************************************************************************ *************** 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) : Sat Jan 18 07:26:54 2020 Host name : nazare109 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ 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 3.400 ******************************************************************* *********** 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-pVQZ" 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-pVQZ" 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 -0.42705354 Isotope 1 1 : 0.00000000 0.00000000 2.97294646 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-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 4.0000 120 105 ---------------------------------------------------------------------- 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 -0.4270535393 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.9729464607 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.799203 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.852682 0.000000 1.000000 0.000000 IC 2.852682 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 177159.24 MHz ( 5.909396 cm-1) @ Nuclear repulsion energy : 0.882352941176 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 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 1.69178584 4.30009042 14.34355770 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 2.53 seconds Total CPU time used in HERMIT: 2.83 seconds Total wall time used in HERMIT: 0.73 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 -2.480520 -0.575847 -0.172381 -0.075252 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) : Sat Jan 18 07:26:55 2020 Host name : nazare109 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 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** 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 -Implicit frozen core calculation -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 0.87 seconds WALL time used in FORMSUP is 0.30 seconds @ 1 -7.92496172217 7.75D-01 -7.92D+00 2 0 0 0 Virial theorem: -V/T = 1.965517 @ MULPOP Li 0.67; H -0.67; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97906927668 1.64D-01 -5.41D-02 2 0 0 0 Virial theorem: -V/T = 2.000480 @ MULPOP Li 0.47; H -0.47; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98336818432 2.57D-02 -4.30D-03 2 0 0 0 Virial theorem: -V/T = 2.007263 @ MULPOP Li 0.37; H -0.37; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98353768432 4.49D-03 -1.70D-04 2 0 0 0 Virial theorem: -V/T = 2.007870 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 5 -7.98354735426 1.26D-03 -9.67D-06 2 0 0 0 Virial theorem: -V/T = 2.007796 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 6 -7.98354842417 2.46D-04 -1.07D-06 2 0 0 0 Virial theorem: -V/T = 2.007768 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 7 -7.98354845950 3.81D-05 -3.53D-08 2 0 0 0 Virial theorem: -V/T = 2.007763 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 8 -7.98354846020 3.06D-06 -6.99D-10 2 0 0 0 Virial theorem: -V/T = 2.007763 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 9 -7.98354846020 2.86D-07 -2.97D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.983548460202 2.86D-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 -2.46405405 -0.29041328 -0.00809909 0.05033827 0.05854358 0.13785720 0.16485997 0.17323020 0.23188260 0.31159705 0.39198701 0.40298474 0.45161245 0.50274560 0.55505561 0.64229465 0.71873985 0.81191785 0.95435480 0.98521863 1.20921210 1.23181451 2 B1 0.02798467 0.09658077 0.17286827 0.27569545 0.45528009 0.48305935 0.49287392 0.64796306 0.91599459 0.99476294 