 8.8136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.615832 | | 2 2 | 2 1 | 26 | | -0.300125 | | 3 3 | 1 1 | 30 | | 0.615832 | | 3 3 | 2 1 | 31 | | -0.300125 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025927 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6153 % Double Excitation Contribution (+/-): 0.2944 % / 1.0903 % ||T1||/||T2|| : 8.4392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | -0.633756 | | 2 2 | 2 1 | 26 | | 0.278294 | | 3 3 | 1 1 | 30 | | 0.633756 | | 3 3 | 2 1 | 31 | | -0.278294 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.027343 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.025660 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.024091 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.025378 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.024091 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.025378 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.027343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023534 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2558889728 6.9630931539 2 0.3236568972 8.8071521827 3 0.3441446475 9.3646522281 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.860541889525294 @@ 2 2 -106.792773965094639 @@ 2 3 -106.772286214779939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2479 % Double Excitation Contribution : 4.7521 % ||T1||/||T2|| : 4.4770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.883102 | | 1 2 | 2 1 | 12 | | -0.343530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.045169 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.068738 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.084070 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.060863 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.054022 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.065497 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.046819 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.049542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195190 Printed all double excitations greater than 0.043599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5266 % Double Excitation Contribution : 4.4734 % ||T1||/||T2|| : 4.6211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.893553 | | 2 1 | 2 2 | 7 | | -0.370946 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.054379 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.069289 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050700 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.051259 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.066886 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.048869 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.067455 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195475 Printed all double excitations greater than 0.042301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5081 % Double Excitation Contribution : 4.4919 % ||T1||/||T2|| : 4.6111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.298066 | | 1 2 | 2 1 | 12 | | 0.868398 | | 1 2 | 3 1 | 13 | | 0.285779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.049291 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.043379 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.059760 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.082656 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.060758 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.046394 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.062272 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.046883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042388 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2529980947 6.8844283591 2 0.3211157974 8.7380053387 3 0.3398204041 9.2469835778 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.863432767627771 @@ 2 2 -106.795315064929994 @@ 2 3 -106.776610458241478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4776 % Double Excitation Contribution (+/-): 0.3694 % / 1.1530 % ||T1||/||T2|| : 8.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.884077 | | 1 2 | 2 1 | 12 | | -0.374759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.032041 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.041111 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.030233 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.027406 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.027109 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.033046 | | 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | 0.024870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4746 % Double Excitation Contribution (+/-): 0.4394 % / 1.0860 % ||T1||/||T2|| : 8.0347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.895268 | | 2 1 | 2 2 | 7 | | -0.396144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.025370 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.026532 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033907 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025138 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.025837 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027916 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033656 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.033999 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5541 % Double Excitation Contribution (+/-): 0.3458 % / 1.1001 % ||T1||/||T2|| : 8.2561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.335320 | | 1 2 | 2 1 | 12 | | 0.857956 | | 1 2 | 3 1 | 13 | | 0.301079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | 0.024401 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.029201 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.038177 | | 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.029689 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.024234 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.031118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024049 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2558889728 6.9630931539 2 0.3236568972 8.8071521827 3 0.3441446475 9.3646522281 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.860541889525294 @@ 3 2 -106.792773965094639 @@ 3 3 -106.772286214779925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2479 % Double Excitation Contribution : 4.7521 % ||T1||/||T2|| : 4.4770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.883102 | | 1 3 | 2 1 | 14 | | -0.343530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.054022 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.065497 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.046819 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.045169 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.068738 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.084070 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.060863 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.049542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195190 Printed all double excitations greater than 0.043599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5266 % Double Excitation Contribution : 4.4734 % ||T1||/||T2|| : 4.6211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.893553 | | 3 1 | 2 2 | 7 | | -0.370946 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.051259 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.066886 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050028 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.054379 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.069289 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050700 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.048869 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.067455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195475 Printed all double excitations greater than 0.042301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5081 % Double Excitation Contribution : 4.4919 % ||T1||/||T2|| : 4.6111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.298066 | | 1 3 | 2 1 | 14 | | 0.868398 | | 1 3 | 3 1 | 15 | | 0.285779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.049291 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.046394 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.062272 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.046883 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.043379 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.059760 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.082656 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.060758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042388 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2529980947 6.8844283591 2 0.3211157974 8.7380053387 3 0.3398204041 9.2469835778 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.863432767627771 @@ 3 2 -106.795315064929994 @@ 3 3 -106.776610458241478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4776 % Double Excitation Contribution (+/-): 0.3694 % / 1.1530 % ||T1||/||T2|| : 8.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.884077 | | 1 3 | 2 1 | 14 | | -0.374759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.027406 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.033046 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.032041 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.041111 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.030233 | | 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | 0.024870 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.027109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4746 % Double Excitation Contribution (+/-): 0.4394 % / 1.0860 % ||T1||/||T2|| : 8.0347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.895268 | | 3 1 | 2 2 | 7 | | -0.396144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.025837 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033656 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025090 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.025370 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026532 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033907 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025138 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.033999 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5541 % Double Excitation Contribution (+/-): 0.3458 % / 1.1001 % ||T1||/||T2|| : 8.2561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.335320 | | 1 3 | 2 1 | 14 | | 0.857956 | | 1 3 | 3 1 | 15 | | 0.301079 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | 0.024401 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.031118 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.029201 