************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:41:02 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.500 ******************************************************************* *********** 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 16:41:02 2019 Host name : nazare079.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -106.819874360 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 : 0.033 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.909478803898 @ Nuclear repulsion: 10.800000000000 @ Electronic energy: -117.709478803898 @ Final gradient norm: 0.000000274388 Date and time (Linux) : Wed Oct 9 16:41:02 2019 Host name : nazare079.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 16:41:02 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -107.1216691321857581 Iter. 1: Coupled cluster CC2 energy : -107.1214455723786472 Iter. 2: Coupled cluster CC2 energy : -107.1242803798237446 Iter. 3: Coupled cluster CC2 energy : -107.1253082849692646 Iter. 4: Coupled cluster CC2 energy : -107.1253269541148541 Iter. 5: Coupled cluster CC2 energy : -107.1253179152573125 Iter. 6: Coupled cluster CC2 energy : -107.1253260490312158 Iter. 7: Coupled cluster CC2 energy : -107.1253282510380131 Iter. 8: Coupled cluster CC2 energy : -107.1253274337117034 Iter. 9: Coupled cluster CC2 energy : -107.1253273706902860 Iter. 10: Coupled cluster CC2 energy : -107.1253273870200786 Iter. 11: Coupled cluster CC2 energy : -107.1253273222379221 Iter. 12: Coupled cluster CC2 energy : -107.1253273067671472 Iter. 13: Coupled cluster CC2 energy : -107.1253273182339285 Iter. 14: Coupled cluster CC2 energy : -107.1253273189252155 CC2 energy converged to within 0.10D-07 is -107.125327318925 Final 2-norm of the CC vector function: 1.63434302D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9094788039 Total MP2 energy: -107.1216691322 Total CC2 energy: -107.1253273189 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2147578374 5.8438580250 2 0.2965385103 8.0692233381 3 0.3039308917 8.2703802667 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.910569481546403 @@ 1 2 -106.828788808579972 @@ 1 3 -106.821396427249553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3844 % Double Excitation Contribution : 7.6156 % ||T1||/||T2|| : 3.4830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.886849 | | 1 1 | 2 4 | 38 | | -0.299551 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.078898 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.074593 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.062393 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.084452 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.091151 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.057969 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.062393 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.084452 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.091151 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.057969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.192234 Printed all double excitations greater than 0.055193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3618 % Double Excitation Contribution : 6.6382 % ||T1||/||T2|| : 3.7503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.647169 | | 2 2 | 2 1 | 50 | | -0.207418 | | 3 3 | 1 1 | 54 | | -0.647169 | | 3 3 | 2 1 | 55 | | 0.207418 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.076885 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.072803 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061843 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061843 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.076885 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.072803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.193248 Printed all double excitations greater than 0.051529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7330 % Double Excitation Contribution : 7.2670 % ||T1||/||T2|| : 3.5722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.645023 | | 2 2 | 1 1 | 49 | | 0.455032 | | 3 3 | 1 1 | 54 | | 0.455032 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.054142 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.065030 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.065030 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.062802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9195 Printed all single excitations greater than 0.192596 Printed all double excitations greater than 0.053915 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2139683667 5.8223754358 2 0.2895170469 7.8781595973 3 0.2944812967 8.0132437084 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.911358952196451 @@ 1 2 -106.835810272070972 @@ 1 3 -106.830846022180751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8954 % Double Excitation Contribution (+/-): 1.1547 % / 1.9499 % ||T1||/||T2|| : 5.5866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.903676 | | 1 1 | 2 4 | 38 | | -0.314550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.038287 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.038071 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.037695 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.042931 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.042303 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.046376 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.037695 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.042931 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.042303 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.046376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.035240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7814 % Double Excitation Contribution (+/-): 0.9478 % / 1.2708 % ||T1||/||T2|| : 6.6387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.641824 | | 2 2 | 2 1 | 50 | | -0.247799 | | 3 3 | 1 1 | 54 | | 0.641824 | | 3 3 | 2 1 | 55 | | -0.247799 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034358 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.039210 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.030007 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.030007 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6155 % Double Excitation Contribution (+/-): 0.6770 % / 1.7075 % ||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 | 49 | | -0.654685 | | 2 2 | 2 1 | 50 | | 0.226881 | | 3 3 | 1 1 | 54 | | 0.654685 | | 3 3 | 2 1 | 55 | | -0.226881 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035724 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.044193 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.033265 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.031575 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.033265 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.031575 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.035724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030884 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2259844236 6.1493489765 2 0.2867876620 7.8038892584 3 0.3167324104 8.6187273120 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.899342895306788 @@ 2 2 -106.838539656885231 @@ 2 3 -106.808594908494371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5437 % Double Excitation Contribution : 7.4563 % ||T1||/||T2|| : 3.5230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.886820 | | 1 2 | 2 1 | 22 | | -0.303739 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.064243 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.062032 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.073314 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.098225 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.098409 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059600 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.060793 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.082071 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.085731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192399 Printed all double excitations greater than 0.054612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5512 % Double Excitation Contribution : 7.4488 % ||T1||/||T2|| : 3.5249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.912840 | | 2 1 | 2 4 | 17 | | -0.288325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070267 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.083408 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.095091 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059419 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.063779 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.080717 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.093387 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059401 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.077329 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.076007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.192407 Printed all double excitations greater than 0.054585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1214 % Double Excitation Contribution : 6.8786 % ||T1||/||T2|| : 3.6794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.265184 | | 1 2 | 2 1 | 22 | | 0.884023 | | 1 2 | 3 1 | 23 | | 0.234331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.062164 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.068383 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.080425 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.098792 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.060179 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.057281 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.068857 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.083202 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.054594 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.058148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.192999 Printed all double excitations greater than 0.052454 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2253172066 6.1311930785 2 0.2855459777 7.7701013095 3 0.3133558400 8.5268461564 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.900010112305210 @@ 2 2 -106.839781341198844 @@ 2 3 -106.811971478936499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3711 % Double Excitation Contribution (+/-): 0.8196 % / 1.8093 % ||T1||/||T2|| : 6.0860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.902257 | | 1 2 | 2 1 | 22 | | -0.328079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.032574 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.033051 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.044945 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.049578 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.036339 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.041656 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.040201 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.043564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197354 Printed all double excitations greater than 0.032428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1119 % Double Excitation Contribution (+/-): 1.0219 % / 1.8662 % ||T1||/||T2|| : 5.7987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.928473 | | 2 1 | 2 4 | 17 | | -0.310272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.040976 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043824 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047888 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.037739 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.040957 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043277 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047385 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.039093 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.038795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5262 % Double Excitation Contribution (+/-): 0.7639 % / 1.7098 % ||T1||/||T2|| : 6.2789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.290178 | | 1 2 | 2 1 | 22 | | 0.889288 | | 1 2 | 3 1 | 23 | | 0.249505 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.031592 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.040018 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.046125 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.031475 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.034341 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036855 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.041624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031456 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2259844236 6.1493489765 2 0.2867876620 7.8038892584 3 0.3167324104 8.6187273120 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.899342895306773 @@ 3 2 -106.838539656885231 @@ 3 3 -106.808594908494371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5437 % Double Excitation Contribution : 7.4563 % ||T1||/||T2|| : 3.5230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.886820 | | 1 3 | 2 1 | 24 | | -0.303739 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.085731 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.073314 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.098225 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.098409 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059600 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.064243 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.062032 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.060793 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.082071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192399 Printed all double excitations greater than 0.054612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5512 % Double Excitation Contribution : 7.4488 % ||T1||/||T2|| : 3.5249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.912840 | | 3 1 | 2 4 | 17 | | -0.288325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.063779 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.080717 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.093387 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059401 