************************************************************************ *************** 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 17:22:21 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 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-pVTZ 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=1.0 Atoms=1 H 0.00000000 0.0000000000 1.900 ******************************************************************* *********** 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-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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 ---------------------------- 3 : 0.00000000 0.00000000 -0.23864757 Isotope 1 1 : 0.00000000 0.00000000 1.66135243 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 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- 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 -0.2386475661 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.6613524339 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.890846 0.000000 1.000000 0.000000 IC 0.890846 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 567302.15 MHz ( 18.923163 cm-1) @ Nuclear repulsion energy : 1.578947368421 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 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 0.94540974 2.40299171 8.01551754 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.31 seconds Total CPU time used in HERMIT: 0.33 seconds Total wall time used in HERMIT: 0.09 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: 4 1 1 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 -2.520012 -0.556603 -0.160768 -0.066617 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:22:22 2019 Host name : nazare064.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ 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 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 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 4 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 ) CPU time used in FORMSUP is 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.85583497389 7.81D-01 -7.86D+00 2 0 0 0 Virial theorem: -V/T = 1.912913 @ MULPOP Li 0.57; H -0.57; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.88610126049 1.56D-01 -3.03D-02 2 0 0 0 Virial theorem: -V/T = 1.939812 @ MULPOP Li 0.11; H -0.11; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.88946726677 4.07D-02 -3.37D-03 2 0 0 0 Virial theorem: -V/T = 1.943175 @ MULPOP Li -0.01; H 0.01; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.89002001119 1.19D-02 -5.53D-04 2 0 0 0 Virial theorem: -V/T = 1.943924 @ MULPOP Li -0.02; H 0.02; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.89010157242 2.55D-03 -8.16D-05 2 0 0 0 Virial theorem: -V/T = 1.944114 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 6 -7.89010597611 3.81D-04 -4.40D-06 2 0 0 0 Virial theorem: -V/T = 1.944161 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 7 -7.89010605419 3.00D-05 -7.81D-08 2 0 0 0 Virial theorem: -V/T = 1.944171 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 8 -7.89010605447 3.18D-06 -2.75D-10 2 0 0 0 Virial theorem: -V/T = 1.944171 @ MULPOP Li -0.02; H 0.02; ----------------------------------------------------------------------------- @ 9 -7.89010605447 5.08D-07 -3.38D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.890106054469 5.08D-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 : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.42696702 -0.32162688 0.00662706 0.06541364 0.10879755 0.20832780 0.23567953 0.25359291 0.38693302 0.52864584 0.64145562 0.73625802 0.78744745 0.78814390 1.04586944 1.33739306 1.50877669 1.95791715 2.79070775 3.76801733 4.34379048 4.77486256 2 B1 0.03717031 0.12830562 0.23833117 0.37702117 0.72351475 0.73354974 0.76803894 0.95393572 1.63198744 3.76516964 4.66052263 3 B2 0.03717031 0.12830562 0.23833117 0.37702117 0.72351475 0.73354974 0.76803894 0.95393572 1.63198744 3.76516964 4.66052263 4 A2 0.23567953 0.73625802 0.78744745 3.76801733 E(LUMO) : 0.00662706 au (symmetry 1) - E(HOMO) : -0.32162688 au (symmetry 1) ------------------------------------------ gap : 0.32825394 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.193 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.890106054469 @ Nuclear repulsion: 1.578947368421 @ Electronic energy: -9.469053422890 @ Final gradient norm: 0.000000507616 Date and time (Linux) : Wed Oct 9 17:22:22 2019 Host name : nazare064.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9885 -0.0077 -0.0280 0.0060 -0.0600 -0.0860 0.0000 2 Li :s -0.0308 1.1052 0.0967 0.0410 -0.9318 -0.6390 0.0000 3 Li :s -0.0308 -0.1678 -0.2600 1.7838 -0.8901 0.3317 0.0000 4 Li :s 0.0142 -0.4873 1.1610 -1.0250 2.8755 0.9478 -0.0000 5 Li :pz -0.1187 1.2392 -0.3266 0.4932 0.9656 0.2859 0.0000 6 Li :pz 0.0587 -0.5387 0.1415 1.3140 0.2857 -0.6196 -0.0000 7 Li :pz 0.0463 -0.4752 -0.4242 -1.6177 -0.8132 0.2700 -0.0000 8 Li :dxx 0.0059 -0.0234 0.0222 0.0121 0.0185 0.1811 0.1254 9 Li :dyy 0.0059 -0.0234 0.0222 0.0121 0.0185 0.1811 -0.1254 10 Li :dzz -0.0003 0.0281 0.0194 -0.0289 0.0960 -0.0348 -0.0000 11 Li :dxx 0.0044 -0.0295 -0.0884 -0.0552 -0.2976 -0.4283 -0.5843 12 Li :dyy 0.0044 -0.0295 -0.0884 -0.0552 -0.2976 -0.4283 0.5843 13 Li :dzz 0.0044 -0.0150 -0.0198 0.3039 -0.4433 0.6672 -0.0000 14 Li :fxxz 0.0026 -0.0102 -0.0001 0.0042 -0.0290 0.1125 0.0240 15 Li :fyyz 0.0026 -0.0102 -0.0001 0.0042 -0.0290 0.1125 -0.0240 16 Li :fzzz 0.0010 0.0026 0.0023 0.0207 -0.0197 0.1062 0.0000 17 H :s 0.0508 0.8763 -0.1179 0.0778 0.0723 0.2831 -0.0000 18 H :s 0.0077 -0.2328 0.0028 0.2503 -0.2875 0.1207 -0.0000 19 H :s -0.0105 -0.1820 -0.1655 -1.8444 -0.0048 -1.4783 -0.0000 21 H :pz -0.0055 -0.0140 0.0074 -0.0220 0.0792 -0.1369 0.0000 24 H :dzz 0.0001 0.0077 -0.0009 -0.0084 0.0006 0.0156 0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0450 0.1250 0.1518 -0.1144 -0.0000 2 Li :s 0.2879 -0.5363 0.4521 -0.3974 -0.0000 3 Li :s -7.0978 0.4074 -10.9111 -3.1010 -0.0000 4 Li :s 0.5275 -1.8500 -0.2845 0.5786 0.0000 5 Li :pz 0.2544 -0.2948 -4.5584 -2.1853 -0.0000 6 Li :pz -4.6248 -0.1004 -1.1232 -0.5005 0.0000 7 Li :pz 0.9835 0.2508 2.0954 1.1719 0.0000 8 Li :dxx -0.1037 -0.0536 -0.2818 0.5380 -0.6071 9 Li :dyy -0.1037 -0.0536 -0.2818 0.5380 0.6071 10 Li :dzz 0.0837 -0.3876 0.0731 -0.3734 0.0000 11 Li :dxx 0.3752 0.7165 0.7382 -0.1677 0.3894 12 Li :dyy 0.3752 0.7165 0.7382 -0.1677 -0.3894 13 Li :dzz -1.2043 1.0254 -1.1855 0.1581 0.0000 14 Li :fxxz -0.0879 0.1340 -0.4595 0.0547 0.2784 15 Li :fyyz -0.0879 0.1340 -0.4595 0.0547 -0.2784 16 Li :fzzz -0.1167 0.0941 -0.3771 0.1659 -0.0000 17 H :s 0.7119 -0.3945 0.3437 -0.0966 0.0000 18 H :s -1.1636 0.9844 -1.7464 -0.6062 0.0000 19 H :s 8.2805 -0.8791 13.9324 3.2480 0.0000 20 H :pz -0.0042 0.0169 0.0193 0.0273 0.0000 21 H :pz 0.0403 -0.1967 0.1252 -0.3485 -0.0000 22 H :dxx 0.0346 -0.0209 0.0410 0.0427 -0.0036 23 H :dyy 0.0346 -0.0209 0.0410 0.0427 0.0036 24 H :dzz 0.0383 -0.0112 0.0490 0.0569 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3648 -0.3257 0.0133 -3.5765 1.5257 0.4367 0.0000 2 Li :px -0.5064 -1.6016 0.1868 4.0396 -0.9099 -0.2030 -0.0000 3 Li :px 1.0159 1.2486 -0.0775 0.6131 -0.5574 -0.1764 -0.0000 4 Li :dxz 0.0284 -0.0238 -0.3568 0.0898 1.5874 -0.5700 0.0000 5 Li :dxz -0.0925 0.1898 1.1728 0.0077 -0.8117 0.4979 -0.0000 6 Li :fxxx 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 -0.2041 7 Li :fxyy 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 0.6124 8 Li :fxzz 0.0218 0.0509 -0.0815 -0.2086 0.4545 0.6063 -0.0000 9 H :px 0.0028 -0.0030 -0.0042 -0.0109 0.0596 0.0243 0.0000 10 H :px -0.0081 -0.0021 0.1541 -0.0129 -0.5339 -0.3110 0.0000 11 H :dxz -0.0000 -0.0027 -0.0122 0.0093 0.0197 -0.0035 -0.0000 Orbital 8 9 10 1 Li :px -5.4393 6.7996 2.3990 2 Li :px 1.3559 -3.7498 -1.0313 3 Li :px 2.5114 -2.5604 -0.9823 4 Li :dxz 0.1578 1.7729 0.2018 5 Li :dxz -0.0278 -0.3857 -0.1589 6 Li :fxxx 0.4236 -0.1660 -0.0950 7 Li :fxyy 0.4236 -0.1660 -0.0950 8 Li :fxzz 0.4671 0.5172 -0.1485 9 H :px 0.0159 0.1385 -0.3966 10 H :px -0.1964 -2.6344 0.0782 11 H :dxz -0.0121 0.0258 1.0139 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3648 -0.3257 0.0133 -3.5765 1.5257 0.4367 0.0000 2 Li :py -0.5064 -1.6016 0.1868 4.0396 -0.9099 -0.2030 -0.0000 3 Li :py 1.0159 1.2486 -0.0775 0.6131 -0.5574 -0.1764 -0.0000 4 Li :dyz 0.0284 -0.0238 -0.3568 0.0898 1.5874 -0.5700 0.0000 5 Li :dyz -0.0925 0.1898 1.1728 0.0077 -0.8117 0.4979 -0.0000 6 Li :fxxy 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 0.6124 7 Li :fyyy 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 -0.2041 8 Li :fyzz 0.0218 0.0509 -0.0815 -0.2086 0.4545 0.6063 -0.0000 9 H :py 0.0028 -0.0030 -0.0042 -0.0109 0.0596 0.0243 0.0000 10 H :py -0.0081 -0.0021 0.1541 -0.0129 -0.5339 -0.3110 0.0000 11 H :dyz -0.0000 -0.0027 -0.0122 0.0093 0.0197 -0.0035 -0.0000 Orbital 8 9 10 1 Li :py -5.4393 6.7996 2.3990 2 Li :py 1.3559 -3.7498 -1.0313 3 Li :py 2.5114 -2.5604 -0.9823 4 Li :dyz 0.1578 1.7729 0.2018 5 Li :dyz -0.0278 -0.3857 -0.1589 6 Li :fxxy 0.4236 -0.1660 -0.0950 7 Li :fyyy 0.4236 -0.1660 -0.0950 8 Li :fyzz 0.4671 0.5172 -0.1485 9 H :py 0.0159 0.1385 -0.3966 10 H :py -0.1964 -2.6344 0.0782 11 H :dyz -0.0121 0.0258 1.0139 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2508 -1.2142 -0.8068 -0.2591 2 Li :dxy 1.1686 0.7788 0.4595 0.1098 3 Li :fxyz -0.0479 0.5569 -0.8370 -0.2212 4 H :dxy 0.0073 -0.0071 0.0298 1.0496 Total CPU time used in SIRIUS : 0.26 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:22:22 2019 Host name : nazare064.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -7.9371792842077742 Iter. 1: Coupled cluster CC2 energy : -7.9371769346214753 Iter. 2: Coupled cluster CC2 energy : -7.9372941265557735 Iter. 3: Coupled cluster CC2 energy : -7.9372962698197558 Iter. 4: Coupled cluster CC2 energy : -7.9372944714917519 Iter. 5: Coupled cluster CC2 energy : -7.9372945859986546 Iter. 6: Coupled cluster CC2 energy : -7.9372945967061419 Iter. 7: Coupled cluster CC2 energy : -7.9372945933702281 CC2 energy converged to within 0.10D-07 is -7.937294593370 Final 2-norm of the CC vector function: 5.79364245D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8901060545 Total MP2 energy: -7.9371792842 Total CC2 energy: -7.9372945934 +--------------------------------------------+ ! 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: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1510094986 4.1091774868 2 0.2492733592 6.7830731512 3 0.2706603428 7.3650425781 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.786285094732791 @@ 1 2 -7.688021234143290 @@ 1 3 -7.666634250577318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5026 % Double Excitation Contribution : 3.4974 % ||T1||/||T2|| : 5.2529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.878088 | | 1 1 | 2 2 | 24 | | -0.209782 | | 1 1 | 3 2 | 25 | | -0.356082 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.068790 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.090186 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.070555 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.066670 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.058937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196471 Printed all double excitations greater than 0.037403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1244 % Double Excitation Contribution : 3.8756 % ||T1||/||T2|| : 4.9802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.908469 | | 1 1 | 3 2 | 25 | | -0.323652 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053702 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.093485 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.047319 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.058283 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.095682 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.056833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196086 Printed all double excitations greater than 0.039373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9290 % Double Excitation Contribution : 4.0710 % ||T1||/||T2|| : 4.8543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.420004 | | 1 1 | 2 2 | 24 | | 0.246067 | | 1 1 | 3 2 | 25 | | 0.825812 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.045796 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.075893 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.045259 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.077452 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.065402 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.072044 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.059825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040354 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1325950326 3.6080943761 2 0.2257087900 6.1418486052 3 0.2701466775 7.3510650350 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.804699560782893 @@ 1 2 -7.711585803336044 @@ 1 3 -7.667147915852712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4936 % Double Excitation Contribution (+/-): 0.0091 % / 0.4973 % ||T1||/||T2|| : 14.