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.038177 | | 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.029689 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.024234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024049 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3226182183 8.7788882903 2 0.3240603907 8.8181317984 3 0.4255371212 11.5794540998 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.793812644060139 @@ 4 2 -106.792370471628004 @@ 4 3 -106.690893741151186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2111 % Double Excitation Contribution : 4.7889 % ||T1||/||T2|| : 4.4589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.633876 | | 2 3 | 2 1 | 11 | | -0.255079 | | 3 2 | 1 1 | 5 | | 0.633875 | | 3 2 | 2 1 | 6 | | -0.255079 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.047001 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.059646 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.048227 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.048227 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.047001 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.059646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195152 Printed all double excitations greater than 0.043767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4928 % Double Excitation Contribution : 4.5072 % ||T1||/||T2|| : 4.6029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.635008 | | 2 3 | 2 1 | 11 | | -0.254902 | | 3 2 | 1 1 | 5 | | -0.635008 | | 3 2 | 2 1 | 6 | | 0.254902 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.045163 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.058878 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | -0.042778 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.048031 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.048031 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.045163 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.058878 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.042778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2844 % Double Excitation Contribution : 4.7156 % ||T1||/||T2|| : 4.4951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.266285 | | 2 3 | 2 1 | 11 | | 0.630763 | | 3 2 | 1 1 | 5 | | 0.266291 | | 3 2 | 2 1 | 6 | | 0.630778 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.059338 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.045714 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.048325 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.051590 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.045713 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.048324 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.051588 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.059337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195227 Printed all double excitations greater than 0.043431 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3186716477 8.6714966431 2 0.3233966380 8.8000701695 3 0.4224241398 11.4947455684 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.797759214595601 @@ 4 2 -106.793034224297671 @@ 4 3 -106.694006722493555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6153 % Double Excitation Contribution (+/-): 0.2944 % / 1.0903 % ||T1||/||T2|| : 8.4390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.633754 | | 2 3 | 2 1 | 11 | | -0.278291 | | 3 2 | 1 1 | 5 | | 0.633754 | | 3 2 | 2 1 | 6 | | -0.278292 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029305 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5263 % Double Excitation Contribution (+/-): 0.3090 % / 1.1647 % ||T1||/||T2|| : 8.1765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.643610 | | 2 3 | 2 1 | 11 | | 0.261503 | | 3 2 | 1 1 | 5 | | 0.643609 | | 3 2 | 2 1 | 6 | | -0.261503 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.030191 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.030191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5409 % Double Excitation Contribution (+/-): 0.3318 % / 1.1273 % ||T1||/||T2|| : 8.2179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.293313 | | 2 3 | 2 1 | 11 | | 0.628498 | | 3 2 | 1 1 | 5 | | 0.293313 | | 3 2 | 2 1 | 6 | | 0.628497 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.028753 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.028753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.024159 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.1164308623222468 Iter. 1: Coupled cluster CC3 energy : -107.1201253900670878 Iter. 2: Coupled cluster CC3 energy : -107.1196641418689666 Iter. 3: Coupled cluster CC3 energy : -107.1197613644135203 Iter. 4: Coupled cluster CC3 energy : -107.1197942109067895 Iter. 5: Coupled cluster CC3 energy : -107.1198008911656387 Iter. 6: Coupled cluster CC3 energy : -107.1198003526059637 Iter. 7: Coupled cluster CC3 energy : -107.1198002411135661 Iter. 8: Coupled cluster CC3 energy : -107.1198002421321718 CC3 energy converged to within 0.10D-07 is -107.119800242132 Final 2-norm of the CC vector function: 3.94392071D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9094788039 Total RSTAR energy: -107.1164308623 Total CC3 energy: -107.1198002421 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1334 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.339385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2523621188 6.8671225737 2 0.3238869459 8.8134121245 3 0.3387512283 9.2178898248 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.867438123370903 @@ 1 2 -106.795913296269575 @@ 1 3 -106.781049013833510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1444 % Double Excitation Contribution : 8.8556 % ||T1||/||T2|| : 3.2082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.862671 | | 1 1 | 2 2 | 14 | | -0.332727 | | 1 1 | 3 2 | 15 | | 0.198034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.079176 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069101 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.069202 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.094651 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.100884 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.069202 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.094651 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.100884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190939 Printed all double excitations greater than 0.059517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8281 % Double Excitation Contribution : 7.1719 % ||T1||/||T2|| : 3.5977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.624583 | | 2 2 | 2 1 | 26 | | -0.254698 | | 3 3 | 1 1 | 30 | | -0.624583 | | 3 3 | 2 1 | 31 | | 0.254698 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084397 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.081840 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061041 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061041 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084397 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.081840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192695 Printed all double excitations greater than 0.053561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7068 % Double Excitation Contribution : 8.2932 % ||T1||/||T2|| : 3.3254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.408755 | | 2 2 | 1 1 | 25 | | 0.577429 | | 3 3 | 1 1 | 30 | | 0.577429 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.073016 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.072846 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.083719 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | 0.064648 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.060881 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | 0.064648 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.060881 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.073016 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.072846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.191527 Printed all double excitations greater than 0.057596 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= 0.338751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252362 6.867120 2 0.323886 8.813395 3 0.338751 9.217877 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.781049474168725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1444 % Double Excitation Contribution : 8.8556 % ||T1||/||T2|| : 3.2082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.862671 | | 1 1 | 2 2 | 14 | | -0.332728 | | 1 1 | 3 2 | 15 | | 0.198033 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.079176 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069101 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.069202 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.094651 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.100884 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.069202 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.094651 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.100884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190939 Printed all double excitations greater than 0.059517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8281 % Double Excitation Contribution : 7.1719 % ||T1||/||T2|| : 3.5977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.624583 | | 2 2 | 2 1 | 26 | | -0.254698 | | 3 3 | 1 1 | 30 | | -0.624583 | | 3 3 | 2 1 | 31 | | 0.254698 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084397 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.081840 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061041 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061041 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084397 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.081840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192695 Printed all double excitations greater than 0.053561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7068 % Double Excitation Contribution : 8.2932 % ||T1||/||T2|| : 3.3254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.408754 | | 2 2 | 1 1 | 25 | | 0.577429 | | 3 3 | 1 1 | 30 | | 0.577429 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.073016 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.072846 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.083719 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | 0.064648 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.060881 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | 0.064648 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.060881 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.073016 