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070267 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.083408 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.095091 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059419 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.077329 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.076007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.192407 Printed all double excitations greater than 0.054585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1214 % Double Excitation Contribution : 6.8786 % ||T1||/||T2|| : 3.6794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.265184 | | 1 3 | 2 1 | 24 | | 0.884023 | | 1 3 | 3 1 | 25 | | 0.234331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.058148 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.062164 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.057281 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.068857 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.083202 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.054594 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.068383 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.080425 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.098792 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.060179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.192999 Printed all double excitations greater than 0.052454 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2253172066 6.1311930785 2 0.2855459777 7.7701013095 3 0.3133558400 8.5268461564 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.900010112305196 @@ 3 2 -106.839781341198844 @@ 3 3 -106.811971478936499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3711 % Double Excitation Contribution (+/-): 0.8196 % / 1.8093 % ||T1||/||T2|| : 6.0860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.902257 | | 1 3 | 2 1 | 24 | | -0.328079 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.043564 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.033051 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.044945 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.049578 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.032574 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.041656 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.036339 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.040201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197354 Printed all double excitations greater than 0.032428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1119 % Double Excitation Contribution (+/-): 1.0219 % / 1.8662 % ||T1||/||T2|| : 5.7987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.928473 | | 3 1 | 2 4 | 17 | | -0.310272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.040957 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047385 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.040976 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043824 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047888 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.039093 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.038795 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.037739 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5262 % Double Excitation Contribution (+/-): 0.7639 % / 1.7098 % ||T1||/||T2|| : 6.2789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.290178 | | 1 3 | 2 1 | 24 | | 0.889288 | | 1 3 | 3 1 | 25 | | 0.249505 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.034341 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.041624 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.031592 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.040018 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.046125 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.031475 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031456 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2965393495 8.0692461716 2 0.2980169046 8.1094524920 3 0.3999274574 10.8825797006 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.828787969461374 @@ 4 2 -106.827310414331905 @@ 4 3 -106.725399861481904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7673 % Double Excitation Contribution : 7.2327 % ||T1||/||T2|| : 3.5814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.645101 | | 2 3 | 2 1 | 15 | | -0.206753 | | 3 2 | 1 1 | 9 | | 0.645110 | | 3 2 | 2 1 | 10 | | -0.206756 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.053806 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.064487 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071170 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.057088 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063055 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.057088 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063056 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.053804 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.064487 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.192632 Printed all double excitations greater than 0.053787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0763 % Double Excitation Contribution : 6.9237 % ||T1||/||T2|| : 3.6665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.646695 | | 2 3 | 2 1 | 15 | | -0.205447 | | 3 2 | 1 1 | 9 | | -0.646632 | | 3 2 | 2 1 | 10 | | 0.205427 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.063026 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.070949 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.056815 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063244 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.056810 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063238 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.063032 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.070956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192952 Printed all double excitations greater than 0.052626 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0236 % Double Excitation Contribution : 6.9764 % ||T1||/||T2|| : 3.6516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.204259 | | 2 3 | 2 1 | 15 | | 0.646676 | | 3 2 | 1 1 | 9 | | 0.204275 | | 3 2 | 2 1 | 10 | | 0.646729 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.062670 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.059460 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.068162 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.066965 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.062666 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.059455 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.068158 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.066960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192897 Printed all double excitations greater than 0.052826 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2944815894 8.0132516711 2 0.2974673649 8.0944987559 3 0.3973674654 10.8129187746 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.830845729556444 @@ 4 2 -106.827859954035304 @@ 4 3 -106.727959853487661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6156 % Double Excitation Contribution (+/-): 0.6770 % / 1.7075 % ||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 3 | 1 1 | 14 | | 0.654683 | | 2 3 | 2 1 | 15 | | -0.226871 | | 3 2 | 1 1 | 9 | | 0.654691 | | 3 2 | 2 1 | 10 | | -0.226873 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.031463 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035707 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031598 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031598 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.031462 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4692 % Double Excitation Contribution (+/-): 0.7077 % / 1.8231 % ||T1||/||T2|| : 6.2059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.660775 | | 2 3 | 2 1 | 15 | | 0.212679 | | 3 2 | 1 1 | 9 | | 0.660830 | | 3 2 | 2 1 | 10 | | -0.212696 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032810 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036456 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032064 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032067 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.032807 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5862 % Double Excitation Contribution (+/-): 0.7143 % / 1.6994 % ||T1||/||T2|| : 6.3584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.225605 | | 2 3 | 2 1 | 15 | | 0.654106 | | 3 2 | 1 1 | 9 | | 0.225653 | | 3 2 | 2 1 | 10 | | 0.654226 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.033249 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.033243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197572 Printed all double excitations greater than 0.031073 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.1253273189252155 Iter. 1: Coupled cluster CCSD energy : -107.1184308129359408 Iter. 2: Coupled cluster CCSD energy : -107.1205656326630304 Iter. 3: Coupled cluster CCSD energy : -107.1217641046999205 Iter. 4: Coupled cluster CCSD energy : -107.1216922745161071 Iter. 5: Coupled cluster CCSD energy : -107.1216696124892849 Iter. 6: Coupled cluster CCSD energy : -107.1216523878429854 Iter. 7: Coupled cluster CCSD energy : -107.1216447358904418 Iter. 8: Coupled cluster CCSD energy : -107.1216423739145966 Iter. 9: Coupled cluster CCSD energy : -107.1216425160782677 Iter. 10: Coupled cluster CCSD energy : -107.1216425459243879 Iter. 11: Coupled cluster CCSD energy : -107.1216425567124730 Iter. 12: Coupled cluster CCSD energy : -107.1216425543950663 CCSD energy converged to within 0.10D-07 is -107.121642554395 Final 2-norm of the CC vector function: 4.63631241D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9094788039 Total RSTAR energy: -107.1253273189 Total CCSD energy: -107.1216425544 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3130 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2544614579 6.9242484968 2 0.3224054872 8.7730995825 3 0.3390014132 9.2246977019 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.867181096522501 @@ 1 2 -106.799237067233705 @@ 1 3 -106.782641141210149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4831 % Double Excitation Contribution : 4.5169 % ||T1||/||T2|| : 4.5977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.880279 | | 1 1 | 2 4 | 38 | | -0.350168 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.050589 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.067893 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.053224 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.066607 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050004 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.053224 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.066607 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.195431 Printed all double excitations greater than 0.042506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5150 % Double Excitation Contribution : 4.4850 % ||T1||/||T2|| : 4.6148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.634722 | | 2 2 | 2 1 | 50 | | -0.255944 | | 3 3 | 1 1 | 54 | | -0.634722 | | 3 3 | 2 1 | 55 | | 0.255944 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.059311 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.064444 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.043157 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.043446 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.043446 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.059311 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.064444 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.043157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195464 Printed all double excitations greater than 0.042355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4723 % Double Excitation Contribution : 4.5277 % ||T1||/||T2|| : 4.5920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.548311 | | 2 2 | 1 1 | 49 | | 0.520576 | | 3 3 | 1 1 | 54 | | 0.520576 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.043125 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.043301 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.049633 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.043301 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.049633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9237 Printed all single excitations greater than 0.195420 Printed all double excitations greater than 0.042557 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2526656774 6.8753828250 2 0.3112910350 8.4706599558 3 0.3184537137 8.6655663565 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.868976876973676 @@ 1 2 -106.810351519348060 @@ 1 3 -106.803188840697146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3643 % Double Excitation Contribution (+/-): 0.5007 % / 1.1351 % ||T1||/||T2|| : 7.7547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.884789 | | 1 1 | 2 4 | 38 | | -0.366503 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.033988 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.026936 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.027453 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.033590 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.026936 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.027453 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.033590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7284 % Double Excitation Contribution (+/-): 0.4935 % / 0.7781 % ||T1||/||T2|| : 8.8116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.615593 | | 2 2 | 2 1 | 50 | | -0.300699 | | 3 3 | 1 1 | 54 | | 0.615593 | | 3 3 | 2 1 | 55 | | -0.300699 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025889 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6145 % Double Excitation Contribution (+/-): 0.2951 % / 1.0904 % ||T1||/||T2|| : 8.4367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | -0.633573 | | 2 2 | 2 1 | 50 | | 0.278756 | | 3 3 | 1 1 | 54 | | 0.633573 | | 3 3 | 2 1 | 55 | | -0.278756 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.027307 