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.831980 | | 1 1 | 2 2 | 24 | | -0.357122 | | 1 1 | 3 2 | 25 | | -0.295022 | | 1 1 | 4 2 | 26 | | -0.205014 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.024631 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.027343 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.028742 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.014689 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.028821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2790 % Double Excitation Contribution (+/-): 0.0048 % / 0.7162 % ||T1||/||T2|| : 11.7348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.297552 | | 1 1 | 2 2 | 24 | | 0.790637 | | 1 1 | 3 2 | 25 | | -0.376212 | | 1 1 | 6 2 | 28 | | 0.312388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044836 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017217 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.019755 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022478 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.029622 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.026265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9631 % Double Excitation Contribution (+/-): 0.0075 % / 1.0294 % ||T1||/||T2|| : 9.7693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.441284 | | 1 1 | 2 2 | 24 | | 0.203163 | | 1 1 | 3 2 | 25 | | 0.837417 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.039129 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028624 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024386 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.028516 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.039765 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032200 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.034630 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.029320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020366 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1903707561 5.1802517877 2 0.2768043589 7.5322297609 3 0.3560063000 9.6874242100 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.746923837230252 @@ 2 2 -7.660490234475622 @@ 2 3 -7.581288293387194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6863 % Double Excitation Contribution : 4.3137 % ||T1||/||T2|| : 4.7098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.799308 | | 2 1 | 2 2 | 13 | | -0.536243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.071579 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.081714 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.069060 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.071579 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.057964 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046736 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044046 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7068 % Double Excitation Contribution : 4.2932 % ||T1||/||T2|| : 4.7215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.555750 | | 2 1 | 2 2 | 13 | | 0.773235 | | 2 1 | 4 2 | 15 | | 0.212429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.053135 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.072834 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.062984 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.060303 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.067723 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.064968 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.063914 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.059262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.195660 Printed all double excitations greater than 0.041440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1097 % Double Excitation Contribution : 3.8903 % ||T1||/||T2|| : 4.9704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.966525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059424 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083942 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064599 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.095969 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.043883 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196071 Printed all double excitations greater than 0.039448 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1671627080 4.5487286735 2 0.2666254452 7.2552474284 3 0.3382662880 9.2046939268 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.770131885349735 @@ 2 2 -7.670669148209823 @@ 2 3 -7.599028305415457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4696 % Double Excitation Contribution (+/-): 0.0066 % / 0.5238 % ||T1||/||T2|| : 13.6948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.695448 | | 2 1 | 2 2 | 13 | | -0.623593 | | 2 1 | 3 2 | 14 | | 0.265688 | | 2 1 | 4 2 | 15 | | -0.204750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.020872 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.027633 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.021543 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027312 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.022135 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016130 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.016736 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9699 % Double Excitation Contribution (+/-): 0.0060 % / 1.0241 % ||T1||/||T2|| : 9.8020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.703884 | | 2 1 | 2 2 | 13 | | 0.628268 | | 2 1 | 4 2 | 15 | | 0.233658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032494 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041307 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.031085 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.039524 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027643 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022566 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.028305 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.024143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2359 % Double Excitation Contribution (+/-): 0.0065 % / 0.7576 % ||T1||/||T2|| : 11.3963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.342906 | | 2 1 | 3 2 | 14 | | 0.922002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.019677 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.019986 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031650 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035221 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029262 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.030937 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017482 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1903707561 5.1802517877 2 0.2768043589 7.5322297609 3 0.3560063000 9.6874242100 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.746923837230252 @@ 3 2 -7.660490234475627 @@ 3 3 -7.581288293387193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6863 % Double Excitation Contribution : 4.3137 % ||T1||/||T2|| : 4.7098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.799308 | | 3 1 | 2 2 | 13 | | -0.536243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.071579 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.081714 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.069060 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.071579 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.057964 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046736 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044046 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7068 % Double Excitation Contribution : 4.2932 % ||T1||/||T2|| : 4.7215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.555750 | | 3 1 | 2 2 | 13 | | 0.773235 | | 3 1 | 4 2 | 15 | | 0.212429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.053135 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.072834 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.062984 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.060303 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.067723 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.064968 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.063914 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.059262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.195660 Printed all double excitations greater than 0.041440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1097 % Double Excitation Contribution : 3.8903 % ||T1||/||T2|| : 4.9704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.966525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059424 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083942 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064599 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.095969 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.043883 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196071 Printed all double excitations greater than 0.039448 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1671627080 4.5487286735 2 0.2666254452 7.2552474284 3 0.3382662880 9.2046939268 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.770131885349737 @@ 3 2 -7.670669148209830 @@ 3 3 -7.599028305415456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4696 % Double Excitation Contribution (+/-): 0.0066 % / 0.5238 % ||T1||/||T2|| : 13.6948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.695448 | | 3 1 | 2 2 | 13 | | -0.623593 | | 3 1 | 3 2 | 14 | | 0.265688 | | 3 1 | 4 2 | 15 | | -0.204750 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.020872 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.027633 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.021543 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027312 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.022135 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016130 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.016736 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9699 % Double Excitation Contribution (+/-): 0.0060 % / 1.0241 % ||T1||/||T2|| : 9.8020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.703884 | | 3 1 | 2 2 | 13 | | 0.628268 | | 3 1 | 4 2 | 15 | | 0.233658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032494 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041307 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.031085 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.039524 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027643 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022566 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.028305 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.024143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2359 % Double Excitation Contribution (+/-): 0.0065 % / 0.7576 % ||T1||/||T2|| : 11.3963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.342906 | | 3 1 | 3 2 | 14 | | 0.922002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.019677 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.019986 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031650 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035221 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029262 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.030937 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017482 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.263 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3506350285 9.5412644788 2 0.7177772340 19.5317120928 3 0.7850062705 21.3611072344 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.586659564840554 @@ 4 2 -7.219517359325118 @@ 4 3 -7.152288322847632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6085 % Double Excitation Contribution : 4.3915 % ||T1||/||T2|| : 4.6660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.974048 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.077776 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.089772 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.083203 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.082274 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.067551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195559 Printed all double excitations greater than 0.041912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0525 % Double Excitation Contribution : 99.9475 % ||T1||/||T2|| : 0.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.021998 | | 4 1 | 3 2 | 7 | | 0.005616 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004582 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5169 % Double Excitation Contribution : 13.4831 % ||T1||/||T2|| : 2.5331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.690444 | | 4 1 | 3 2 | 7 | | 0.617308 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.184150 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.184141 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.119149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.186029 Printed all double excitations greater than 0.073439 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3511087928 9.5541562602 2 0.7175943795 19.5267363677 3 0.7838679027 21.3301306692 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.586185800576870 @@ 4 2 -7.219700213861866 @@ 4 3 -7.153426690708762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2058 % Double Excitation Contribution (+/-): 0.0060 % / 0.7882 % ||T1||/||T2|| : 11.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.991090 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.032696 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.040579 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033736 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.039682 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.033708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0372 % Double Excitation Contribution (+/-): 0.0053 % / 0.9576 % ||T1||/||T2|| : 10.1420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.616269 | | 4 1 | 3 2 | 7 | | 0.776951 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.037797 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.037792 | | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.025896 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.024224 | | 4 1 1 1 | 2 9 2 2 | 6 31 | (-) 730 | -0.020190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019625 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.9372945933702281 Iter. 1: Coupled cluster CCSD energy : -7.9451121950736558 Iter. 2: Coupled cluster CCSD energy : -7.9481987934143765 Iter. 3: Coupled cluster CCSD energy : -7.9482215703707553 Iter. 4: Coupled cluster CCSD energy : -7.9482257858923324 Iter. 5: Coupled cluster CCSD energy : -7.9482336809686664 Iter. 6: Coupled cluster CCSD energy : -7.9482377585355843 Iter. 7: Coupled cluster CCSD energy : -7.9482390468511426 Iter. 8: Coupled cluster CCSD energy : -7.9482389237081534 Iter. 9: Coupled cluster CCSD energy : -7.9482388533579922 Iter. 10: Coupled cluster CCSD energy : -7.9482388082919302 Iter. 11: Coupled cluster CCSD energy : -7.9482387921489419 Iter. 12: Coupled cluster CCSD energy : -7.9482388037046245 Iter. 13: Coupled cluster CCSD energy : -7.9482388081047333 CCSD energy converged to within 0.10D-07 is -7.948238808105 Final 2-norm of the CC vector function: 1.18245653D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8901060545 Total RSTAR energy: -7.9372945934 Total CCSD energy: -7.9482388081 +--------------------------------------------+ ! 