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.072846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.191527 Printed all double excitations greater than 0.057596 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= 0.323886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252415 6.868555 2 0.323900 8.813760 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.795900526251444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2064 % Double Excitation Contribution : 8.7936 % ||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 2 | 13 | | 0.862974 | | 1 1 | 2 2 | 14 | | -0.332831 | | 1 1 | 3 2 | 15 | | 0.198080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.078849 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069127 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.068717 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.094144 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.100537 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.068717 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.094144 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.100537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191004 Printed all double excitations greater than 0.059308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8580 % Double Excitation Contribution : 7.1420 % ||T1||/||T2|| : 3.6058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.624720 | | 2 2 | 2 1 | 26 | | -0.254652 | | 3 3 | 1 1 | 30 | | -0.624720 | | 3 3 | 2 1 | 31 | | 0.254652 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084146 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.081708 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.060875 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.060875 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084146 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.081708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.192726 Printed all double excitations greater than 0.053449 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252676 6.875659 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252676 6.875664 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 -106.867124245871977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4695 % Double Excitation Contribution : 8.5305 % ||T1||/||T2|| : 3.2746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.864016 | | 1 1 | 2 2 | 14 | | -0.333903 | | 1 1 | 3 2 | 15 | | 0.197970 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.077440 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069238 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.066607 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.091914 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.098998 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.066607 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.091914 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.098998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191279 Printed all double excitations greater than 0.058414 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.318677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2510238413 6.8307061904 2 0.3145966330 8.5606098526 3 0.3208291139 8.7302042850 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.868776400870786 @@ 1 2 -106.805203609098768 @@ 1 3 -106.798971128198303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3911 % Double Excitation Contribution (+/-): 1.3203 % / 2.2886 % ||T1||/||T2|| : 5.1681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.880284 | | 1 1 | 2 2 | 14 | | -0.351254 | | 1 1 | 3 2 | 15 | | 0.200812 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.038402 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043413 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048140 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.044738 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051313 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043413 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048140 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.044738 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8077 % Double Excitation Contribution (+/-): 1.0122 % / 1.1801 % ||T1||/||T2|| : 6.6795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.614821 | | 2 2 | 2 1 | 26 | | -0.296681 | | 3 3 | 1 1 | 30 | | 0.614821 | | 3 3 | 2 1 | 31 | | -0.296681 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033996 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.039727 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034280 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.030272 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034280 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.030272 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6155 % Double Excitation Contribution (+/-): 0.5316 % / 1.8529 % ||T1||/||T2|| : 6.3983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | -0.630696 | | 2 2 | 2 1 | 26 | | 0.276627 | | 3 3 | 1 1 | 30 | | 0.630696 | | 3 3 | 2 1 | 31 | | -0.276627 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035808 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.044009 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.037915 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.034877 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.037915 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.034877 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.035808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030884 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= 0.320829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251009 6.830312 2 0.314611 8.560998 3 0.320844 8.730604 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.798956453457421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3870 % Double Excitation Contribution (+/-): 1.3222 % / 2.2908 % ||T1||/||T2|| : 5.1650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.880266 | | 1 1 | 2 2 | 14 | | -0.351246 | | 1 1 | 3 2 | 15 | | 0.200793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.038429 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043451 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048178 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.044769 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051333 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043451 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048178 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.044769 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8077 % Double Excitation Contribution (+/-): 1.0122 % / 1.1801 % ||T1||/||T2|| : 6.6794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.614823 | | 2 2 | 2 1 | 26 | | -0.296682 | | 3 3 | 1 1 | 30 | | 0.614823 | | 3 3 | 2 1 | 31 | | -0.296682 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033996 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.039726 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034280 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.030272 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034280 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.030272 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6155 % Double Excitation Contribution (+/-): 0.5316 % / 1.8529 % ||T1||/||T2|| : 6.3983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | -0.630696 | | 2 2 | 2 1 | 26 | | 0.276627 | | 3 3 | 1 1 | 30 | | 0.630696 | | 3 3 | 2 1 | 31 | | -0.276627 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035808 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.044009 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.037915 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.034877 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.037915 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.034877 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.035808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030884 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= 0.314611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251049 6.831396 2 0.314597 8.560614 Converged root to diff. 0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.805203455834530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3984 % Double Excitation Contribution (+/-): 1.3177 % / 2.2838 % ||T1||/||T2|| : 5.1736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.880350 | | 1 1 | 2 2 | 14 | | -0.351216 | | 1 1 | 3 2 | 15 | | 0.200772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.038349 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043359 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048076 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.044704 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051263 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043359 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048076 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.044704 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196365 Printed all double excitations greater than 0.037956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8105 % Double Excitation Contribution (+/-): 1.0107 % / 1.1787 % ||T1||/||T2|| : 6.