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.025617 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.024071 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.025335 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.024071 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.025335 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.027307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023541 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2557021392 6.9580091543 2 0.3228405836 8.7849391588 3 0.3439954198 9.3605915345 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.865940415149154 @@ 2 2 -106.798801970798905 @@ 2 3 -106.777647134601992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2447 % Double Excitation Contribution : 4.7553 % ||T1||/||T2|| : 4.4754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.883354 | | 1 2 | 2 1 | 22 | | -0.342736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.049589 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.045132 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.068714 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.083995 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060834 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.053986 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.065421 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.046789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195187 Printed all double excitations greater than 0.043613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5189 % Double Excitation Contribution : 4.4811 % ||T1||/||T2|| : 4.6169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.893180 | | 2 1 | 2 4 | 17 | | -0.371815 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.054291 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.069139 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050635 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.051157 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.066736 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.049963 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.048833 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.067468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195468 Printed all double excitations greater than 0.042337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5089 % Double Excitation Contribution : 4.4911 % ||T1||/||T2|| : 4.6115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.297058 | | 1 2 | 2 1 | 22 | | 0.868653 | | 1 2 | 3 1 | 23 | | 0.285945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.049309 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.043357 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.059753 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.082607 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.060734 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.046373 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.062215 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.046855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195457 Printed all double excitations greater than 0.042385 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2528167376 6.8794933823 2 0.3203052786 8.7159500001 3 0.3396675434 9.2428240275 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.868825816768663 @@ 2 2 -106.801337275809061 @@ 2 3 -106.781975010981014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4759 % Double Excitation Contribution (+/-): 0.3701 % / 1.1541 % ||T1||/||T2|| : 8.0381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.884412 | | 1 2 | 2 1 | 22 | | -0.373884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | 0.024896 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.032032 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.041081 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.030225 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.027388 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.027076 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.033012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4717 % Double Excitation Contribution (+/-): 0.4402 % / 1.0881 % ||T1||/||T2|| : 8.0270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.895053 | | 2 1 | 2 4 | 17 | | -0.396726 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.025321 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.026461 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033838 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025111 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.025791 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027835 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033589 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025068 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.034009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5540 % Double Excitation Contribution (+/-): 0.3462 % / 1.0998 % ||T1||/||T2|| : 8.2558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.334204 | | 1 2 | 2 1 | 22 | | 0.858292 | | 1 2 | 3 1 | 23 | | 0.301258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | 0.024413 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.029195 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.038154 | | 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.029679 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.024202 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.031093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024050 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2557021392 6.9580091543 2 0.3228405836 8.7849391588 3 0.3439954198 9.3605915345 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.865940415149154 @@ 3 2 -106.798801970798905 @@ 3 3 -106.777647134602006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2447 % Double Excitation Contribution : 4.7553 % ||T1||/||T2|| : 4.4754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.883354 | | 1 3 | 2 1 | 24 | | -0.342736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.065421 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.046789 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.045132 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.068714 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.083995 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060834 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.049589 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.053986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195187 Printed all double excitations greater than 0.043613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5189 % Double Excitation Contribution : 4.4811 % ||T1||/||T2|| : 4.6169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.893180 | | 3 1 | 2 4 | 17 | | -0.371815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.051157 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.066736 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.049963 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.054291 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.069139 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050635 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.048833 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.067468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195468 Printed all double excitations greater than 0.042337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5089 % Double Excitation Contribution : 4.4911 % ||T1||/||T2|| : 4.6115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.297058 | | 1 3 | 2 1 | 24 | | 0.868653 | | 1 3 | 3 1 | 25 | | 0.285945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.049309 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.046373 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.062215 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.046855 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.043357 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.059753 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.082607 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.060734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195457 Printed all double excitations greater than 0.042385 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2528167376 6.8794933823 2 0.3203052786 8.7159500001 3 0.3396675434 9.2428240275 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.868825816768648 @@ 3 2 -106.801337275809061 @@ 3 3 -106.781975010981014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4759 % Double Excitation Contribution (+/-): 0.3701 % / 1.1541 % ||T1||/||T2|| : 8.0381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.884412 | | 1 3 | 2 1 | 24 | | -0.373884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.033012 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.032032 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.041081 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.030225 | | 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | 0.024896 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.027388 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.027076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4717 % Double Excitation Contribution (+/-): 0.4402 % / 1.0881 % ||T1||/||T2|| : 8.0270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.895053 | | 3 1 | 2 4 | 17 | | -0.396726 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.025791 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033589 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025068 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.025321 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026461 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033838 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025111 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.034009 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5540 % Double Excitation Contribution (+/-): 0.3462 % / 1.0998 % ||T1||/||T2|| : 8.2558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.334204 | | 1 3 | 2 1 | 24 | | 0.858292 | | 1 3 | 3 1 | 25 | | 0.301258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | 0.024413 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.031093 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.029195 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.038154 | | 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.029679 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.024202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024050 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3224055703 8.7731018448 2 0.3238464142 8.8123092009 3 0.4253382085 11.5740414101 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.799236984096183 @@ 4 2 -106.797796140228286 @@ 4 3 -106.696304345915678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2106 % Double Excitation Contribution : 4.7894 % ||T1||/||T2|| : 4.4586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.633713 | | 2 3 | 2 1 | 15 | | -0.255527 | | 3 2 | 1 1 | 9 | | 0.633713 | | 3 2 | 2 1 | 10 | | -0.255527 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.046965 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.059567 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.048154 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.048154 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.046965 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.059567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195152 Printed all double excitations greater than 0.043769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4923 % Double Excitation Contribution : 4.5077 % ||T1||/||T2|| : 4.6027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.634836 | | 2 3 | 2 1 | 15 | | -0.255377 | | 3 2 | 1 1 | 9 | | -0.634837 | | 3 2 | 2 1 | 10 | | 0.255377 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.042732 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.045124 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.058799 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | -0.042732 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047955 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.047955 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.045124 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.058799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2815 % Double Excitation Contribution : 4.7185 % ||T1||/||T2|| : 4.4937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.266733 | | 2 3 | 2 1 | 15 | | 0.630606 | | 3 2 | 1 1 | 9 | | 0.266739 | | 3 2 | 2 1 | 10 | | 0.630620 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.045706 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.048272 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.051570 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.059277 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.045705 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.048271 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.051569 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.059276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195224 Printed all double excitations greater than 0.043444 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3184489330 8.6654362673 2 0.3231777227 8.7941131811 3 0.4222294801 11.4894486067 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.803193621389113 @@ 4 2 -106.798464831671353 @@ 4 3 -106.699413074334856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6145 % Double Excitation Contribution (+/-): 0.2951 % / 1.0904 % ||T1||/||T2|| : 8.4365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.633571 | | 2 3 | 2 1 | 15 | | -0.278752 | | 3 2 | 1 1 | 9 | | 0.633572 | | 3 2 | 2 1 | 10 | | -0.278753 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029265 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5255 % Double Excitation Contribution (+/-): 0.3097 % / 1.1648 % ||T1||/||T2|| : 8.1744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.643427 | | 2 3 | 2 1 | 15 | | 0.261990 | | 3 2 | 1 1 | 9 | | 0.643425 | | 3 2 | 2 1 | 10 | | -0.261990 