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: 1576 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 0.1433638636 3.9011291730 2 0.2419361601 6.5834178065 3 0.2658209835 7.2333569132 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.804874944552221 @@ 1 2 -7.706302648013966 @@ 1 3 -7.682417824600209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0010 % Double Excitation Contribution : 7.9990 % ||T1||/||T2|| : 3.3914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.853058 | | 1 1 | 2 2 | 24 | | -0.214513 | | 1 1 | 3 2 | 25 | | -0.349724 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.085478 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.123444 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.105397 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.112583 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191834 Printed all double excitations greater than 0.056565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8926 % Double Excitation Contribution : 8.1074 % ||T1||/||T2|| : 3.3667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.877539 | | 1 1 | 3 2 | 25 | | -0.337359 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.075926 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.112246 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089037 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.146714 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.102534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.191721 Printed all double excitations greater than 0.056947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4401 % Double Excitation Contribution : 7.5599 % ||T1||/||T2|| : 3.4968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.423247 | | 1 1 | 2 2 | 24 | | 0.256904 | | 1 1 | 3 2 | 25 | | 0.799250 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.080043 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.063005 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.098448 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.088741 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.106234 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.192292 Printed all double excitations greater than 0.054991 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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 0.1303477616 3.5469430209 2 0.2223791119 6.0512434532 3 0.2649740926 7.2103118389 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.817891046537237 @@ 1 2 -7.725859696240847 @@ 1 3 -7.683264715524544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8348 % Double Excitation Contribution (+/-): 0.0113 % / 1.1539 % ||T1||/||T2|| : 9.2098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.838615 | | 1 1 | 2 2 | 24 | | -0.336300 | | 1 1 | 3 2 | 25 | | -0.308159 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033713 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036760 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046301 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046918 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4365 % Double Excitation Contribution (+/-): 0.0048 % / 1.5587 % ||T1||/||T2|| : 7.9347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.247417 | | 1 1 | 2 2 | 24 | | 0.805592 | | 1 1 | 3 2 | 25 | | -0.377585 | | 1 1 | 6 2 | 28 | | 0.308121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056400 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.031719 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034831 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.040661 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044400 | | 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | 0.025765 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.027169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9466 % Double Excitation Contribution (+/-): 0.0082 % / 2.0453 % ||T1||/||T2|| : 6.9064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.446927 | | 1 1 | 2 2 | 24 | | 0.220486 | | 1 1 | 3 2 | 25 | | 0.823768 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041699 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041737 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031445 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.039030 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031294 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.049492 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044390 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.053972 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028660 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1825333475 4.9669850512 2 0.2711639447 7.3787462831 3 0.3469744366 9.4416547056 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.765705460558356 @@ 2 2 -7.677074863405459 @@ 2 3 -7.601264371495602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2513 % Double Excitation Contribution : 8.7487 % ||T1||/||T2|| : 3.2296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.769867 | | 2 1 | 2 2 | 13 | | -0.535484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.084808 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.099865 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089111 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.108210 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096869 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064601 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069767 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069271 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069097 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.068561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.191051 Printed all double excitations greater than 0.059156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8885 % Double Excitation Contribution : 8.1115 % ||T1||/||T2|| : 3.3657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.563113 | | 2 1 | 2 2 | 13 | | 0.743346 | | 2 1 | 4 2 | 15 | | 0.208760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075730 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.086860 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069009 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079138 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.088761 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087496 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.097373 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191717 Printed all double excitations greater than 0.056961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3791 % Double Excitation Contribution : 8.6209 % ||T1||/||T2|| : 3.2557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.938590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090193 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.122063 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.098965 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.147777 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116093 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.070969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191185 Printed all double excitations greater than 0.058723 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1628797082 4.4321823189 2 0.2622558295 7.1363441371 3 0.3319181327 9.0319518364 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.785359099938330 @@ 2 2 -7.685982978630197 @@ 2 3 -7.616320675360204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5091 % Double Excitation Contribution (+/-): 0.0081 % / 1.4827 % ||T1||/||T2|| : 8.1287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.698704 | | 2 1 | 2 2 | 13 | | -0.618855 | | 2 1 | 3 2 | 14 | | 0.257123 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032150 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040108 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034123 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.044752 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039663 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024628 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030713 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026739 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032958 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0166 % Double Excitation Contribution (+/-): 0.0064 % / 1.9769 % ||T1||/||T2|| : 7.0299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.691200 | | 2 1 | 2 2 | 13 | | 0.636423 | | 2 1 | 4 2 | 15 | | 0.236585 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037175 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046012 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039555 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.053958 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045921 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030276 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037445 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030200 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038735 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1123 % Double Excitation Contribution (+/-): 0.0069 % / 1.8808 % ||T1||/||T2|| : 7.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.321673 | | 2 1 | 3 2 | 14 | | 0.923648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028252 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048218 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053330 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045568 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.055480 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027478 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1825333475 4.9669850512 2 0.2711639447 7.3787462831 3 0.3469744366 9.4416547056 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.765705460558355 @@ 3 2 -7.677074863405461 @@ 3 3 -7.601264371495603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2513 % Double Excitation Contribution : 8.7487 % ||T1||/||T2|| : 3.2296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.769867 | | 3 1 | 2 2 | 13 | | -0.535484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.084808 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.099865 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089111 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.108210 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096869 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064601 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069767 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069271 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069097 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.068561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.191051 Printed all double excitations greater than 0.059156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8885 % Double Excitation Contribution : 8.1115 % ||T1||/||T2|| : 3.3657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.563113 | | 3 1 | 2 2 | 13 | | 0.743346 | | 3 1 | 4 2 | 15 | | 0.208760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075730 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.086860 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069009 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079138 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.088761 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087496 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.097373 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191717 Printed all double excitations greater than 0.056961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3791 % Double Excitation Contribution : 8.6209 % ||T1||/||T2|| : 3.2557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.938590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090193 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.122063 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.098965 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.147777 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116093 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.070969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191185 Printed all double excitations greater than 0.058723 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1628797082 4.4321823189 2 0.2622558295 7.1363441371 3 0.3319181327 9.0319518364 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.785359099938332 @@ 3 2 -7.685982978630198 @@ 3 3 -7.616320675360204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5091 % Double Excitation Contribution (+/-): 0.0081 % / 1.4827 % ||T1||/||T2|| : 8.1287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.698704 | | 3 1 | 2 2 | 13 | | -0.618855 | | 3 1 | 3 2 | 14 | | 0.257123 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032150 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040108 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034123 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.044752 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039663 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024628 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030713 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026739 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032958 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0166 % Double Excitation Contribution (+/-): 0.0064 % / 1.9769 % ||T1||/||T2|| : 7.0299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.691200 | | 3 1 | 2 2 | 13 | | 0.636423 | | 3 1 | 4 2 | 15 | | 0.236585 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037175 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046012 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039555 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.053958 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045921 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030276 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037445 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030200 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038735 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1123 % Double Excitation Contribution (+/-): 0.0069 % / 1.8808 % ||T1||/||T2|| : 7.