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 25 | | 0.614838 | | 2 2 | 2 1 | 26 | | -0.296669 | | 3 3 | 1 1 | 30 | | 0.614838 | | 3 3 | 2 1 | 31 | | -0.296669 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033974 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.039676 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034247 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.030253 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034247 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.030253 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029594 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251246 6.836743 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251248 6.836799 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 -106.868552512161045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5153 % Double Excitation Contribution (+/-): 1.2651 % / 2.2196 % ||T1||/||T2|| : 5.2628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.880676 | | 1 1 | 2 2 | 14 | | -0.351960 | | 1 1 | 3 2 | 15 | | 0.200471 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.037712 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.042240 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.047048 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043952 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.050537 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.042240 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.047048 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043952 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.050537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196484 Printed all double excitations greater than 0.037335 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.344145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2556526444 6.9566623299 2 0.3227557836 8.7826316323 3 0.3461864518 9.4202125476 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.864147597776324 @@ 2 2 -106.797044458576266 @@ 2 3 -106.773613790355427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6386 % Double Excitation Contribution : 8.3614 % ||T1||/||T2|| : 3.3106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.866645 | | 1 2 | 2 1 | 12 | | -0.332952 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.071705 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.100962 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.110834 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059872 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.064471 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.063888 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.089025 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.093921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.191456 Printed all double excitations greater than 0.057832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7981 % Double Excitation Contribution : 8.2019 % ||T1||/||T2|| : 3.3455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.875933 | | 2 1 | 2 2 | 7 | | -0.364230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.070760 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.090931 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.100093 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.066471 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.088395 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097960 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.073781 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191623 Printed all double excitations greater than 0.057278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4590 % Double Excitation Contribution : 7.5410 % ||T1||/||T2|| : 3.5015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.288034 | | 1 2 | 2 1 | 12 | | 0.856414 | | 1 2 | 3 1 | 13 | | 0.277966 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.067100 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.087045 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.106115 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.060350 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.058546 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.075049 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.086236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192311 Printed all double excitations greater than 0.054922 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= 0.346186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255649 6.956554 2 0.322748 8.782407 3 0.346182 9.420080 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.773618652547640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6324 % Double Excitation Contribution : 8.3676 % ||T1||/||T2|| : 3.3092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.866614 | | 1 2 | 2 1 | 12 | | -0.332937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.071748 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.101011 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.110868 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059875 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.064517 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.063924 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.089073 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.093955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.191450 Printed all double excitations greater than 0.057853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7918 % Double Excitation Contribution : 8.2082 % ||T1||/||T2|| : 3.3441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.875900 | | 2 1 | 2 2 | 7 | | -0.364217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.070807 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.090981 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.100125 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.066521 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.088448 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097997 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.073814 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191616 Printed all double excitations greater than 0.057300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4540 % Double Excitation Contribution : 7.5460 % ||T1||/||T2|| : 3.5003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.288029 | | 1 2 | 2 1 | 12 | | 0.856395 | | 1 2 | 3 1 | 13 | | 0.277947 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.067138 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.087085 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.106138 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.060348 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.058589 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.075092 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.086267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192306 Printed all double excitations greater than 0.054940 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= 0.322748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255687 6.957606 2 0.322793 8.783658 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.797006757545049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7020 % Double Excitation Contribution : 8.2980 % ||T1||/||T2|| : 3.3243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.866961 | | 1 2 | 2 1 | 12 | | -0.333048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.071252 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.100482 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.110488 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059918 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.063942 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.063515 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.088468 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.093543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.191522 Printed all double excitations greater than 0.057612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8639 % Double Excitation Contribution : 8.1361 % ||T1||/||T2|| : 3.3602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.876293 | | 2 1 | 2 2 | 7 | | -0.364260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.070235 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.090355 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099688 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.065913 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.087808 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097557 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.073401 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191691 Printed all double excitations greater than 0.057048 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255804 6.960782 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255804 6.960782 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.863996199678539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8867 % Double Excitation Contribution : 8.1133 % ||T1||/||T2|| : 3.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.867805 | | 1 2 | 2 1 | 12 | | -0.333530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.069942 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.099083 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.109484 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.060024 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.062346 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.062460 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.086784 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.092380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056968 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.339820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2538151780 6.9066623271 2 0.3208633771 8.7311366327 3 0.3423075425 9.3146620583 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.865985064122214 @@ 2 2 -106.798936865048930 @@ 2 3 -106.777492699582567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0991 % Double Excitation Contribution (+/-): 0.8119 % / 2.0890 % ||T1||/||T2|| : 5.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.881137 | | 1 2 | 2 1 | 12 | | -0.363296 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.034391 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048781 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.055162 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040375 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.045422 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.041769 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.047775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9619 % Double Excitation Contribution (+/-): 0.9897 % / 2.0484 % ||T1||/||T2|| : 5.6494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.889937 | | 2 1 | 2 2 | 7 | | -0.391089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044057 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041747 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049805 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041341 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044798 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043640 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049707 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.037372 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.035094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196938 Printed all double excitations greater than 0.034860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4125 % Double Excitation Contribution (+/-): 0.6975 % / 1.8900 % ||T1||/||T2|| : 6.1358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.320594 | | 1 2 | 2 1 | 12 | | 0.858628 | | 1 2 | 3 1 | 13 | | 0.294810 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.043037 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.049975 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.033360 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.037432 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.035931 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.043528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032171 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= 0.342308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253836 6.907240 2 0.320854 8.730890 3 0.342327 9.315186 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.777473456018413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0991 % Double Excitation Contribution (+/-): 0.8119 % / 2.0890 % ||T1||/||T2|| : 5.