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.030150 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.030150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5396 % Double Excitation Contribution (+/-): 0.3324 % / 1.1280 % ||T1||/||T2|| : 8.2143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.293768 | | 2 3 | 2 1 | 15 | | 0.628337 | | 3 2 | 1 1 | 9 | | 0.293768 | | 3 2 | 2 1 | 10 | | 0.628335 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028716 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024169 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.1216425543950663 Iter. 1: Coupled cluster CC3 energy : -107.1254010055649957 Iter. 2: Coupled cluster CC3 energy : -107.1249330039434398 Iter. 3: Coupled cluster CC3 energy : -107.1250325987616208 Iter. 4: Coupled cluster CC3 energy : -107.1250659115139001 Iter. 5: Coupled cluster CC3 energy : -107.1250726433991360 Iter. 6: Coupled cluster CC3 energy : -107.1250720959542093 Iter. 7: Coupled cluster CC3 energy : -107.1250719822339761 Iter. 8: Coupled cluster CC3 energy : -107.1250719789694301 CC3 energy converged to within 0.10D-07 is -107.125071978969 Final 2-norm of the CC vector function: 4.06417798D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9094788039 Total RSTAR energy: -107.1216425544 Total CC3 energy: -107.1250719790 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3130 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.339001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2514675583 6.8427803445 2 0.3237123414 8.8086608942 3 0.3384509540 9.2097189450 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.873604420695145 @@ 1 2 -106.801359637612492 @@ 1 3 -106.786621024988321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1094 % Double Excitation Contribution : 8.8906 % ||T1||/||T2|| : 3.2012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.862782 | | 1 1 | 2 4 | 38 | | -0.331571 | | 1 1 | 3 4 | 39 | | 0.198888 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.079455 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069214 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.069308 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.094757 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.100916 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.069308 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.094757 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.100916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190902 Printed all double excitations greater than 0.059634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8129 % Double Excitation Contribution : 7.1871 % ||T1||/||T2|| : 3.5936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.624351 | | 2 2 | 2 1 | 50 | | -0.255158 | | 3 3 | 1 1 | 54 | | -0.624351 | | 3 3 | 2 1 | 55 | | 0.255158 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084496 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.081834 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061021 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061021 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084496 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.081834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192679 Printed all double excitations greater than 0.053617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7217 % Double Excitation Contribution : 8.2783 % ||T1||/||T2|| : 3.3286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.439375 | | 2 2 | 1 1 | 49 | | 0.563793 | | 3 3 | 1 1 | 54 | | 0.563793 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.071468 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.071162 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.081803 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.063274 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.059462 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.063274 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.059462 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.071468 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.071162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.191543 Printed all double excitations greater than 0.057544 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= 0.338451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251467 6.842779 2 0.323712 8.808646 3 0.338451 9.209707 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 -106.786621452849985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1094 % Double Excitation Contribution : 8.8906 % ||T1||/||T2|| : 3.2012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.862782 | | 1 1 | 2 4 | 38 | | -0.331572 | | 1 1 | 3 4 | 39 | | 0.198887 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.079455 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069214 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.069308 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.094757 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.100916 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.069308 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.094757 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.100916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190902 Printed all double excitations greater than 0.059634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8129 % Double Excitation Contribution : 7.1871 % ||T1||/||T2|| : 3.5936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.624351 | | 2 2 | 2 1 | 50 | | -0.255158 | | 3 3 | 1 1 | 54 | | -0.624351 | | 3 3 | 2 1 | 55 | | 0.255158 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084496 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.081834 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061021 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061021 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084496 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.081834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192679 Printed all double excitations greater than 0.053617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7217 % Double Excitation Contribution : 8.2783 % ||T1||/||T2|| : 3.3286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.439374 | | 2 2 | 1 1 | 49 | | 0.563793 | | 3 3 | 1 1 | 54 | | 0.563793 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.071468 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.071162 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.081803 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.063274 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.059462 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.063274 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.059462 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.071468 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.071162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.191543 Printed all double excitations greater than 0.057544 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= 0.323712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251520 6.844211 2 0.323722 8.808916 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.801350277663246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1708 % Double Excitation Contribution : 8.8292 % ||T1||/||T2|| : 3.2134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.863083 | | 1 1 | 2 4 | 38 | | -0.331674 | | 1 1 | 3 4 | 39 | | 0.198932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.079130 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069240 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.068827 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.094254 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.100572 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.068827 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.094254 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.100572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190967 Printed all double excitations greater than 0.059428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8424 % Double Excitation Contribution : 7.1576 % ||T1||/||T2|| : 3.6016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.624474 | | 2 2 | 2 1 | 50 | | -0.255146 | | 3 3 | 1 1 | 54 | | -0.624474 | | 3 3 | 2 1 | 55 | | 0.255146 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084250 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.081692 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.060859 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.060859 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084250 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.081692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.192710 Printed all double excitations greater than 0.053507 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251784 6.851396 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251784 6.851400 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 -106.873287638249039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4382 % Double Excitation Contribution : 8.5618 % ||T1||/||T2|| : 3.2680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.864113 | | 1 1 | 2 4 | 38 | | -0.332868 | | 1 1 | 3 4 | 39 | | 0.198776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.077697 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069343 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.066684 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.091989 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.099004 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.066684 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.091989 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.099004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191247 Printed all double excitations greater than 0.058521 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.318454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2501795184 6.8077309976 2 0.3143912396 8.5550208133 3 0.3206467027 8.7252406221 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.874892460533360 @@ 1 2 -106.810680739357863 @@ 1 3 -106.804425276295959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3776 % Double Excitation Contribution (+/-): 1.3242 % / 2.2982 % ||T1||/||T2|| : 5.1581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.880684 | | 1 1 | 2 4 | 38 | | -0.349965 | | 1 1 | 3 4 | 39 | | 0.201668 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.038576 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043460 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048217 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.044754 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051339 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043460 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048217 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.044754 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196344 Printed all double excitations greater than 0.038065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8031 % Double Excitation Contribution (+/-): 1.0149 % / 1.1820 % ||T1||/||T2|| : 6.6722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.614499 | | 2 2 | 2 1 | 50 | | -0.297380 | | 3 3 | 1 1 | 54 | | 0.614499 | | 3 3 | 2 1 | 55 | | -0.297380 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033982 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.039743 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034312 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.030247 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034312 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.030247 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6096 % Double Excitation Contribution (+/-): 0.5333 % / 1.8570 % ||T1||/||T2|| : 6.3902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | -0.630434 | | 2 2 | 2 1 | 50 | | 0.277220 | | 3 3 | 1 1 | 54 | | 0.630434 | | 3 3 | 2 1 | 55 | | -0.277220 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035801 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.044041 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.037960 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.034864 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.037960 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.034864 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.035801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030922 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= 0.320647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250165 6.807339 2 0.314406 8.555421 3 0.320662 8.725648 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 -106.804410287382964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3734 % Double Excitation Contribution (+/-): 1.3260 % / 2.3006 % ||T1||/||T2|| : 5.1550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.880666 | | 1 1 | 2 4 | 38 | | -0.349962 | | 1 1 | 3 4 | 39 | | 0.201648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.038604 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043497 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048254 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.044778 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051364 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043497 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048254 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.044778 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196340 Printed all double excitations greater than 0.038087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8031 % Double Excitation Contribution (+/-): 1.0149 % / 1.1820 % ||T1||/||T2|| : 6.6722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.614500 | | 2 2 | 2 1 | 50 | | -0.297381 | | 3 3 | 1 1 | 54 | | 0.614500 | | 3 3 | 2 1 | 55 | | -0.297381 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033982 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.039743 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034312 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.030247 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034312 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.030247 