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.321673 | | 3 1 | 3 2 | 14 | | 0.923648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028252 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048218 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053330 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045568 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.055480 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027478 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.3431478200 9.3375271710 2 0.5905246697 16.0689936732 3 0.7187036357 19.5569207639 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.605090988098359 @@ 4 2 -7.357714138385416 @@ 4 3 -7.229535172411543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2828 % Double Excitation Contribution : 8.7172 % ||T1||/||T2|| : 3.2360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.951246 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.098089 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.118627 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.104950 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.130825 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116106 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.063706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.191084 Printed all double excitations greater than 0.059050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8548 % Double Excitation Contribution : 97.1452 % ||T1||/||T2|| : 0.1714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.054985 | | 4 1 | 2 2 | 6 | | -0.051877 | | 4 1 | 3 2 | 7 | | -0.150911 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.290973 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.359188 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.215045 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.359188 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.393011 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.243302 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.215045 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.243302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8582 Printed all single excitations greater than 0.033792 Printed all double excitations greater than 0.197125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5360 % Double Excitation Contribution : 91.4640 % ||T1||/||T2|| : 0.3055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.136545 | | 4 1 | 3 2 | 7 | | 0.254415 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.468442 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.235411 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.235450 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.412585 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.209014 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.216505 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.209018 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.216503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8747 Printed all single excitations greater than 0.058433 Printed all double excitations greater than 0.191274 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3430459408 9.3347548955 2 0.5819726458 15.8362812656 3 0.7046587849 19.1747409315 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.605192867352412 @@ 4 2 -7.366266162265031 @@ 4 3 -7.243580023254259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9551 % Double Excitation Contribution (+/-): 0.0064 % / 2.0385 % ||T1||/||T2|| : 6.9212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984890 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.049764 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.060437 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.052626 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.066941 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.059978 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.032424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0158 % / 99.9842 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.293239 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.365534 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.223287 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.365534 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.410895 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.257764 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.223287 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.257764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8687 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9591 % Double Excitation Contribution (+/-): 0.0085 % / 99.0324 % ||T1||/||T2|| : 0.0984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.074928 | | 4 1 | 3 2 | 7 | | -0.060795 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.505595 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.282451 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.334402 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.505595 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.282451 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.334402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.019587 Printed all double excitations greater than 0.199039 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.9482388081047333 Iter. 1: Coupled cluster CC3 energy : -7.9483634805397134 Iter. 2: Coupled cluster CC3 energy : -7.9483850280558839 Iter. 3: Coupled cluster CC3 energy : -7.9483919661765752 Iter. 4: Coupled cluster CC3 energy : -7.9483934161654357 Iter. 5: Coupled cluster CC3 energy : -7.9483935297245090 Iter. 6: Coupled cluster CC3 energy : -7.9483934153497424 Iter. 7: Coupled cluster CC3 energy : -7.9483934121793309 CC3 energy converged to within 0.10D-07 is -7.948393412179 Final 2-norm of the CC vector function: 1.36269060D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8901060545 Total RSTAR energy: -7.9482388081 Total CC3 energy: -7.9483934122 +--------------------------------------------+ ! 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: 1576 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= 0.265821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1430412623 3.8923507459 2 0.2417823518 6.5792324704 3 0.2656863991 7.2296946858 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.805352149894689 @@ 1 2 -7.706611060366940 @@ 1 3 -7.682707013061434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7895 % Double Excitation Contribution : 8.2105 % ||T1||/||T2|| : 3.3436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.851720 | | 1 1 | 2 2 | 24 | | -0.215191 | | 1 1 | 3 2 | 25 | | -0.349376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086970 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.125430 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106905 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113938 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.191614 Printed all double excitations greater than 0.057308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7603 % Double Excitation Contribution : 8.2397 % ||T1||/||T2|| : 3.3371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.876575 | | 1 1 | 3 2 | 25 | | -0.337739 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076990 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113445 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089941 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.147938 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.191583 Printed all double excitations greater than 0.057410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2850 % Double Excitation Contribution : 7.7150 % ||T1||/||T2|| : 3.4586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.423780 | | 1 1 | 2 2 | 24 | | 0.255137 | | 1 1 | 3 2 | 25 | | 0.798573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.081280 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.063434 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.099936 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089959 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.107346 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.099447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192130 Printed all double excitations greater than 0.055552 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= 0.265686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143041 3.892351 2 0.241782 6.579233 3 0.265686 7.229695 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 -7.682707009156932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7895 % Double Excitation Contribution : 8.2105 % ||T1||/||T2|| : 3.3436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.851720 | | 1 1 | 2 2 | 24 | | -0.215191 | | 1 1 | 3 2 | 25 | | -0.349376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086970 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.125430 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106905 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113938 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.191614 Printed all double excitations greater than 0.057308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7603 % Double Excitation Contribution : 8.2397 % ||T1||/||T2|| : 3.3371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.876575 | | 1 1 | 3 2 | 25 | | -0.337739 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076990 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113445 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089941 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.147938 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.191583 Printed all double excitations greater than 0.057410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2850 % Double Excitation Contribution : 7.7150 % ||T1||/||T2|| : 3.4586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.423780 | | 1 1 | 2 2 | 24 | | 0.255137 | | 1 1 | 3 2 | 25 | | 0.798573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.081280 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.063434 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.099936 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089959 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.107346 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.099447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192130 Printed all double excitations greater than 0.055552 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= 0.241782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143043 3.892387 2 0.241783 6.579245 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.706610590190908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7895 % Double Excitation Contribution : 8.2105 % ||T1||/||T2|| : 3.3436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.851721 | | 1 1 | 2 2 | 24 | | -0.215188 | | 1 1 | 3 2 | 25 | | -0.349377 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086970 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.125429 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106905 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113938 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.191614 Printed all double excitations greater than 0.057308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7603 % Double Excitation Contribution : 8.2397 % ||T1||/||T2|| : 3.3371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.876575 | | 1 1 | 3 2 | 25 | | -0.337739 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076990 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113445 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089941 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.147938 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.191583 Printed all double excitations greater than 0.057410 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143051 3.892618 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.805342322864986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7945 % Double Excitation Contribution : 8.2055 % ||T1||/||T2|| : 3.3447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.851745 | | 1 1 | 2 2 | 24 | | -0.215184 | | 1 1 | 3 2 | 25 | | -0.349382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086916 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.125374 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106882 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113907 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.191619 Printed all double excitations greater than 0.057291 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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= 0.264974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1303664935 3.5474527422 2 0.2223430215 6.0502613838 3 0.2648519334 7.2069877173 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.818026918699809 @@ 1 2 -7.726050390703996 @@ 1 3 -7.683541478824900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8073 % Double Excitation Contribution (+/-): 0.0119 % / 1.1808 % ||T1||/||T2|| : 9.1018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.838630 | | 1 1 | 2 2 | 24 | | -0.335615 | | 1 1 | 3 2 | 25 | | -0.308726 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034251 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037286 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046804 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.047326 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4052 % Double Excitation Contribution (+/-): 0.0051 % / 1.5897 % ||T1||/||T2|| : 7.8552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.246031 | | 1 1 | 2 2 | 24 | | 0.805859 | | 1 1 | 3 2 | 25 | | -0.377420 | | 1 1 | 6 2 | 28 | | 0.308176 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057237 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.032072 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035206 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041011 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044678 | | 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | 0.025893 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.027533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9000 % Double Excitation Contribution (+/-): 0.0087 % / 2.0913 % ||T1||/||T2|| : 6.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.447162 | | 1 1 | 2 2 | 24 | | 0.221139 | | 1 1 | 3 2 | 25 | | 0.823222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042233 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.042597 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031766 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.039427 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031496 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050209 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044984 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.054568 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197889 Printed all double excitations greater than 0.028983 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= 0.264852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130366 3.547453 2 0.222343 6.050261 3 0.264852 7.206988 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.683541483446857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8073 % Double Excitation Contribution (+/-): 0.0119 % / 1.1808 % ||T1||/||T2|| : 9.1018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.838630 | | 1 1 | 2 2 | 24 | | -0.335615 | | 1 1 | 3 2 | 25 | | -0.308726 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034251 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037286 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046804 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.047326 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4052 % Double Excitation Contribution (+/-): 0.0051 % / 1.5897 % ||T1||/||T2|| : 7.8552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.246031 | | 1 1 | 2 2 | 24 | | 0.805859 | | 1 1 | 3 2 | 25 | | -0.377420 | | 1 1 | 6 2 | 28 | | 0.308176 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057237 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.032072 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035206 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041011 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044678 | | 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | 0.025893 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.027533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9000 % Double Excitation Contribution (+/-): 0.0087 % / 2.0913 % ||T1||/||T2|| : 6.