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.881133 | | 1 2 | 2 1 | 12 | | -0.363306 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.034391 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048781 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.055162 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040375 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.045422 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.041769 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.047775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9587 % Double Excitation Contribution (+/-): 0.9909 % / 2.0504 % ||T1||/||T2|| : 5.6463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.889914 | | 2 1 | 2 2 | 7 | | -0.391092 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044094 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041771 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049830 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041373 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044832 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043664 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049729 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.037393 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.035101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4125 % Double Excitation Contribution (+/-): 0.6975 % / 1.8900 % ||T1||/||T2|| : 6.1358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.320608 | | 1 2 | 2 1 | 12 | | 0.858623 | | 1 2 | 3 1 | 13 | | 0.294813 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.043037 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.049974 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.033360 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.037432 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.035931 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.043528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032171 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= 0.320854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253831 6.907095 2 0.320890 8.731869 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.798909939424178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1219 % Double Excitation Contribution (+/-): 0.8038 % / 2.0743 % ||T1||/||T2|| : 5.8091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.881236 | | 1 2 | 2 1 | 12 | | -0.363350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.034184 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048552 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.055000 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040096 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.045168 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.041577 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.047598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.033930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9868 % Double Excitation Contribution (+/-): 0.9803 % / 2.0329 % ||T1||/||T2|| : 5.6734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.890081 | | 2 1 | 2 2 | 7 | | -0.391077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043795 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041555 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049622 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041054 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044524 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043449 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049514 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.037193 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.035104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.034717 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253893 6.908774 Converged root to diff. -0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.865907473282789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1976 % Double Excitation Contribution (+/-): 0.7770 % / 2.0254 % ||T1||/||T2|| : 5.8893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.881528 | | 1 2 | 2 1 | 12 | | -0.363628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.033482 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.047787 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.054458 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.039155 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044321 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.040934 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.046995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.033481 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.344145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2556526444 6.9566623299 2 0.3227557836 8.7826316323 3 0.3461864518 9.4202125476 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.864147597776324 @@ 3 2 -106.797044458576266 @@ 3 3 -106.773613790355441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6386 % Double Excitation Contribution : 8.3614 % ||T1||/||T2|| : 3.3106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.866645 | | 1 3 | 2 1 | 14 | | -0.332952 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.064471 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.089025 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.093921 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.071705 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.100962 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.110834 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059872 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.063888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.191456 Printed all double excitations greater than 0.057832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7981 % Double Excitation Contribution : 8.2019 % ||T1||/||T2|| : 3.3455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.875933 | | 3 1 | 2 2 | 7 | | -0.364230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.066471 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.088395 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097960 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.070760 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.090931 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.100093 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.073781 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191623 Printed all double excitations greater than 0.057278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4590 % Double Excitation Contribution : 7.5410 % ||T1||/||T2|| : 3.5015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.288034 | | 1 3 | 2 1 | 14 | | 0.856414 | | 1 3 | 3 1 | 15 | | 0.277966 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.058546 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.075049 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.086236 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.067100 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.087045 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.106115 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.060350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192311 Printed all double excitations greater than 0.054922 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= 0.346186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255649 6.956554 2 0.322748 8.782407 3 0.346182 9.420080 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.773618652547640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6324 % Double Excitation Contribution : 8.3676 % ||T1||/||T2|| : 3.3092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.866614 | | 1 3 | 2 1 | 14 | | -0.332937 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.064517 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.089073 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.093955 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.071748 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.101011 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.110868 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059875 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.063924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.191450 Printed all double excitations greater than 0.057853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7918 % Double Excitation Contribution : 8.2082 % ||T1||/||T2|| : 3.3441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.875900 | | 3 1 | 2 2 | 7 | | -0.364217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.066521 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.088448 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097997 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.070807 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.090981 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.100125 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.073814 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191616 Printed all double excitations greater than 0.057300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4540 % Double Excitation Contribution : 7.5460 % ||T1||/||T2|| : 3.5003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.288029 | | 1 3 | 2 1 | 14 | | 0.856395 | | 1 3 | 3 1 | 15 | | 0.277947 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.058589 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.075092 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.086267 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.067138 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.087085 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.106138 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.060348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192306 Printed all double excitations greater than 0.054940 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= 0.322748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255687 6.957606 2 0.322793 8.783658 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.797006757545049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7020 % Double Excitation Contribution : 8.2980 % ||T1||/||T2|| : 