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6096 % Double Excitation Contribution (+/-): 0.5333 % / 1.8570 % ||T1||/||T2|| : 6.3902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | -0.630434 | | 2 2 | 2 1 | 50 | | 0.277220 | | 3 3 | 1 1 | 54 | | 0.630434 | | 3 3 | 2 1 | 55 | | -0.277220 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035801 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.044041 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.037960 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.034864 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.037960 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.034864 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.035801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030922 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= 0.314406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250205 6.808417 2 0.314392 8.555030 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 -106.810680399546882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3849 % Double Excitation Contribution (+/-): 1.3214 % / 2.2937 % ||T1||/||T2|| : 5.1635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.880742 | | 1 1 | 2 4 | 38 | | -0.349947 | | 1 1 | 3 4 | 39 | | 0.201642 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.038523 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043403 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048153 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.044712 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051294 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043403 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048153 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.044712 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196352 Printed all double excitations greater than 0.038027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8058 % Double Excitation Contribution (+/-): 1.0134 % / 1.1807 % ||T1||/||T2|| : 6.6765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.614516 | | 2 2 | 2 1 | 50 | | -0.297369 | | 3 3 | 1 1 | 54 | | 0.614516 | | 3 3 | 2 1 | 55 | | -0.297369 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033960 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.039693 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034279 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.030229 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034279 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.030229 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197794 Printed all double excitations greater than 0.029625 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250406 6.813885 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250408 6.813942 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 -106.874664199533768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5035 % Double Excitation Contribution (+/-): 1.2680 % / 2.2286 % ||T1||/||T2|| : 5.2535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.881055 | | 1 1 | 2 4 | 38 | | -0.350743 | | 1 1 | 3 4 | 39 | | 0.201356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.037873 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.042266 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.047109 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043948 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.050558 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.042266 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.047109 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043948 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.050558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196472 Printed all double excitations greater than 0.037398 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.343995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2554890480 6.9522106469 2 0.3218938850 8.7591781805 3 0.3460871066 9.4175092270 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.869582930957890 @@ 2 2 -106.803178093934662 @@ 2 3 -106.778984872397558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6180 % Double Excitation Contribution : 8.3820 % ||T1||/||T2|| : 3.3061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.866787 | | 1 2 | 2 1 | 22 | | -0.332133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.064123 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.071795 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.101077 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.110868 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059850 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.064558 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.089125 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.093944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.191435 Printed all double excitations greater than 0.057903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7672 % Double Excitation Contribution : 8.2328 % ||T1||/||T2|| : 3.3386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.875395 | | 2 1 | 2 4 | 17 | | -0.365193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070841 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.091004 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.100062 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.066534 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.088452 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097929 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.073995 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191590 Printed all double excitations greater than 0.057386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4442 % Double Excitation Contribution : 7.5558 % ||T1||/||T2|| : 3.4978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.287006 | | 1 2 | 2 1 | 22 | | 0.856586 | | 1 2 | 3 1 | 23 | | 0.278060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.067200 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.087174 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.106161 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.060324 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.058639 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.075158 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.086270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192296 Printed all double excitations greater than 0.054975 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= 0.346087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255485 6.952105 2 0.321887 8.759002 3 0.346085 9.417463 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.778986553701387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6116 % Double Excitation Contribution : 8.3884 % ||T1||/||T2|| : 3.3047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.866758 | | 1 2 | 2 1 | 22 | | -0.332112 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.064159 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.071841 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.101126 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.110903 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059853 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.064605 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.089174 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.093978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.191428 Printed all double excitations greater than 0.057925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7607 % Double Excitation Contribution : 8.2393 % ||T1||/||T2|| : 3.3372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.875357 | | 2 1 | 2 4 | 17 | | -0.365194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070890 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.091056 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.100099 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.066584 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.088504 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097967 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.074035 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191584 Printed all double excitations greater than 0.057408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4392 % Double Excitation Contribution : 7.5608 % ||T1||/||T2|| : 3.4966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.286985 | | 1 2 | 2 1 | 22 | | 0.856568 | | 1 2 | 3 1 | 23 | | 0.278050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.067237 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.087210 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.106190 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.060327 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.058677 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.075197 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.086300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192291 Printed all double excitations greater than 0.054994 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= 0.321887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255525 6.953192 2 0.321940 8.760444 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.803131585190130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6837 % Double Excitation Contribution : 8.3163 % ||T1||/||T2|| : 3.3203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.867118 | | 1 2 | 2 1 | 22 | | -0.332226 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.063735 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.071327 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.100579 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.110510 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059898 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.064010 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.088549 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.093552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.191503 Printed all double excitations greater than 0.057676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8357 % Double Excitation Contribution : 8.1643 % ||T1||/||T2|| : 3.3539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.875755 | | 2 1 | 2 4 | 17 | | -0.365252 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070305 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.090399 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099646 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.065944 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.087823 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097503 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.073618 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191662 Printed all double excitations greater than 0.057147 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255641 6.956351 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255641 6.956351 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 -106.869430784858963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8671 % Double Excitation Contribution : 8.1329 % ||T1||/||T2|| : 3.3609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.867957 | | 1 2 | 2 1 | 22 | | -0.332705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.062684 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.070026 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.099191 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.109514 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060003 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.062424 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.086877 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.092398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.191695 Printed all double excitations greater than 0.057037 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.339668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2536619163 6.9024918630 2 0.3200258895 8.7083474370 3 0.3422116076 9.3120515367 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.871410062702353 @@ 2 2 -106.805046089446222 @@ 2 3 -106.782860371326038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0903 % Double Excitation Contribution (+/-): 0.8147 % / 2.0950 % ||T1||/||T2|| : 5.7765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.881423 | | 1 2 | 2 1 | 22 | | -0.362396 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.034443 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048849 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.055192 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040423 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045481 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.041774 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.047795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9504 % Double Excitation Contribution (+/-): 0.9929 % / 2.0567 % ||T1||/||T2|| : 5.6384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.889648 | | 2 1 | 2 4 | 17 | | -0.391751 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044099 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041736 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049806 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041362 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044840 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043621 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049704 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.037496 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.035136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4068 % Double Excitation Contribution (+/-): 0.6994 % / 1.8938 % ||T1||/||T2|| : 6.1288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.319385 | | 1 2 | 2 1 | 22 | | 0.858917 | | 1 2 | 3 1 | 23 | | 0.294985 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.043102 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050003 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.033402 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.037490 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035933 