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.447162 | | 1 1 | 2 2 | 24 | | 0.221139 | | 1 1 | 3 2 | 25 | | 0.823222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042233 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.042597 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031766 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.039427 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031496 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050209 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044984 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.054568 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197889 Printed all double excitations greater than 0.028983 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= 0.222343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130365 3.547403 2 0.222342 6.050231 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.726051518597894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8073 % Double Excitation Contribution (+/-): 0.0119 % / 1.1808 % ||T1||/||T2|| : 9.1018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.838630 | | 1 1 | 2 2 | 24 | | -0.335613 | | 1 1 | 3 2 | 25 | | -0.308727 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034251 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037286 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046804 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.047326 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4052 % Double Excitation Contribution (+/-): 0.0051 % / 1.5897 % ||T1||/||T2|| : 7.8552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.246026 | | 1 1 | 2 2 | 24 | | 0.805861 | | 1 1 | 3 2 | 25 | | -0.377418 | | 1 1 | 6 2 | 28 | | 0.308177 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057236 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.032071 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035206 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041011 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044678 | | 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | 0.025893 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.027533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025257 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130361 3.547298 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.818032616333334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8073 % Double Excitation Contribution (+/-): 0.0119 % / 1.1808 % ||T1||/||T2|| : 9.1018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.838630 | | 1 1 | 2 2 | 24 | | -0.335613 | | 1 1 | 3 2 | 25 | | -0.308727 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034251 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037286 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046804 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.047326 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021842 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.346974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1823129422 4.9609875166 2 0.2710103034 7.3745654917 3 0.3468444148 9.4381166311 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.766080469980306 @@ 2 2 -7.677383108742553 @@ 2 3 -7.601548997421509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0782 % Double Excitation Contribution : 8.9218 % ||T1||/||T2|| : 3.1951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.768596 | | 2 1 | 2 2 | 13 | | -0.535575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086102 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101029 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090007 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109110 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.097398 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065799 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070840 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070121 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069907 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190870 Printed all double excitations greater than 0.059739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7315 % Double Excitation Contribution : 8.2685 % ||T1||/||T2|| : 3.3308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.563524 | | 2 1 | 2 2 | 13 | | 0.741974 | | 2 1 | 4 2 | 15 | | 0.208757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.057729 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076631 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.087726 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069529 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080485 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089856 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088439 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098205 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.094385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.191553 Printed all double excitations greater than 0.057510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2270 % Double Excitation Contribution : 8.7730 % ||T1||/||T2|| : 3.2247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.937767 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091613 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123537 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100011 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.149033 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116760 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.071244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191026 Printed all double excitations greater than 0.059239 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= 0.346844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182313 4.960988 2 0.271010 7.374566 3 0.346844 9.438117 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.601548993333075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0782 % Double Excitation Contribution : 8.9218 % ||T1||/||T2|| : 3.1951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.768596 | | 2 1 | 2 2 | 13 | | -0.535575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086102 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101029 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090007 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109110 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.097398 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065799 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070840 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070121 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069907 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190870 Printed all double excitations greater than 0.059739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7315 % Double Excitation Contribution : 8.2685 % ||T1||/||T2|| : 3.3308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.563524 | | 2 1 | 2 2 | 13 | | 0.741974 | | 2 1 | 4 2 | 15 | | 0.208757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.057729 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076631 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.087726 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069529 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080485 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089856 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088439 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098205 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.094385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.191553 Printed all double excitations greater than 0.057510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2270 % Double Excitation Contribution : 8.7730 % ||T1||/||T2|| : 3.2247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.937767 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091613 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123537 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100011 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.149033 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116760 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.071244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191026 Printed all double excitations greater than 0.059239 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= 0.271010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182317 4.961090 2 0.271013 7.374642 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.677380307696861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0782 % Double Excitation Contribution : 8.9218 % ||T1||/||T2|| : 3.1951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.768604 | | 2 1 | 2 2 | 13 | | -0.535565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086103 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101030 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090007 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109111 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.097399 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065798 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070839 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070120 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069906 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190870 Printed all double excitations greater than 0.059739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7315 % Double Excitation Contribution : 8.2685 % ||T1||/||T2|| : 3.3308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.563513 | | 2 1 | 2 2 | 13 | | 0.741982 | | 2 1 | 4 2 | 15 | | 0.208759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.057728 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076629 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.087724 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069528 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080486 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089857 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088440 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098206 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.094386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.191553 Printed all double excitations greater than 0.057510 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.182317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182321 4.961217 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.766072023613013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0833 % Double Excitation Contribution : 8.9167 % ||T1||/||T2|| : 3.1961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.768630 | | 2 1 | 2 2 | 13 | | -0.535576 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086048 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.100987 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089978 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109087 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.097388 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065756 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070807 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070095 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069889 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059722 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.331918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1628078253 4.4302262870 2 0.2621574093 7.1336659875 3 0.3318401210 9.0298290279 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.785585586863824 @@ 2 2 -7.686236002896911 @@ 2 3 -7.616553291213722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4758 % Double Excitation Contribution (+/-): 0.0086 % / 1.5157 % ||T1||/||T2|| : 8.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.698477 | | 2 1 | 2 2 | 13 | | -0.618837 | | 2 1 | 3 2 | 14 | | 0.256963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032713 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040654 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034549 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045198 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039944 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025134 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031214 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027131 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033346 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9767 % Double Excitation Contribution (+/-): 0.0068 % / 2.0165 % ||T1||/||T2|| : 6.9587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.691048 | | 2 1 | 2 2 | 13 | | 0.636316 | | 2 1 | 4 2 | 15 | | 0.236722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037771 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046571 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039994 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.054461 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046222 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030785 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037936 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030582 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039123 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0706 % Double Excitation Contribution (+/-): 0.0073 % / 1.9221 % ||T1||/||T2|| : 7.1294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.321068 | | 2 1 | 3 2 | 14 | | 0.923630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028610 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049009 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054024 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046089 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.056032 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198061 Printed all double excitations greater than 0.027781 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= 0.331840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162808 4.430226 2 0.262157 7.133666 3 0.331840 9.029829 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.616553293979836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4758 % Double Excitation Contribution (+/-): 0.0086 % / 1.5157 % ||T1||/||T2|| : 8.