3.3243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.866961 | | 1 3 | 2 1 | 14 | | -0.333048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.063942 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.088468 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.093543 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.071252 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.100482 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.110488 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059918 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.063515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.191522 Printed all double excitations greater than 0.057612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8639 % Double Excitation Contribution : 8.1361 % ||T1||/||T2|| : 3.3602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.876293 | | 3 1 | 2 2 | 7 | | -0.364260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.065913 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.087808 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097557 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.070235 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.090355 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099688 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.073401 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191691 Printed all double excitations greater than 0.057048 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255804 6.960782 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255804 6.960782 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.863996199678553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8867 % Double Excitation Contribution : 8.1133 % ||T1||/||T2|| : 3.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.867805 | | 1 3 | 2 1 | 14 | | -0.333530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.062346 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.086784 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.092380 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.069942 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.099083 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.109484 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.060024 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.062460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056968 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.339820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2538151780 6.9066623271 2 0.3208633771 8.7311366327 3 0.3423075425 9.3146620583 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.865985064122214 @@ 3 2 -106.798936865048930 @@ 3 3 -106.777492699582567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0991 % Double Excitation Contribution (+/-): 0.8119 % / 2.0890 % ||T1||/||T2|| : 5.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.881137 | | 1 3 | 2 1 | 14 | | -0.363296 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.045422 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.047775 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.034391 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048781 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.055162 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.041769 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9619 % Double Excitation Contribution (+/-): 0.9897 % / 2.0484 % ||T1||/||T2|| : 5.6494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.889937 | | 3 1 | 2 2 | 7 | | -0.391089 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044798 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049707 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044057 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041747 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049805 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.037372 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.035094 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041341 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196938 Printed all double excitations greater than 0.034860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4125 % Double Excitation Contribution (+/-): 0.6975 % / 1.8900 % ||T1||/||T2|| : 6.1358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.320594 | | 1 3 | 2 1 | 14 | | 0.858628 | | 1 3 | 3 1 | 15 | | 0.294810 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.037432 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.043528 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.043037 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.049975 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.033360 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.035931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032171 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= 0.342308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253836 6.907240 2 0.320854 8.730890 3 0.342327 9.315186 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.777473456018413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0991 % Double Excitation Contribution (+/-): 0.8119 % / 2.0890 % ||T1||/||T2|| : 5.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.881133 | | 1 3 | 2 1 | 14 | | -0.363306 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.045422 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.047775 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.034391 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048781 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.055162 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.041769 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9587 % Double Excitation Contribution (+/-): 0.9909 % / 2.0504 % ||T1||/||T2|| : 5.6463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.889914 | | 3 1 | 2 2 | 7 | | -0.391092 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044832 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049729 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044094 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041771 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049830 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.037393 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.035101 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041373 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4125 % Double Excitation Contribution (+/-): 0.6975 % / 1.8900 % ||T1||/||T2|| : 6.1358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.320608 | | 1 3 | 2 1 | 14 | | 0.858623 | | 1 3 | 3 1 | 15 | | 0.294813 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.037432 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.043528 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.043037 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.049974 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.033360 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.035931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032171 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= 0.320854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253831 6.907095 2 0.320890 8.731869 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.798909939424178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1219 % Double Excitation Contribution (+/-): 0.8038 % / 2.0743 % ||T1||/||T2|| : 5.8091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.881236 | | 1 3 | 2 1 | 14 | | -0.363350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.045168 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.047598 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.034184 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048552 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.055000 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.041577 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.033930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9868 % Double Excitation Contribution (+/-): 0.9803 % / 2.0329 % ||T1||/||T2|| : 5.6734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.890081 | | 3 1 | 2 2 | 7 | | -0.391077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044524 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049514 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043795 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041555 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049622 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.037193 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.035104 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041054 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.034717 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253893 6.908774 Converged root to diff. -0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.865907473282803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1976 % Double Excitation Contribution (+/-): 0.7770 % / 2.0254 % ||T1||/||T2|| : 5.8893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.881528 | | 1 3 | 2 1 | 14 | | -0.363628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044321 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.046995 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.033482 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.047787 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.054458 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.040934 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.039155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.033481 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.425537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3238268804 8.8117776589 2 0.3254357261 8.8555565781 3 0.4264217756 11.6035267709 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.795973361773946 @@ 4 2 -106.794364516048830 @@ 4 3 -106.693378466549305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0320 % Double Excitation Contribution : 7.9680 % ||T1||/||T2|| : 3.3986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.621929 | | 2 3 | 2 1 | 11 | | -0.253513 | | 3 2 | 1 1 | 5 | | 0.621929 | | 3 2 | 2 1 | 6 | | -0.253513 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068068 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077326 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.061832 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066950 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.061832 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066950 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.068068 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.191867 Printed all double