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.043552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032207 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= 0.342212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253653 6.902245 2 0.320018 8.708123 3 0.342210 9.312003 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.782862171521629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0872 % Double Excitation Contribution (+/-): 0.8155 % / 2.0973 % ||T1||/||T2|| : 5.7733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.881423 | | 1 2 | 2 1 | 22 | | -0.362351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.034479 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048880 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.055213 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040452 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045519 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.041789 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.047819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9471 % Double Excitation Contribution (+/-): 0.9941 % / 2.0588 % ||T1||/||T2|| : 5.6352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.889623 | | 2 1 | 2 4 | 17 | | -0.391760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044134 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041760 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049832 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041396 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044874 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043644 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049729 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.037522 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.035139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4045 % Double Excitation Contribution (+/-): 0.7002 % / 1.8953 % ||T1||/||T2|| : 6.1260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.319354 | | 1 2 | 2 1 | 22 | | 0.858915 | | 1 2 | 3 1 | 23 | | 0.294975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.043126 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050018 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.033426 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.037515 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035951 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.043567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032221 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= 0.320018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253678 6.902941 2 0.320055 8.709142 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.805016900651495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1140 % Double Excitation Contribution (+/-): 0.8062 % / 2.0798 % ||T1||/||T2|| : 5.8009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.881542 | | 1 2 | 2 1 | 22 | | -0.362412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.034230 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048612 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.055024 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040134 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045218 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.041575 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.047612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9763 % Double Excitation Contribution (+/-): 0.9831 % / 2.0405 % ||T1||/||T2|| : 5.6632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.889799 | | 2 1 | 2 4 | 17 | | -0.391740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.043823 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041538 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049615 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041065 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044556 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043421 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049506 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.037313 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.035143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034777 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253756 6.905055 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.871315883430228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1896 % Double Excitation Contribution (+/-): 0.7794 % / 2.0309 % ||T1||/||T2|| : 5.8807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.881726 | | 1 2 | 2 1 | 22 | | -0.362924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.033539 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.047853 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.054479 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.039198 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.044375 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.040930 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.047017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.197170 Printed all double excitations greater than 0.033528 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.343995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2554890480 6.9522106469 2 0.3218938850 8.7591781805 3 0.3460871066 9.4175092270 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.869582930957890 @@ 3 2 -106.803178093934662 @@ 3 3 -106.778984872397544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6180 % Double Excitation Contribution : 8.3820 % ||T1||/||T2|| : 3.3061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.866787 | | 1 3 | 2 1 | 24 | | -0.332133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.093944 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.071795 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.101077 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.110868 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059850 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.064123 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.064558 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.089125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.191435 Printed all double excitations greater than 0.057903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7672 % Double Excitation Contribution : 8.2328 % ||T1||/||T2|| : 3.3386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.875395 | | 3 1 | 2 4 | 17 | | -0.365193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.066534 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.088452 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097929 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070841 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.091004 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.100062 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.073995 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191590 Printed all double excitations greater than 0.057386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4442 % Double Excitation Contribution : 7.5558 % ||T1||/||T2|| : 3.4978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.287006 | | 1 3 | 2 1 | 24 | | 0.856586 | | 1 3 | 3 1 | 25 | | 0.278060 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.058639 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.075158 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.086270 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.067200 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.087174 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.106161 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.060324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192296 Printed all double excitations greater than 0.054975 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= 0.346087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255485 6.952105 2 0.321887 8.759002 3 0.346085 9.417463 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.778986553701387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6116 % Double Excitation Contribution : 8.3884 % ||T1||/||T2|| : 3.3047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.866758 | | 1 3 | 2 1 | 24 | | -0.332112 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.093978 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.071841 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.101126 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.110903 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059853 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.064159 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.064605 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.089174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.191428 Printed all double excitations greater than 0.057925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7607 % Double Excitation Contribution : 8.2393 % ||T1||/||T2|| : 3.3372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.875357 | | 3 1 | 2 4 | 17 | | -0.365194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.066584 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.088504 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097967 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070890 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.091056 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.100099 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.074035 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191584 Printed all double excitations greater than 0.057408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4392 % Double Excitation Contribution : 7.5608 % ||T1||/||T2|| : 3.4966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.286985 | | 1 3 | 2 1 | 24 | | 0.856568 | | 1 3 | 3 1 | 25 | | 0.278050 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.058677 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.075197 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.086300 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.067237 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.087210 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.106190 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.060327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192291 Printed all double excitations greater than 0.054994 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= 0.321887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255525 6.953192 2 0.321940 8.760444 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.803131585190130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6837 % Double Excitation Contribution : 8.3163 % ||T1||/||T2|| : 3.3203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.867118 | | 1 3 | 2 1 | 24 | | -0.332226 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.093552 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.071327 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.100579 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.110510 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059898 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.063735 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.064010 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.088549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.191503 Printed all double excitations greater than 0.057676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8357 % Double Excitation Contribution : 8.1643 % ||T1||/||T2|| : 3.3539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.875755 | | 3 1 | 2 4 | 17 | | -0.365252 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.065944 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.087823 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097503 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070305 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.090399 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099646 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.073618 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191662 Printed all double excitations greater than 0.057147 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255641 6.956351 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255641 6.956351 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 -106.869430784858963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8671 % Double Excitation Contribution : 8.1329 % ||T1||/||T2|| : 3.3609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.867957 | | 1 3 | 2 1 | 24 | | -0.332705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.092398 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.070026 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.099191 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.109514 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060003 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.062684 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.062424 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.086877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.191695 Printed all double excitations greater than 0.057037 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.339668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2536619163 6.9024918630 2 0.3200258895 8.7083474370 3 0.3422116076 9.3120515367 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.871410062702338 @@ 3 2 -106.805046089446222 @@ 3 3 -106.782860371326038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0903 % Double Excitation Contribution (+/-): 0.8147 % / 2.0950 % ||T1||/||T2|| : 5.7765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.881423 | | 1 3 | 2 1 | 24 | | -0.362396 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.047795 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.034443 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048849 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.055192 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045481 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040423 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.041774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9504 % Double Excitation Contribution (+/-): 0.9929 % / 2.0567 % ||T1||/||T2|| : 5.6384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.889648 | | 3 1 | 2 4 | 17 | | -0.391751 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044840 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049704 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044099 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041736 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049806 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.037496 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.035136 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041362 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4068 % Double Excitation Contribution (+/-): 0.6994 % / 1.8938 % ||T1||/||T2|| : 6.1288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.319385 | | 1 3 | 2 1 | 24 | | 0.858917 | | 1 3 | 3 1 | 25 | | 0.294985 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.037490 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.043552 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.043102 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050003 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.033402 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032207 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= 0.342212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253653 6.902245 2 0.320018 8.708123 3 0.342210 9.312003 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.782862171521629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0872 % Double Excitation Contribution (+/-): 0.8155 % / 2.0973 % ||T1||/||T2|| : 5.7733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.881423 | | 1 3 | 2 1 | 24 | | -0.362351 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.047819 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.034479 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048880 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.055213 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045519 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040452 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.041789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9471 % Double Excitation Contribution (+/-): 0.9941 % / 2.0588 % ||T1||/||T2|| : 5.6352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.889623 | | 3 1 | 2 4 | 17 | | -0.391760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044874 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049729 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044134 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041760 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049832 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.037522 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.035139 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041396 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4045 % Double Excitation Contribution (+/-): 0.7002 % / 1.8953 % ||T1||/||T2|| : 6.1260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.319354 | | 1 3 | 2 1 | 24 | | 0.858915 | | 1 3 | 3 1 | 25 | | 0.294975 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.037515 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.043567 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.043126 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050018 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.033426 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032221 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= 0.320018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253678 6.902941 2 0.320055 8.709142 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.805016900651495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1140 % Double Excitation Contribution (+/-): 0.8062 % / 2.0798 % ||T1||/||T2|| : 5.8009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.881542 | | 1 3 | 2 1 | 24 | | -0.362412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.047612 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.034230 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048612 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.055024 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045218 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040134 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.041575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9763 % Double Excitation Contribution (+/-): 0.9831 % / 2.0405 % ||T1||/||T2|| : 5.6632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.889799 | | 3 1 | 2 4 | 17 | | -0.391740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044556 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049506 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.043823 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041538 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049615 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.037313 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.035143 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041065 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034777 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253756 6.905055 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.871315883430213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1896 % Double Excitation Contribution (+/-): 0.7794 % / 2.0309 % ||T1||/||T2|| : 5.8807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.881726 | | 1 3 | 2 1 | 24 | | -0.362924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.047017 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.033539 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.047853 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.054479 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.044375 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.039198 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.040930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.197170 Printed all double excitations greater than 0.033528 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.425338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3236470934 8.8068854068 2 0.3252561190 8.8506692220 3 0.4262431826 11.5986670091 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.801424885574576 @@ 4 2 -106.799815859924749 @@ 4 3 -106.698828796349915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0144 % Double Excitation Contribution : 7.9856 % ||T1||/||T2|| : 3.3945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.621641 | | 2 3 | 2 1 | 15 | | -0.254092 | | 3 2 | 1 1 | 9 | | 0.621641 | | 3 2 | 2 1 | 10 | | -0.254092 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068114 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077304 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.061882 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066933 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061882 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066933 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.068114 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.191848 Printed all double excitations greater than 0.056518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2538 % Double Excitation Contribution : 7.7462 % ||T1||/||T2|| : 3.4510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.623117 | | 2 3 | 2 1 | 15 | | -0.252902 | | 3 2 | 1 1 | 9 | | -0.623117 | | 3 2 | 2 1 | 10 | | 0.252902 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067053 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.076804 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.061983 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067035 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.061983 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.067035 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067053 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192098 Printed all double excitations greater than 0.055664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1860 % Double Excitation Contribution : 7.8140 % ||T1||/||T2|| : 3.4348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.261496 | | 2 3 | 2 1 | 15 | | 0.620480 | | 3 2 | 1 1 | 9 | | 0.261499 | | 3 2 | 2 1 | 10 | | 0.620488 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.065486 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.064876 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.069493 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.075035 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.065485 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.064875 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.069492 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.075034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192027 Printed all double excitations greater than 0.055907 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= 0.426243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323647 8.806874 2 0.325255 8.850627 3 0.426243 11.598671 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 -106.698828648111927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0144 % Double Excitation Contribution : 7.9856 % ||T1||/||T2|| : 3.3945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.621641 | | 2 3 | 2 1 | 15 | | -0.254093 | | 3 2 | 1 1 | 9 | | 0.621641 | | 3 2 | 2 1 | 10 | | -0.254093 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068113 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077304 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.061882 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066933 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061882 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066933 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.068113 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.191848 Printed all double excitations greater than 0.056518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2514 % Double Excitation Contribution : 7.7486 % ||T1||/||T2|| : 3.4504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.623108 | | 2 3 | 2 1 | 15 | | -0.252899 | | 3 2 | 1 1 | 9 | | -0.623108 | | 3 2 | 2 1 | 10 | | 0.252899 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067069 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.076813 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.061996 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067044 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.061996 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.067044 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067069 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192095 Printed all double excitations greater than 0.055673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1860 % Double Excitation Contribution : 7.8140 % ||T1||/||T2|| : 3.4348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.261499 | | 2 3 | 2 1 | 15 | | 0.620479 | | 3 2 | 1 1 | 9 | | 0.261502 | | 3 2 | 2 1 | 10 | | 0.620486 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.065486 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.064876 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.069493 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.075035 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.065485 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.064875 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.069492 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.075034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192027 Printed all double excitations greater than 0.055907 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= 0.325255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323723 8.808948 2 0.325316 8.852290 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.799756299063162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2493 % Double Excitation Contribution : 7.7507 % ||T1||/||T2|| : 3.4499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.622525 | | 2 3 | 2 1 | 15 | | -0.254214 | | 3 2 | 1 1 | 9 | | 0.622525 | | 3 2 | 2 1 | 10 | | -0.254214 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066704 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076306 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060290 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065830 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060290 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.065830 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.066704 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.192093 Printed all double excitations greater than 0.055680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4954 % Double Excitation Contribution : 7.5046 % ||T1||/||T2|| : 3.5107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.623956 | | 2 3 | 2 1 | 15 | | -0.253158 | | 3 2 | 1 1 | 9 | | -0.623956 | | 3 2 | 2 1 | 10 | | 0.253158 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.065585 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.075789 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060356 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065909 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.060356 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.065909 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.065585 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192349 Printed all double excitations greater than 0.054789 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323723 8.808940 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.801349375289206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2523 % Double Excitation Contribution : 7.7477 % ||T1||/||T2|| : 3.4507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.622529 | | 2 3 | 2 1 | 15 | | -0.254232 | | 3 2 | 1 1 | 9 | | 0.622529 | | 3 2 | 2 1 | 10 | | -0.254232 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066683 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076292 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060273 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065816 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060273 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.065816 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.066683 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.192096 Printed all double excitations greater than 0.055669 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.422229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3206313353 8.7248224553 2 0.3247707907 8.8374627670 3 0.4236747882 11.5287774428 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.804440643644114 @@ 4 2 -106.800301188228616 @@ 4 3 -106.701397190733402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5207 % Double Excitation Contribution (+/-): 0.5551 % / 1.9242 % ||T1||/||T2|| : 6.2717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.630210 | | 2 3 | 2 1 | 15 | | -0.276978 | | 3 2 | 1 1 | 9 | | 0.630210 | | 3 2 | 2 1 | 10 | | -0.276978 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033735 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038721 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033124 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033124 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033735 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.031491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3894 % Double Excitation Contribution (+/-): 0.5907 % / 2.0200 % ||T1||/||T2|| : 6.