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.698477 | | 2 1 | 2 2 | 13 | | -0.618837 | | 2 1 | 3 2 | 14 | | 0.256963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032713 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040654 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034549 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045198 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039944 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025134 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031214 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027131 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033346 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9767 % Double Excitation Contribution (+/-): 0.0068 % / 2.0165 % ||T1||/||T2|| : 6.9587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.691048 | | 2 1 | 2 2 | 13 | | 0.636316 | | 2 1 | 4 2 | 15 | | 0.236722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037771 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046571 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039994 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.054461 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046222 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030785 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037936 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030582 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039123 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0706 % Double Excitation Contribution (+/-): 0.0073 % / 1.9221 % ||T1||/||T2|| : 7.1294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.321068 | | 2 1 | 3 2 | 14 | | 0.923630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028610 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049009 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054024 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046089 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.056032 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198061 Printed all double excitations greater than 0.027781 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= 0.262157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162806 4.430181 2 0.262155 7.133607 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.686238182955503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4757 % Double Excitation Contribution (+/-): 0.0086 % / 1.5157 % ||T1||/||T2|| : 8.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.698482 | | 2 1 | 2 2 | 13 | | -0.618833 | | 2 1 | 3 2 | 14 | | 0.256962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032713 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040655 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034549 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045198 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039944 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025134 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031213 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027130 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033346 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9767 % Double Excitation Contribution (+/-): 0.0068 % / 2.0165 % ||T1||/||T2|| : 6.9587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.691043 | | 2 1 | 2 2 | 13 | | 0.636321 | | 2 1 | 4 2 | 15 | | 0.236723 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037771 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046571 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039993 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.054460 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046222 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030786 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037937 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030582 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039123 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028449 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162804 4.430119 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.785589532345341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4757 % Double Excitation Contribution (+/-): 0.0086 % / 1.5157 % ||T1||/||T2|| : 8.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.698482 | | 2 1 | 2 2 | 13 | | -0.618833 | | 2 1 | 3 2 | 14 | | 0.256962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032713 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040655 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034549 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045198 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039944 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025134 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031213 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027130 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033346 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024692 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.346974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1823129422 4.9609875166 2 0.2710103034 7.3745654917 3 0.3468444148 9.4381166311 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.766080469980308 @@ 3 2 -7.677383108742553 @@ 3 3 -7.601548997421512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0782 % Double Excitation Contribution : 8.9218 % ||T1||/||T2|| : 3.1951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.768596 | | 3 1 | 2 2 | 13 | | -0.535575 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086102 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101029 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090007 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109110 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.097398 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065799 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070840 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070121 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069907 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190870 Printed all double excitations greater than 0.059739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7315 % Double Excitation Contribution : 8.2685 % ||T1||/||T2|| : 3.3308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.563524 | | 3 1 | 2 2 | 13 | | 0.741974 | | 3 1 | 4 2 | 15 | | 0.208757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.057729 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076631 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.087726 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069529 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080485 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089856 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088439 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098205 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.094385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.191553 Printed all double excitations greater than 0.057510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2270 % Double Excitation Contribution : 8.7730 % ||T1||/||T2|| : 3.2247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.937767 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091613 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123537 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100011 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.149033 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116760 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.071244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191026 Printed all double excitations greater than 0.059239 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= 0.346844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182313 4.960988 2 0.271010 7.374566 3 0.346844 9.438117 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.601548993333077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0782 % Double Excitation Contribution : 8.9218 % ||T1||/||T2|| : 3.1951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.768596 | | 3 1 | 2 2 | 13 | | -0.535575 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086102 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101029 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090007 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109110 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.097398 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065799 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070840 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070121 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069907 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190870 Printed all double excitations greater than 0.059739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7315 % Double Excitation Contribution : 8.2685 % ||T1||/||T2|| : 3.3308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.563524 | | 3 1 | 2 2 | 13 | | 0.741974 | | 3 1 | 4 2 | 15 | | 0.208757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.057729 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076631 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.087726 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069529 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080485 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089856 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088439 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098205 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.094385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.191553 Printed all double excitations greater than 0.057510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2270 % Double Excitation Contribution : 8.7730 % ||T1||/||T2|| : 3.2247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.937767 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091613 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123537 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100011 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.149033 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116760 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.071244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191026 Printed all double excitations greater than 0.059239 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= 0.271010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182317 4.961090 2 0.271013 7.374642 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.677380307696860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0782 % Double Excitation Contribution : 8.9218 % ||T1||/||T2|| : 3.1951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.768604 | | 3 1 | 2 2 | 13 | | -0.535565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086103 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101030 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090007 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109111 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.097399 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065798 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070839 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070120 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069906 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190870 Printed all double excitations greater than 0.059739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7315 % Double Excitation Contribution : 8.2685 % ||T1||/||T2|| : 3.3308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.563513 | | 3 1 | 2 2 | 13 | | 0.741982 | | 3 1 | 4 2 | 15 | | 0.208759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.057728 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076629 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.087724 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069528 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080486 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089857 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088440 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098206 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.094386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.191553 Printed all double excitations greater than 0.057510 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.182317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182321 4.961217 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.766072023613014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0833 % Double Excitation Contribution : 8.9167 % ||T1||/||T2|| : 3.1961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.768630 | | 3 1 | 2 2 | 13 | | -0.535576 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086048 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.100987 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089978 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109087 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.097388 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065756 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070807 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070095 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069889 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059722 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.331918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1628078253 4.4302262870 2 0.2621574093 7.1336659875 3 0.3318401210 9.0298290279 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.785585586863825 @@ 3 2 -7.686236002896909 @@ 3 3 -7.616553291213723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4758 % Double Excitation Contribution (+/-): 0.0086 % / 1.5157 % ||T1||/||T2|| : 8.