excitations greater than 0.056455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2717 % Double Excitation Contribution : 7.7283 % ||T1||/||T2|| : 3.4553 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 | 10 | | 0.623418 | | 2 3 | 2 1 | 11 | | -0.252289 | | 3 2 | 1 1 | 5 | | -0.623418 | | 3 2 | 2 1 | 6 | | 0.252289 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067004 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.076823 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.061934 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.067056 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.061934 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.067056 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067004 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192116 Printed all double excitations greater than 0.055600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2051 % Double Excitation Contribution : 7.7949 % ||T1||/||T2|| : 3.4393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.260949 | | 2 3 | 2 1 | 11 | | 0.620738 | | 3 2 | 1 1 | 5 | | 0.260952 | | 3 2 | 2 1 | 6 | | 0.620745 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.075050 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.065427 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.064884 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.069452 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.065426 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.064883 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.069452 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.075049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192047 Printed all double excitations greater than 0.055839 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= 0.426422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323826 8.811767 2 0.325435 8.855550 3 0.426422 11.603531 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.693378311842778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0320 % Double Excitation Contribution : 7.9680 % ||T1||/||T2|| : 3.3986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.621928 | | 2 3 | 2 1 | 11 | | -0.253515 | | 3 2 | 1 1 | 5 | | 0.621928 | | 3 2 | 2 1 | 6 | | -0.253515 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068068 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077326 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.061832 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066950 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.061832 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066950 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.068068 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.191867 Printed all double excitations greater than 0.056455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2717 % Double Excitation Contribution : 7.7283 % ||T1||/||T2|| : 3.4553 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 | 10 | | 0.623418 | | 2 3 | 2 1 | 11 | | -0.252289 | | 3 2 | 1 1 | 5 | | -0.623418 | | 3 2 | 2 1 | 6 | | 0.252289 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067004 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.076823 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.061934 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.067056 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.061934 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.067056 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067004 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192116 Printed all double excitations greater than 0.055600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2051 % Double Excitation Contribution : 7.7949 % ||T1||/||T2|| : 3.4393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.260952 | | 2 3 | 2 1 | 11 | | 0.620737 | | 3 2 | 1 1 | 5 | | 0.260955 | | 3 2 | 2 1 | 6 | | 0.620744 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.075050 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.065427 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.064884 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.069452 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.065426 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.064883 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.069451 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.075049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192047 Printed all double excitations greater than 0.055839 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= 0.325435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323898 8.813704 2 0.325495 8.857183 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.794304743837571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2651 % Double Excitation Contribution : 7.7349 % ||T1||/||T2|| : 3.4538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.622840 | | 2 3 | 2 1 | 11 | | -0.253578 | | 3 2 | 1 1 | 5 | | 0.622840 | | 3 2 | 2 1 | 6 | | -0.253578 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.066662 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.076335 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060248 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.065856 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060248 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065856 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.066662 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.192109 Printed all double excitations greater than 0.055623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5119 % Double Excitation Contribution : 7.4881 % ||T1||/||T2|| : 3.5149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.624333 | | 2 3 | 2 1 | 11 | | -0.252392 | | 3 2 | 1 1 | 5 | | -0.624333 | | 3 2 | 2 1 | 6 | | 0.252392 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.065544 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.075820 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.060308 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.065935 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060308 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065935 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.065544 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.075820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.192366 Printed all double excitations greater than 0.054729 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323902 8.813822 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.795898228210632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2694 % Double Excitation Contribution : 7.7306 % ||T1||/||T2|| : 3.4548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.622837 | | 2 3 | 2 1 | 11 | | -0.253615 | | 3 2 | 1 1 | 5 | | 0.622837 | | 3 2 | 2 1 | 6 | | -0.253615 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.066641 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.076313 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060227 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.065838 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060227 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065838 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.066641 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.192114 Printed all double excitations greater than 0.055608 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.422424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3208132876 8.7297736275 2 0.3249518013 8.8423883154 3 0.4238469429 11.5334620087 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.798986954571902 @@ 4 2 -106.794848440813809 @@ 4 3 -106.695953299262300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5270 % Double Excitation Contribution (+/-): 0.5532 % / 1.9198 % ||T1||/||T2|| : 6.2799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.630477 | | 2 3 | 2 1 | 11 | | -0.276379 | | 3 2 | 1 1 | 5 | | 0.630477 | | 3 2 | 2 1 | 6 | | -0.276379 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033711 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038729 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033135 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033135 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033711 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197512 Printed all double excitations greater than 0.031452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3957 % Double Excitation Contribution (+/-): 0.5888 % / 2.0155 % ||T1||/||T2|| : 6.1154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.639328 | | 2 3 | 2 1 | 11 | | 0.261270 | | 3 2 | 1 1 | 5 | | 0.639328 | | 3 2 | 2 1 | 6 | | -0.261270 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034958 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039753 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033753 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.033753 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034958 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3634 % Double Excitation Contribution (+/-): 0.6872 % / 1.9495 % ||T1||/||T2|| : 6.