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.639060 | | 2 3 | 2 1 | 15 | | 0.261901 | | 3 2 | 1 1 | 9 | | 0.639060 | | 3 2 | 2 1 | 10 | | -0.261901 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034981 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039744 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.033744 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033744 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034981 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3557 % Double Excitation Contribution (+/-): 0.6895 % / 1.9548 % ||T1||/||T2|| : 6.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.286645 | | 2 3 | 2 1 | 15 | | 0.626882 | | 3 2 | 1 1 | 9 | | 0.286645 | | 3 2 | 2 1 | 10 | | 0.626881 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.032870 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.037109 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.032870 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.037109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197338 Printed all double excitations greater than 0.032523 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= 0.423675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320642 8.725116 2 0.324782 8.837757 3 0.423686 11.529070 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 -106.701386445348518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5207 % Double Excitation Contribution (+/-): 0.5551 % / 1.9242 % ||T1||/||T2|| : 6.2717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.630205 | | 2 3 | 2 1 | 15 | | -0.276991 | | 3 2 | 1 1 | 9 | | 0.630205 | | 3 2 | 2 1 | 10 | | -0.276991 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033735 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038721 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033124 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033124 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033735 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.031491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3894 % Double Excitation Contribution (+/-): 0.5907 % / 2.0200 % ||T1||/||T2|| : 6.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.639060 | | 2 3 | 2 1 | 15 | | 0.261901 | | 3 2 | 1 1 | 9 | | 0.639060 | | 3 2 | 2 1 | 10 | | -0.261901 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034981 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039744 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.033744 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033744 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034981 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3557 % Double Excitation Contribution (+/-): 0.6895 % / 1.9548 % ||T1||/||T2|| : 6.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.286661 | | 2 3 | 2 1 | 15 | | 0.626875 | | 3 2 | 1 1 | 9 | | 0.286661 | | 3 2 | 2 1 | 10 | | 0.626874 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.032871 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.037109 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.032871 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.037109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197338 Printed all double excitations greater than 0.032523 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= 0.324782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320651 8.725346 2 0.324817 8.838708 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 -106.800255444717550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6047 % Double Excitation Contribution (+/-): 0.5346 % / 1.8607 % ||T1||/||T2|| : 6.3834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.630480 | | 2 3 | 2 1 | 15 | | -0.277078 | | 3 2 | 1 1 | 9 | | 0.630480 | | 3 2 | 2 1 | 10 | | -0.277078 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032987 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038193 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032545 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032545 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032987 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197590 Printed all double excitations greater than 0.030954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4754 % Double Excitation Contribution (+/-): 0.5685 % / 1.9561 % ||T1||/||T2|| : 6.2137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.639429 | | 2 3 | 2 1 | 15 | | 0.261828 | | 3 2 | 1 1 | 9 | | 0.639429 | | 3 2 | 2 1 | 10 | | -0.261828 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034236 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039210 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.033169 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033169 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034236 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197459 Printed all double excitations greater than 0.031778 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320648 8.725264 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.804424429046378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6076 % Double Excitation Contribution (+/-): 0.5338 % / 1.8586 % ||T1||/||T2|| : 6.3874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.630493 | | 2 3 | 2 1 | 15 | | -0.277080 | | 3 2 | 1 1 | 9 | | 0.630493 | | 3 2 | 2 1 | 10 | | -0.277080 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032953 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038171 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032526 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032526 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032953 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197593 Printed all double excitations greater than 0.030935 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9094788039 Total MP2 energy: -107.1216691322 Total CC2 energy: -107.1253273189 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2147578 | 5.84386 | 47133.897 | 92.38 | | ^1A1 | 2 | 0.2965385 | 8.06922 | 65082.680 | 93.36 | | ^1A1 | 3 | 0.3039309 | 8.27038 | 66705.120 | 92.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2139684 | 5.82238 | 46960.628 | 96.90 | | ^3A1 | 2 | 0.2895170 | 7.87816 | 63541.647 | 97.78 | | ^3A1 | 3 | 0.2944813 | 8.01324 | 64631.173 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2259844 | 6.14935 | 49597.848 | 92.54 | | ^1B1 | 2 | 0.2867877 | 7.80389 | 62942.616 | 92.55 | | ^1B1 | 3 | 0.3167324 | 8.61873 | 69514.728 | 93.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2253172 | 6.13119 | 49451.410 | 97.37 | | ^3B1 | 2 | 0.2855460 | 7.77010 | 62670.098 | 97.11 | | ^3B1 | 3 | 0.3133558 | 8.52685 | 68773.657 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2259844 | 6.14935 | 49597.848 | 92.54 | | ^1B2 | 2 | 0.2867877 | 7.80389 | 62942.616 | 92.55 | | ^1B2 | 3 | 0.3167324 | 8.61873 | 69514.728 | 93.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2253172 | 6.13119 | 49451.410 | 97.37 | | ^3B2 | 2 | 0.2855460 | 7.77010 | 62670.098 | 97.11 | | ^3B2 | 3 | 0.3133558 | 8.52685 | 68773.657 | 97.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2965393 | 8.06925 | 65082.864 | 92.77 | | ^1A2 | 2 | 0.2980169 | 8.10945 | 65407.150 | 93.08 | | ^1A2 | 3 | 0.3999275 | 10.88258 | 87773.930 | 93.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2944816 | 8.01325 | 64631.238 | 97.62 | | ^3A2 | 2 | 0.2974674 | 8.09450 | 65286.540 | 97.47 | | ^3A2 | 3 | 0.3973675 | 10.81292 | 87212.077 | 97.59 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9105694815 2 ^1A1 -106.8287888086 3 ^1A1 -106.8213964272 1 ^3A1 -106.9113589522 2 ^3A1 -106.8358102721 3 ^3A1 -106.8308460222 1 ^1B1 -106.8993428953 2 ^1B1 -106.8385396569 3 ^1B1 -106.8085949085 1 ^3B1 -106.9000101123 2 ^3B1 -106.8397813412 3 ^3B1 -106.8119714789 1 ^1B2 -106.8993428953 2 ^1B2 -106.8385396569 3 ^1B2 -106.8085949085 1 ^3B2 -106.9000101123 2 ^3B2 -106.8397813412 3 ^3B2 -106.8119714789 1 ^1A2 -106.8287879695 2 ^1A2 -106.8273104143 3 ^1A2 -106.7253998615 1 ^3A2 -106.8308457296 2 ^3A2 -106.8278599540 3 ^3A2 -106.7279598535 Total SCF energy: -106.9094788039 Total RSTAR energy: -107.1253273189 Total CCSD energy: -107.1216425544 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2544615 | 6.92425 | 55847.834 | 95.48 | | ^1A1 | 2 | 0.3224055 | 8.77310 | 70759.825 | 95.52 | | ^1A1 | 3 | 0.3390014 | 9.22470 | 74402.210 | 95.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2526657 | 6.87538 | 55453.706 | 98.36 | | ^3A1 | 2 | 0.3112910 | 8.47066 | 68320.485 | 98.73 | | ^3A1 | 3 | 0.3184537 | 8.66557 | 69892.511 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2557021 | 6.95801 | 56120.132 | 95.24 | | ^1B1 | 2 | 0.3228406 | 8.78494 | 70855.317 | 95.52 | | ^1B1 | 3 | 0.3439954 | 9.36059 | 75498.267 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2528167 | 6.87949 | 55486.860 | 98.48 | | ^3B1 | 2 | 0.3203053 | 8.71595 | 70298.882 | 98.47 | | ^3B1 | 3 | 0.3396675 | 9.24282 | 74548.408 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2557021 | 6.95801 | 56120.132 | 95.24 | | ^1B2 | 2 | 0.3228406 | 8.78494 | 70855.317 | 95.52 | | ^1B2 | 3 | 0.3439954 | 9.36059 | 75498.267 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2528167 | 6.87949 | 55486.860 | 98.48 | | ^3B2 | 2 | 0.3203053 | 8.71595 | 70298.882 | 98.47 | | ^3B2 | 3 | 0.3396675 | 9.24282 | 74548.408 | 98.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3224056 | 8.77310 | 70759.843 | 95.21 | | ^1A2 | 2 | 0.3238464 | 8.81231 | 71076.072 | 95.49 | | ^1A2 | 3 | 0.4253382 | 11.57404 | 93350.946 | 95.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3184489 | 8.66544 | 69891.462 | 98.61 | | ^3A2 | 2 | 0.3231777 | 8.79411 | 70929.311 | 98.53 | | ^3A2 | 3 | 0.4222295 | 11.48945 | 92668.659 | 98.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8671810965 2 ^1A1 -106.7992370672 3 ^1A1 -106.7826411412 1 ^3A1 -106.8689768770 2 ^3A1 -106.8103515193 3 ^3A1 -106.8031888407 1 ^1B1 -106.8659404151 2 ^1B1 -106.7988019708 3 ^1B1 -106.7776471346 1 ^3B1 -106.8688258168 2 ^3B1 -106.8013372758 3 ^3B1 -106.7819750110 1 ^1B2 -106.8659404151 2 ^1B2 -106.7988019708 3 ^1B2 -106.7776471346 1 ^3B2 -106.8688258168 2 ^3B2 -106.8013372758 3 ^3B2 -106.7819750110 1 ^1A2 -106.7992369841 2 ^1A2 -106.7977961402 3 ^1A2 -106.6963043459 1 ^3A2 -106.8031936214 2 ^3A2 -106.7984648317 3 ^3A2 -106.6994130743 Total SCF energy: -106.9094788039 Total RSTAR energy: -107.1216425544 Total CC3 energy: -107.1250719790 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2517843 | 6.85140 | 55260.275 | 91.44 | | ^1A1 | 2 | 0.3237217 | 8.80892 | 71048.700 | 92.84 | | ^1A1 | 3 | 0.3384505 | 9.20971 | 74281.304 | 91.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2504078 | 6.81394 | 54958.155 | 96.50 | | ^3A1 | 2 | 0.3143916 | 8.55503 | 69000.975 | 97.81 | | ^3A1 | 3 | 0.3206617 | 8.72565 | 70377.106 | 97.61 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2556412 | 6.95635 | 56106.756 | 91.87 | | ^1B1 | 2 | 0.3219404 | 8.76044 | 70657.749 | 91.84 | | ^1B1 | 3 | 0.3460854 | 9.41746 | 75956.970 | 92.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2537561 | 6.90505 | 55693.025 | 97.19 | | ^3B1 | 2 | 0.3200551 | 8.70914 | 70243.970 | 96.98 | | ^3B1 | 3 | 0.3422098 | 9.31200 | 75106.371 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2556412 | 6.95635 | 56106.756 | 91.87 | | ^1B2 | 2 | 0.3219404 | 8.76044 | 70657.749 | 91.84 | | ^1B2 | 3 | 0.3460854 | 9.41746 | 75956.970 | 92.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2537561 | 6.90505 | 55693.025 | 97.19 | | ^3B2 | 2 | 0.3200551 | 8.70914 | 70243.970 | 96.98 | | ^3B2 | 3 | 0.3422098 | 9.31200 | 75106.371 | 97.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3237226 | 8.80894 | 71048.898 | 92.25 | | ^1A2 | 2 | 0.3253157 | 8.85229 | 71398.538 | 92.50 | | ^1A2 | 3 | 0.4262433 | 11.59867 | 93549.597 | 92.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3206475 | 8.72526 | 70374.002 | 97.61 | | ^3A2 | 2 | 0.3248165 | 8.83871 | 71288.988 | 97.48 | | ^3A2 | 3 | 0.4236855 | 11.52907 | 92988.225 | 97.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8732876382 2 ^1A1 -106.8013502777 3 ^1A1 -106.7866214528 1 ^3A1 -106.8746641995 2 ^3A1 -106.8106803995 3 ^3A1 -106.8044102874 1 ^1B1 -106.8694307849 2 ^1B1 -106.8031315852 3 ^1B1 -106.7789865537 1 ^3B1 -106.8713158834 2 ^3B1 -106.8050169007 3 ^3B1 -106.7828621715 1 ^1B2 -106.8694307849 2 ^1B2 -106.8031315852 3 ^1B2 -106.7789865537 1 ^3B2 -106.8713158834 2 ^3B2 -106.8050169007 3 ^3B2 -106.7828621715 1 ^1A2 -106.8013493753 2 ^1A2 -106.7997562991 3 ^1A2 -106.6988286481 1 ^3A2 -106.8044244290 2 ^3A2 -106.8002554447 3 ^3A2 -106.7013864453 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1004.462 138.689 Date and time (Linux) : Wed Oct 9 16:43:21 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 45 seconds Total wall time used in DALTON: 2 minutes 19 seconds Date and time (Linux) : Wed Oct 9 16:43:21 2019 Host name : nazare079.cluster