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.698477 | | 3 1 | 2 2 | 13 | | -0.618837 | | 3 1 | 3 2 | 14 | | 0.256963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032713 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040654 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034549 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045198 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039944 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025134 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031214 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027131 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033346 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9767 % Double Excitation Contribution (+/-): 0.0068 % / 2.0165 % ||T1||/||T2|| : 6.9587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.691048 | | 3 1 | 2 2 | 13 | | 0.636316 | | 3 1 | 4 2 | 15 | | 0.236722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037771 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046571 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039994 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.054461 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046222 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030785 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037936 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030582 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039123 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0706 % Double Excitation Contribution (+/-): 0.0073 % / 1.9221 % ||T1||/||T2|| : 7.1294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.321068 | | 3 1 | 3 2 | 14 | | 0.923630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028610 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049009 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054024 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046089 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.056032 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198061 Printed all double excitations greater than 0.027781 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= 0.331840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162808 4.430226 2 0.262157 7.133666 3 0.331840 9.029829 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.616553293979838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4758 % Double Excitation Contribution (+/-): 0.0086 % / 1.5157 % ||T1||/||T2|| : 8.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.698477 | | 3 1 | 2 2 | 13 | | -0.618837 | | 3 1 | 3 2 | 14 | | 0.256963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032713 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040654 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034549 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045198 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039944 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025134 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031214 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027131 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033346 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9767 % Double Excitation Contribution (+/-): 0.0068 % / 2.0165 % ||T1||/||T2|| : 6.9587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.691048 | | 3 1 | 2 2 | 13 | | 0.636316 | | 3 1 | 4 2 | 15 | | 0.236722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037771 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046571 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039994 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.054461 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046222 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030785 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037936 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030582 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039123 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0706 % Double Excitation Contribution (+/-): 0.0073 % / 1.9221 % ||T1||/||T2|| : 7.1294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.321068 | | 3 1 | 3 2 | 14 | | 0.923630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028610 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049009 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054024 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046089 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.056032 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198061 Printed all double excitations greater than 0.027781 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= 0.262157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162806 4.430181 2 0.262155 7.133607 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.686238182955501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4757 % Double Excitation Contribution (+/-): 0.0086 % / 1.5157 % ||T1||/||T2|| : 8.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.698482 | | 3 1 | 2 2 | 13 | | -0.618833 | | 3 1 | 3 2 | 14 | | 0.256962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032713 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040655 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034549 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045198 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039944 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025134 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031213 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027130 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033346 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9767 % Double Excitation Contribution (+/-): 0.0068 % / 2.0165 % ||T1||/||T2|| : 6.9587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.691043 | | 3 1 | 2 2 | 13 | | 0.636321 | | 3 1 | 4 2 | 15 | | 0.236723 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037771 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046571 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039993 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.054460 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046222 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030786 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037937 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030582 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039123 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028449 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162804 4.430119 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.785589532345341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4757 % Double Excitation Contribution (+/-): 0.0086 % / 1.5157 % ||T1||/||T2|| : 8.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.698482 | | 3 1 | 2 2 | 13 | | -0.618833 | | 3 1 | 3 2 | 14 | | 0.256962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032713 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040655 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034549 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045198 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039944 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025134 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031213 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027130 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033346 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024692 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.718704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3429872933 9.3331590183 2 0.5831816049 15.8691787159 3 0.7117674677 19.3681780307 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.605406118836918 @@ 4 2 -7.365211807252182 @@ 4 3 -7.236625944516716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1074 % Double Excitation Contribution : 8.8926 % ||T1||/||T2|| : 3.2008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.950311 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099585 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120060 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105974 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.131982 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116784 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.063914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.190900 Printed all double excitations greater than 0.059641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6252 % Double Excitation Contribution : 97.3748 % ||T1||/||T2|| : 0.1642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.055100 | | 4 1 | 2 2 | 6 | | -0.049411 | | 4 1 | 3 2 | 7 | | -0.143938 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.293493 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.361879 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.213374 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.361879 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.395077 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.241113 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.213374 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.241113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8589 Printed all single excitations greater than 0.032405 Printed all double excitations greater than 0.197357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1421 % Double Excitation Contribution : 92.8579 % ||T1||/||T2|| : 0.2773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.123249 | | 4 1 | 3 2 | 7 | | 0.233356 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.471756 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.233505 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.233574 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.425957 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.210930 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.220468 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.210935 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.220465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8769 Printed all single excitations greater than 0.053450 Printed all double excitations greater than 0.192726 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= 0.711767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342988 9.333167 2 0.583194 15.869507 3 0.711779 19.368495 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.236614306513108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1074 % Double Excitation Contribution : 8.8926 % ||T1||/||T2|| : 3.2008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.950311 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099585 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120060 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105975 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.131982 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116784 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.063914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.190900 Printed all double excitations greater than 0.059641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6253 % Double Excitation Contribution : 97.3747 % ||T1||/||T2|| : 0.1642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.055098 | | 4 1 | 2 2 | 6 | | -0.049413 | | 4 1 | 3 2 | 7 | | -0.143941 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.293487 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.361876 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.213373 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.361876 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.395082 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.241115 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.213373 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.241115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8589 Printed all single excitations greater than 0.032406 Printed all double excitations greater than 0.197357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1420 % Double Excitation Contribution : 92.8580 % ||T1||/||T2|| : 0.2773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.123248 | | 4 1 | 3 2 | 7 | | 0.233354 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.471760 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.233509 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.233578 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.425952 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.210927 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.220466 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.210932 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.220463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8769 Printed all single excitations greater than 0.053449 Printed all double excitations greater than 0.192726 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= 0.583194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342993 9.333328 2 0.583409 15.875379 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= 0.583409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342993 9.333327 2 0.583409 15.875369 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.364984318454198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1116 % Double Excitation Contribution : 8.8884 % ||T1||/||T2|| : 3.2017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.950334 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099549 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120019 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105950 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.131955 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116775 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.063918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.190905 Printed all double excitations greater than 0.059627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6294 % Double Excitation Contribution : 97.3706 % ||T1||/||T2|| : 0.1643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.055081 | | 4 1 | 2 2 | 6 | | -0.049473 | | 4 1 | 3 2 | 7 | | -0.144070 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.293407 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.361805 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.213435 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.361805 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.395035 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.241166 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.213435 