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.286106 | | 2 3 | 2 1 | 11 | | 0.627096 | | 3 2 | 1 1 | 5 | | 0.286105 | | 3 2 | 2 1 | 6 | | 0.627095 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.037116 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.032824 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.032824 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.037116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197346 Printed all double excitations greater than 0.032476 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= 0.423847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320824 8.730062 2 0.324962 8.842677 3 0.423857 11.533749 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.695942748495099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5270 % Double Excitation Contribution (+/-): 0.5532 % / 1.9198 % ||T1||/||T2|| : 6.2799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.630472 | | 2 3 | 2 1 | 11 | | -0.276391 | | 3 2 | 1 1 | 5 | | 0.630472 | | 3 2 | 2 1 | 6 | | -0.276391 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033711 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038728 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033134 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033134 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033711 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197512 Printed all double excitations greater than 0.031452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3957 % Double Excitation Contribution (+/-): 0.5888 % / 2.0155 % ||T1||/||T2|| : 6.1154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.639328 | | 2 3 | 2 1 | 11 | | 0.261270 | | 3 2 | 1 1 | 5 | | 0.639328 | | 3 2 | 2 1 | 6 | | -0.261270 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034958 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039753 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033753 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.033753 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034958 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3633 % Double Excitation Contribution (+/-): 0.6872 % / 1.9495 % ||T1||/||T2|| : 6.0767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.286121 | | 2 3 | 2 1 | 11 | | 0.627089 | | 3 2 | 1 1 | 5 | | 0.286121 | | 3 2 | 2 1 | 6 | | 0.627089 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.037116 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.032824 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.032824 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.037116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197346 Printed all double excitations greater than 0.032476 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= 0.324962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320819 8.729921 2 0.324997 8.843629 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.794802828826988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6101 % Double Excitation Contribution (+/-): 0.5329 % / 1.8569 % ||T1||/||T2|| : 6.3909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.630800 | | 2 3 | 2 1 | 11 | | -0.276383 | | 3 2 | 1 1 | 5 | | 0.630800 | | 3 2 | 2 1 | 6 | | -0.276383 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032960 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038202 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032563 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032563 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032960 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197596 Printed all double excitations greater than 0.030918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4813 % Double Excitation Contribution (+/-): 0.5667 % / 1.9519 % ||T1||/||T2|| : 6.2212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.639694 | | 2 3 | 2 1 | 11 | | 0.261199 | | 3 2 | 1 1 | 5 | | 0.639694 | | 3 2 | 2 1 | 6 | | -0.261199 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034214 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039220 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033179 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.033179 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034214 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.031741 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320836 8.730380 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.798964664962554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6138 % Double Excitation Contribution (+/-): 0.5320 % / 1.8542 % ||T1||/||T2|| : 6.3959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.630793 | | 2 3 | 2 1 | 11 | | -0.276425 | | 3 2 | 1 1 | 5 | | 0.630793 | | 3 2 | 2 1 | 6 | | -0.276425 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032933 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038180 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032538 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032538 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032933 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197599 Printed all double excitations greater than 0.030895 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9094788039 Total MP2 energy: -107.1162614575 Total CC2 energy: -107.1198789461 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2157009 | 5.86952 | 47340.874 | 92.40 | | ^1A1 | 2 | 0.2968137 | 8.07671 | 65143.077 | 93.37 | | ^1A1 | 3 | 0.3044589 | 8.28475 | 66821.015 | 92.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2148749 | 5.84704 | 47159.583 | 96.90 | | ^3A1 | 2 | 0.2898070 | 7.88605 | 63605.277 | 97.78 | | ^3A1 | 3 | 0.2947566 | 8.02074 | 64691.600 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2262246 | 6.15588 | 49650.560 | 92.55 | | ^1B1 | 2 | 0.2877231 | 7.82934 | 63147.919 | 92.56 | | ^1B1 | 3 | 0.3169620 | 8.62497 | 69565.108 | 93.13 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2255561 | 6.13769 | 49503.848 | 97.38 | | ^3B1 | 2 | 0.2864668 | 7.79516 | 62872.192 | 97.12 | | ^3B1 | 3 | 0.3135818 | 8.53299 | 68823.248 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2262246 | 6.15588 | 49650.560 | 92.55 | | ^1B2 | 2 | 0.2877231 | 7.82934 | 63147.919 | 92.56 | | ^1B2 | 3 | 0.3169620 | 8.62497 | 69565.108 | 93.13 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2255561 | 6.13769 | 49503.848 | 97.38 | | ^3B2 | 2 | 0.2864668 | 7.79516 | 62872.192 | 97.12 | | ^3B2 | 3 | 0.3135818 | 8.53299 | 68823.248 | 97.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2968145 | 8.07673 | 65143.258 | 92.78 | | ^1A2 | 2 | 0.2982918 | 8.11693 | 65467.473 | 93.08 | | ^1A2 | 3 | 0.4001682 | 10.88913 | 87826.759 | 93.03 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2947569 | 8.02074 | 64691.654 | 97.62 | | ^3A2 | 2 | 0.2977464 | 8.10209 | 65347.790 | 97.47 | | ^3A2 | 3 | 0.3976113 | 10.81955 | 87265.594 | 97.59 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9041780496 2 ^1A1 -106.8230652454 3 ^1A1 -106.8154199985 1 ^3A1 -106.9050040752 2 ^3A1 -106.8300719772 3 ^3A1 -106.8251223270 1 ^1B1 -106.8936543486 2 ^1B1 -106.8321558552 3 ^1B1 -106.8029169899 1 ^3B1 -106.8943228156 2 ^3B1 -106.8334121565 3 ^3B1 -106.8062971503 1 ^1B2 -106.8936543486 2 ^1B2 -106.8321558552 3 ^1B2 -106.8029169899 1 ^3B2 -106.8943228156 2 ^3B2 -106.8334121565 3 ^3B2 -106.8062971503 1 ^1A2 -106.8230644220 2 ^1A2 -106.8215871871 3 ^1A2 -106.7197107828 1 ^3A2 -106.8251220782 2 ^3A2 -106.8221325022 3 ^3A2 -106.7222676405 Total SCF energy: -106.9094788039 Total RSTAR energy: -107.1198789461 Total CCSD energy: -107.1164308623 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2552868 | 6.94671 | 56028.968 | 95.49 | | ^1A1 | 2 | 0.3226181 | 8.77889 | 70806.492 | 95.52 | | ^1A1 | 3 | 0.3393852 | 9.23514 | 74486.441 | 95.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2534492 | 6.89670 | 55625.674 | 98.37 | | ^3A1 | 2 | 0.3115428 | 8.47751 | 68375.747 | 98.73 | | ^3A1 | 3 | 0.3186765 | 8.67163 | 69941.413 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2558890 | 6.96309 | 56161.137 | 95.25 | | ^1B1 | 2 | 0.3236569 | 8.80715 | 71034.478 | 95.53 | | ^1B1 | 3 | 0.3441446 | 9.36465 | 75531.019 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2529981 | 6.88443 | 55526.663 | 98.48 | | ^3B1 | 2 | 0.3211158 | 8.73801 | 70476.771 | 98.47 | | ^3B1 | 3 | 0.3398204 | 9.24698 | 74581.957 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2558890 | 6.96309 | 56161.137 | 95.25 | | ^1B2 | 2 | 0.3236569 | 8.80715 | 71034.478 | 95.53 | | ^1B2 | 3 | 0.3441446 | 9.36465 | 75531.019 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2529981 | 6.88443 | 55526.663 | 98.48 | | ^3B2 | 2 | 0.3211158 | 8.73801 | 70476.771 | 98.47 | | ^3B2 | 3 | 0.3398204 | 9.24698 | 74581.957 | 98.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3226182 | 8.77889 | 70806.514 | 95.21 | | ^1A2 | 2 | 0.3240604 | 8.81813 | 71123.034 | 95.49 | | ^1A2 | 3 | 0.4255371 | 11.57945 | 93394.602 | 95.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3186716 | 8.67150 | 69940.342 | 98.62 | | ^3A2 | 2 | 0.3233966 | 8.80007 | 70977.357 | 98.53 | | ^3A2 | 3 | 0.4224241 | 11.49475 | 92711.382 | 98.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8611440960 2 ^1A1 -106.7938127452 3 ^1A1 -106.7770456625 1 ^3A1 -106.8629816396 2 ^3A1 -106.8048880312 3 ^3A1 -106.7977543328 1 ^1B1 -106.8605418895 2 ^1B1 -106.7927739651 3 ^1B1 -106.7722862148 1 ^3B1 -106.8634327676 2 ^3B1 -106.7953150649 3 ^3B1 -106.7766104582 1 ^1B2 -106.8605418895 2 ^1B2 -106.7927739651 3 ^1B2 -106.7722862148 1 ^3B2 -106.8634327676 2 ^3B2 -106.7953150649 3 ^3B2 -106.7766104582 1 ^1A2 -106.7938126441 2 ^1A2 -106.7923704716 3 ^1A2 -106.6908937412 1 ^3A2 -106.7977592146 2 ^3A2 -106.7930342243 3 ^3A2 -106.6940067225 Total SCF energy: -106.9094788039 Total RSTAR energy: -107.1164308623 Total CC3 energy: -107.1198002421 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2526760 | 6.87566 | 55455.971 | 91.47 | | ^1A1 | 2 | 0.3238997 | 8.81376 | 71087.770 | 92.86 | | ^1A1 | 3 | 0.3387508 | 9.21788 | 74347.199 | 91.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2512477 | 6.83680 | 55142.502 | 96.52 | | ^3A1 | 2 | 0.3145968 | 8.56061 | 69046.013 | 97.81 | | ^3A1 | 3 | 0.3208438 | 8.73060 | 70417.072 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2558040 | 6.96078 | 56142.497 | 91.89 | | ^1B1 | 2 | 0.3227935 | 8.78366 | 70844.980 | 91.86 | | ^1B1 | 3 | 0.3461816 | 9.42008 | 75978.076 | 92.45 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2538928 | 6.90877 | 55723.021 | 97.20 | | ^3B1 | 2 | 0.3208903 | 8.73187 | 70427.280 | 96.99 | | ^3B1 | 3 | 0.3423268 | 9.31519 | 75132.044 | 97.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2558040 | 6.96078 | 56142.497 | 91.89 | | ^1B2 | 2 | 0.3227935 | 8.78366 | 70844.980 | 91.86 | | ^1B2 | 3 | 0.3461816 | 9.42008 | 75978.076 | 92.45 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2538928 | 6.90877 | 55723.021 | 97.20 | | ^3B2 | 2 | 0.3208903 | 8.73187 | 70427.280 | 96.99 | | ^3B2 | 3 | 0.3423268 | 9.31519 | 75132.044 | 97.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3239020 | 8.81382 | 71088.274 | 92.27 | | ^1A2 | 2 | 0.3254955 | 8.85718 | 71438.004 | 92.51 | | ^1A2 | 3 | 0.4264219 | 11.60353 | 93588.795 | 92.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3208356 | 8.73038 | 70415.269 | 97.61 | | ^3A2 | 2 | 0.3249974 | 8.84363 | 71328.687 | 97.48 | | ^3A2 | 3 | 0.4238575 | 11.53375 | 93025.966 | 97.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8671242459 2 ^1A1 -106.7959005263 3 ^1A1 -106.7810494742 1 ^3A1 -106.8685525122 2 ^3A1 -106.8052034558 3 ^3A1 -106.7989564535 1 ^1B1 -106.8639961997 2 ^1B1 -106.7970067575 3 ^1B1 -106.7736186525 1 ^3B1 -106.8659074733 2 ^3B1 -106.7989099394 3 ^3B1 -106.7774734560 1 ^1B2 -106.8639961997 2 ^1B2 -106.7970067575 3 ^1B2 -106.7736186525 1 ^3B2 -106.8659074733 2 ^3B2 -106.7989099394 3 ^3B2 -106.7774734560 1 ^1A2 -106.7958982282 2 ^1A2 -106.7943047438 3 ^1A2 -106.6933783118 1 ^3A2 -106.7989646650 2 ^3A2 -106.7948028288 3 ^3A2 -106.6959427485 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 563.036 93.269 Date and time (Linux) : Wed Oct 9 16:47:11 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 23 seconds Total wall time used in DALTON: 1 minute 33 seconds Date and time (Linux) : Wed Oct 9 16:47:11 2019 Host name : nazare070.cluster