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.241166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8588 Printed all single excitations greater than 0.032431 Printed all double excitations greater than 0.197353 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343003 9.333598 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.605389988701020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1193 % Double Excitation Contribution : 8.8807 % ||T1||/||T2|| : 3.2032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.950375 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099471 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.119948 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105895 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.131907 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116750 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.063915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.190913 Printed all double excitations greater than 0.059601 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.704659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3429574951 9.3323481669 2 0.5743862033 15.6298436633 3 0.6970706865 18.9682582730 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.605435917075791 @@ 4 2 -7.374007208865677 @@ 4 3 -7.251322725636116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9102 % Double Excitation Contribution (+/-): 0.0068 % / 2.0830 % ||T1||/||T2|| : 6.8448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984663 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050678 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061299 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053297 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.067636 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060413 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.032579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0154 % / 99.9846 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.294802 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.367510 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.221152 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.367510 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.413197 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.255562 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.221152 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.255562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8696 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8062 % Double Excitation Contribution (+/-): 0.0085 % / 99.1854 % ||T1||/||T2|| : 0.0902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.068724 | | 4 1 | 3 2 | 7 | | -0.055273 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.508352 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.278932 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.335936 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.508352 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.278932 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.335936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.017957 Printed all double excitations greater than 0.199192 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= 0.697071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342957 9.332339 2 0.574400 15.630212 3 0.697084 18.968631 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.251309044390434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9102 % Double Excitation Contribution (+/-): 0.0068 % / 2.0830 % ||T1||/||T2|| : 6.8448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984663 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050678 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061299 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053297 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.067636 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060413 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.032579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0154 % / 99.9846 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.294802 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.367510 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.221152 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.367510 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.413197 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.255562 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.221152 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.255562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8696 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8062 % Double Excitation Contribution (+/-): 0.0085 % / 99.1854 % ||T1||/||T2|| : 0.0902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.068724 | | 4 1 | 3 2 | 7 | | -0.055273 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.508352 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.278932 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.335936 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.508352 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.278932 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.335936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.017957 Printed all double excitations greater than 0.199192 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= 0.574400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342952 9.332202 2 0.574611 15.635973 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= 0.574611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342952 9.332202 2 0.574611 15.635963 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.373782332655368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9102 % Double Excitation Contribution (+/-): 0.0068 % / 2.0830 % ||T1||/||T2|| : 6.8448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984663 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050678 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061299 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053297 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.067636 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060413 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.032579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0154 % / 99.9846 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.294778 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.367483 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.221192 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.367483 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.413161 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.255583 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.221192 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.255583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8696 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342962 9.332470 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.605431429073397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9127 % Double Excitation Contribution (+/-): 0.0068 % / 2.0805 % ||T1||/||T2|| : 6.8491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984676 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050618 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061240 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053255 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.067599 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060400 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.032583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028895 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8901060545 Total MP2 energy: -7.9371792842 Total CC2 energy: -7.9372945934 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1510095 | 4.10918 | 33142.754 | 96.50 | | ^1A1 | 2 | 0.2492734 | 6.78307 | 54709.178 | 96.12 | | ^1A1 | 3 | 0.2706603 | 7.36504 | 59403.078 | 95.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1325950 | 3.60809 | 29101.246 | 99.49 | | ^3A1 | 2 | 0.2257088 | 6.14185 | 49537.353 | 99.28 | | ^3A1 | 3 | 0.2701467 | 7.35107 | 59290.342 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1903708 | 5.18025 | 41781.551 | 95.69 | | ^1B1 | 2 | 0.2768044 | 7.53223 | 60751.534 | 95.71 | | ^1B1 | 3 | 0.3560063 | 9.68742 | 78134.351 | 96.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1671627 | 4.54873 | 36687.973 | 99.47 | | ^3B1 | 2 | 0.2666254 | 7.25525 | 58517.521 | 98.97 | | ^3B1 | 3 | 0.3382663 | 9.20469 | 74240.868 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1903708 | 5.18025 | 41781.551 | 95.69 | | ^1B2 | 2 | 0.2768044 | 7.53223 | 60751.534 | 95.71 | | ^1B2 | 3 | 0.3560063 | 9.68742 | 78134.351 | 96.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1671627 | 4.54873 | 36687.973 | 99.47 | | ^3B2 | 2 | 0.2666254 | 7.25525 | 58517.521 | 98.97 | | ^3B2 | 3 | 0.3382663 | 9.20469 | 74240.868 | 99.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3506350 | 9.54126 | 76955.493 | 95.61 | | ^1A2 | 2 | 0.7177772 | 19.53171 | 157533.892 | 0.05 | | ^1A2 | 3 | 0.7850063 | 21.36111 | 172288.960 | 86.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3511088 | 9.55416 | 77059.472 | 99.21 | | ^3A2 | 2 | 0.7175944 | 19.52674 | 157493.760 | 0.00 | | ^3A2 | 3 | 0.7838679 | 21.33013 | 172039.117 | 99.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7862850947 2 ^1A1 -7.6880212341 3 ^1A1 -7.6666342506 1 ^3A1 -7.8046995608 2 ^3A1 -7.7115858033 3 ^3A1 -7.6671479159 1 ^1B1 -7.7469238372 2 ^1B1 -7.6604902345 3 ^1B1 -7.5812882934 1 ^3B1 -7.7701318853 2 ^3B1 -7.6706691482 3 ^3B1 -7.5990283054 1 ^1B2 -7.7469238372 2 ^1B2 -7.6604902345 3 ^1B2 -7.5812882934 1 ^3B2 -7.7701318853 2 ^3B2 -7.6706691482 3 ^3B2 -7.5990283054 1 ^1A2 -7.5866595648 2 ^1A2 -7.2195173593 3 ^1A2 -7.1522883228 1 ^3A2 -7.5861858006 2 ^3A2 -7.2197002139 3 ^3A2 -7.1534266907 Total SCF energy: -7.8901060545 Total RSTAR energy: -7.9372945934 Total CCSD energy: -7.9482388081 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1433639 | 3.90113 | 31464.731 | 92.00 | | ^1A1 | 2 | 0.2419362 | 6.58342 | 53098.849 | 91.89 | | ^1A1 | 3 | 0.2658210 | 7.23336 | 58340.962 | 92.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1303478 | 3.54694 | 28608.027 | 98.83 | | ^3A1 | 2 | 0.2223791 | 6.05124 | 48806.573 | 98.44 | | ^3A1 | 3 | 0.2649741 | 7.21031 | 58155.091 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1825333 | 4.96699 | 40061.439 | 91.25 | | ^1B1 | 2 | 0.2711639 | 7.37875 | 59513.606 | 91.89 | | ^1B1 | 3 | 0.3469744 | 9.44165 | 76152.086 | 91.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1628797 | 4.43218 | 35747.964 | 98.51 | | ^3B1 | 2 | 0.2622558 | 7.13634 | 57558.501 | 98.02 | | ^3B1 | 3 | 0.3319181 | 9.03195 | 72847.609 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1825333 | 4.96699 | 40061.439 | 91.25 | | ^1B2 | 2 | 0.2711639 | 7.37875 | 59513.606 | 91.89 | | ^1B2 | 3 | 0.3469744 | 9.44165 | 76152.086 | 91.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1628797 | 4.43218 | 35747.964 | 98.51 | | ^3B2 | 2 | 0.2622558 | 7.13634 | 57558.501 | 98.02 | | ^3B2 | 3 | 0.3319181 | 9.03195 | 72847.609 | 98.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3431478 | 9.33753 | 75312.241 | 91.28 | | ^1A2 | 2 | 0.5905247 | 16.06899 | 129605.183 | 2.85 | | ^1A2 | 3 | 0.7187036 | 19.55692 | 157737.214 | 8.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3430459 | 9.33475 | 75289.881 | 97.96 | | ^3A2 | 2 | 0.5819726 | 15.83628 | 127728.231 | 0.00 | | ^3A2 | 3 | 0.7046588 | 19.17474 | 154654.726 | 0.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8048749446 2 ^1A1 -7.7063026480 3 ^1A1 -7.6824178246 1 ^3A1 -7.8178910465 2 ^3A1 -7.7258596962 3 ^3A1 -7.6832647155 1 ^1B1 -7.7657054606 2 ^1B1 -7.6770748634 3 ^1B1 -7.6012643715 1 ^3B1 -7.7853590999 2 ^3B1 -7.6859829786 3 ^3B1 -7.6163206754 1 ^1B2 -7.7657054606 2 ^1B2 -7.6770748634 3 ^1B2 -7.6012643715 1 ^3B2 -7.7853590999 2 ^3B2 -7.6859829786 3 ^3B2 -7.6163206754 1 ^1A2 -7.6050909881 2 ^1A2 -7.3577141384 3 ^1A2 -7.2295351724 1 ^3A2 -7.6051928674 2 ^3A2 -7.3662661623 3 ^3A2 -7.2435800233 Total SCF energy: -7.8901060545 Total RSTAR energy: -7.9482388081 Total CC3 energy: -7.9483934122 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1430511 | 3.89262 | 31396.085 | 91.79 | | ^1A1 | 2 | 0.2417828 | 6.57925 | 53065.195 | 91.76 | | ^1A1 | 3 | 0.2656864 | 7.22969 | 58311.425 | 92.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1303608 | 3.54730 | 28610.887 | 98.81 | | ^3A1 | 2 | 0.2223419 | 6.05023 | 48798.405 | 98.41 | | ^3A1 | 3 | 0.2648519 | 7.20699 | 58128.279 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1823214 | 4.96122 | 40014.919 | 91.08 | | ^1B1 | 2 | 0.2710131 | 7.37464 | 59480.501 | 91.73 | | ^1B1 | 3 | 0.3468444 | 9.43812 | 76123.550 | 91.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1628039 | 4.43012 | 35731.321 | 98.48 | | ^3B1 | 2 | 0.2621552 | 7.13361 | 57536.422 | 97.98 | | ^3B1 | 3 | 0.3318401 | 9.02983 | 72830.487 | 98.07 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1823214 | 4.96122 | 40014.919 | 91.08 | | ^1B2 | 2 | 0.2710131 | 7.37464 | 59480.501 | 91.73 | | ^1B2 | 3 | 0.3468444 | 9.43812 | 76123.550 | 91.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1628039 | 4.43012 | 35731.321 | 98.48 | | ^3B2 | 2 | 0.2621552 | 7.13361 | 57536.422 | 97.98 | | ^3B2 | 3 | 0.3318401 | 9.02983 | 72830.487 | 98.07 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3430034 | 9.33360 | 75280.549 | 91.12 | | ^1A2 | 2 | 0.5834091 | 15.87537 | 128043.495 | 2.63 | | ^1A2 | 3 | 0.7117791 | 19.36849 | 156217.455 | 7.14 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3429620 | 9.33247 | 75271.454 | 97.91 | | ^3A2 | 2 | 0.5746111 | 15.63596 | 126112.554 | 0.00 | | ^3A2 | 3 | 0.6970844 | 18.96863 | 152992.333 | 0.81 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8053423229 2 ^1A1 -7.7066105902 3 ^1A1 -7.6827070092 1 ^3A1 -7.8180326163 2 ^3A1 -7.7260515186 3 ^3A1 -7.6835414834 1 ^1B1 -7.7660720236 2 ^1B1 -7.6773803077 3 ^1B1 -7.6015489933 1 ^3B1 -7.7855895323 2 ^3B1 -7.6862381830 3 ^3B1 -7.6165532940 1 ^1B2 -7.7660720236 2 ^1B2 -7.6773803077 3 ^1B2 -7.6015489933 1 ^3B2 -7.7855895323 2 ^3B2 -7.6862381830 3 ^3B2 -7.6165532940 1 ^1A2 -7.6053899887 2 ^1A2 -7.3649843185 3 ^1A2 -7.2366143065 1 ^3A2 -7.6054314291 2 ^3A2 -7.3737823327 3 ^3A2 -7.2513090444 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 632.459 106.813 Date and time (Linux) : Wed Oct 9 17:24:08 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 33 seconds Total wall time used in DALTON: 1 minute 47 seconds Date and time (Linux) : Wed Oct 9 17:24:08 2019 Host name : nazare064.cluster