1.23597702 1.29991721 1.33486147 1.44387976 1.47172475 1.96593756 2.27141096 3.03058908 4.29450020 4.84476573 3 B2 0.02798467 0.09658077 0.17286827 0.27569545 0.45528009 0.48305935 0.49287392 0.64796306 0.91599459 0.99476294 1.23597702 1.29991721 1.33486147 1.44387976 1.47172475 1.96593756 2.27141096 3.03058908 4.29450020 4.84476573 4 A2 0.16485997 0.45161245 0.50274560 0.98521863 1.23181451 1.23510304 1.34847525 1.95933038 2.48439280 6.31679615 8.46494233 E(LUMO) : -0.00809909 au (symmetry 1) - E(HOMO) : -0.29041328 au (symmetry 1) ------------------------------------------ gap : 0.28231419 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.387 0.429 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.983548460202 @ Nuclear repulsion: 0.882352941176 @ Electronic energy: -8.865901401378 @ Final gradient norm: 0.000000286267 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare109 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 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 1.0023 -0.0052 -0.0072 -0.0547 0.0139 -0.0292 -0.0000 2 Li :s 0.0083 0.1587 -0.1107 0.0390 0.0521 -0.0264 -0.0000 3 Li :s 0.0243 0.0327 -7.7938 -35.1165 8.0895 -21.2088 -0.0000 4 Li :s -0.0053 0.3886 13.7205 62.6758 -14.3690 36.9710 0.0000 5 Li :s 0.0003 0.0385 -2.1028 -6.5177 1.7925 -2.7656 -0.0000 6 Li :pz -0.0203 0.0521 0.0326 -0.0322 -0.0289 0.0209 0.0000 7 Li :pz 0.0403 0.1135 0.1119 0.0297 0.2299 -0.2044 -0.0000 8 Li :pz 0.0031 0.0701 0.0743 -0.7134 -1.3810 1.0755 0.0000 9 Li :pz -0.0007 0.0118 0.4629 0.4128 1.5295 -0.6158 -0.0000 10 Li :dxx -0.0001 -0.0038 0.0258 0.0662 0.0324 0.1907 -0.3967 11 Li :dyy -0.0001 -0.0038 0.0258 0.0662 0.0324 0.1907 0.3967 12 Li :dzz -0.0007 0.0074 -0.0015 0.0770 -0.1095 -0.2964 -0.0000 13 Li :dxx -0.0052 -0.0052 -0.1223 -0.3385 -0.1455 -0.8751 1.7779 14 Li :dyy -0.0052 -0.0052 -0.1223 -0.3385 -0.1455 -0.8751 -1.7779 15 Li :dzz -0.0065 -0.0049 0.0038 -0.3649 0.5270 1.3169 0.0000 16 Li :dxx 0.0005 -0.0353 -1.4844 -6.8577 1.6763 -3.8039 -0.8967 17 Li :dyy 0.0005 -0.0353 -1.4844 -6.8577 1.6763 -3.8039 0.8967 18 Li :dzz 0.0005 -0.0173 -1.5594 -6.8207 1.3435 -5.0321 -0.0000 19 Li :fxxz -0.0026 -0.0012 -0.0015 -0.0088 -0.0213 0.0213 -0.0143 20 Li :fyyz -0.0026 -0.0012 -0.0015 -0.0088 -0.0213 0.0213 0.0143 21 Li :fzzz -0.0028 0.0025 0.0000 -0.0058 -0.0111 0.0159 0.0000 22 Li :fxxz -0.0036 -0.0029 0.0046 0.0147 0.0400 -0.0644 0.0444 23 Li :fyyz -0.0036 -0.0029 0.0046 0.0147 0.0400 -0.0644 -0.0444 24 Li :fzzz -0.0034 -0.0004 0.0048 0.0156 0.0423 -0.0333 -0.0000 25 Li :g500 0.0003 -0.0002 0.0060 0.0110 0.0142 0.0581 -0.1355 26 Li :g500 0.0005 -0.0005 0.0120 0.0221 0.0284 0.1162 0.0000 27 Li :g500 0.0008 0.0001 0.0024 0.0250 -0.0219 -0.0495 -0.1351 28 Li :g500 0.0003 -0.0002 0.0060 0.0110 0.0142 0.0581 0.1355 29 Li :g500 0.0008 0.0001 0.0024 0.0250 -0.0219 -0.0495 0.1351 30 Li :g500 0.0004 0.0013 -0.0032 0.0148 -0.0330 -0.1076 -0.0000 31 H :s 0.0041 0.7459 0.1242 -0.0460 -0.1601 -0.2039 0.0000 32 H :s -0.0005 -0.0312 -0.0006 0.0107 0.0321 0.0319 0.0000 33 H :s -0.0007 -0.0963 -0.0345 -0.0532 -0.1608 -0.0510 -0.0000 34 H :s -0.0012 0.0615 0.0511 0.0492 0.2139 0.1743 0.0000 35 H :pz 0.0011 -0.0006 0.0063 0.0086 0.0232 0.0367 -0.0000 36 H :pz -0.0043 -0.0043 -0.0238 -0.0335 -0.0851 -0.1410 0.0000 37 H :pz 0.0000 -0.0061 0.0132 0.0177 0.0623 0.0602 -0.0000 44 H :fxxz 0.0005 0.0001 0.0023 0.0031 0.0084 0.0132 -0.0002 45 H :fyyz 0.0005 0.0001 0.0023 0.0031 0.0084 0.0132 0.0002 46 H :fzzz 0.0004 0.0001 0.0024 0.0034 0.0088 0.0145 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0914 0.0199 0.0290 -0.0058 0.0106 2 Li :s 0.3548 0.0067 0.0581 0.1024 0.3013 3 Li :s 62.8794 9.4131 20.5411 -39.7427 -58.6336 4 Li :s -107.7734 -18.9156 -31.8671 71.0022 101.4079 5 Li :s 7.1279 1.3162 1.6367 -3.4814 -4.8836 6 Li :pz -0.0227 0.0391 0.0971 -0.0187 0.0040 7 Li :pz -0.4399 0.6603 1.8837 0.6758 0.0666 8 Li :pz 0.8117 -4.4674 0.8692 1.1681 -1.0609 9 Li :pz -0.3113 1.1026 0.2702 -0.0704 0.2275 10 Li :dxx -0.0360 0.1640 -0.0972 0.2258 -0.4090 11 Li :dyy -0.0360 0.1640 -0.0972 0.2258 -0.4090 12 Li :dzz -0.1583 -0.3790 0.3383 -0.7214 0.2425 13 Li :dxx 0.2348 -0.7494 0.4746 -1.1706 1.8004 14 Li :dyy 0.2348 -0.7494 0.4746 -1.1706 1.8004 15 Li :dzz 0.7846 1.7437 -1.4514 3.5587 -1.3157 16 Li :dxx 12.5618 2.4647 3.7338 -8.4741 -12.9617 17 Li :dyy 12.5618 2.4647 3.7338 -8.4741 -12.9617 18 Li :dzz 12.3107 0.4158 5.6335 -8.8290 -12.4959 19 Li :fxxz 0.0205 -0.0567 -0.0565 -0.0164 -0.0318 20 Li :fyyz 0.0205 -0.0567 -0.0565 -0.0164 -0.0318 21 Li :fzzz 0.0139 -0.0272 -0.0393 0.0095 -0.0271 22 Li :fxxz -0.0536 0.1188 0.1164 -0.0216 0.0786 23 Li :fyyz -0.0536 0.1188 0.1164 -0.0216 0.0786 24 Li :fzzz -0.0437 0.0744 0.2093 0.0684 0.0607 25 Li :g500 0.0071 0.0588 -0.0283 0.0751 -0.1500 26 Li :g500 0.0143 0.1176 -0.0566 0.1503 -0.3001 27 Li :g500 -0.0281 -0.0677 0.0832 -0.1971 -0.0693 28 Li :g500 0.0071 0.0588 -0.0283 0.0751 -0.1500 29 Li :g500 -0.0281 -0.0677 0.0832 -0.1971 -0.0693 30 Li :g500 -0.0364 -0.1231 0.1281 -0.2573 0.0804 31 H :s -0.0359 0.3981 -0.3138 0.1228 -0.1118 32 H :s -0.0119 0.1458 -0.0965 -0.0076 0.0415 33 H :s 0.1079 -1.1979 0.7600 0.3354 -0.4176 34 H :s -0.1763 4.3928 -5.4311 -3.3609 1.3470 35 H :pz -0.0135 -0.0248 0.1305 0.2221 -0.0576 36 H :pz 0.0464 0.0853 -0.5032 -0.8444 0.2071 37 H :pz -0.0371 -0.0732 0.3840 0.5625 -0.1493 41 H :dxx -0.0033 0.0555 -0.0531 -0.0375 0.0227 42 H :dyy -0.0033 0.0555 -0.0531 -0.0375 0.0227 43 H :dzz -0.0062 0.0606 -0.0520 -0.0501 0.0318 44 H :fxxz -0.0046 -0.0101 0.0505 0.0819 -0.0210 45 H :fyyz -0.0046 -0.0101 0.0505 0.0819 -0.0210 46 H :fzzz -0.0049 -0.0087 0.0494 0.0851 -0.0215 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0224 0.0724 -0.0278 -0.1046 -0.0295 0.0000 0.0222 2 Li :px 0.1752 -0.2658 -0.0770 -1.6723 -0.1842 -0.0000 0.0896 3 Li :px -0.4057 2.0909 -0.2302 2.8295 0.1705 0.0000 0.0192 4 Li :px 1.1816 -1.3560 0.0889 -0.9879 -0.0470 0.0000 -0.0096 5 Li :dxz -0.0932 -0.0933 -0.7847 -0.1022 1.5983 0.0000 -0.9408 6 Li :dxz 0.4098 0.3859 3.5200 0.5646 -7.3804 0.0000 4.4355 7 Li :dxz -0.2066 -0.3021 -1.7446 -0.0748 1.6266 -0.0000 -0.8547 8 Li :fxxx -0.0083 0.0290 0.0043 0.0753 0.0322 0.0807 0.0596 9 Li :fxyy -0.0083 0.0290 0.0043 0.0753 0.0322 -0.2422 0.0596 10 Li :fxzz -0.0095 0.0256 -0.0261 0.0859 -0.1018 0.0000 -0.2195 11 Li :fxxx 0.0208 -0.0643 -0.0147 -0.1880 -0.1115 -0.2622 -0.1926 12 Li :fxyy 0.0208 -0.0643 -0.0147 -0.1880 -0.1115 0.7867 -0.1926 13 Li :fxzz 0.0237 -0.0558 0.0731 -0.2210 0.4515 0.0000 0.7204 14 Li :g500 -0.0321 -0.0301 -0.2683 -0.0367 0.5569 0.0067 -0.3276 15 Li :g500 -0.0321 -0.0301 -0.2683 -0.0367 0.5569 -0.0202 -0.3276 16 Li :g500 -0.0320 -0.0302 -0.2682 -0.0385 0.5614 -0.0000 -0.3290 17 H :px 0.0024 0.0025 0.0082 -0.0031 -0.0398 0.0000 -0.0343 18 H :px -0.0066 -0.0054 -0.0371 0.0078 0.1422 -0.0000 0.1602 19 H :px 0.0061 0.0124 -0.0171 0.0028 -0.1343 0.0000 -0.1579 21 H :dxz -0.0014 -0.0007 -0.0064 0.0030 0.0131 -0.0000 -0.0116 22 H :fxxx 0.0008 0.0008 0.0037 -0.0009 -0.0153 0.0001 -0.0144 23 H :fxyy 0.0008 0.0008 0.0037 -0.0009 -0.0153 -0.0002 -0.0144 24 H :fxzz 0.0010 0.0006 0.0043 -0.0020 -0.0131 0.0000 -0.0099 Orbital 8 9 10 1 Li :px -0.3428 0.0022 0.0481 2 Li :px 0.1737 -0.3832 0.2268 3 Li :px -2.3719 0.1497 0.0729 4 Li :px 0.6437 -0.0296 -0.0156 5 Li :dxz 0.1537 0.9383 3.0182 6 Li :dxz -0.3713 -4.1787 -11.1666 7 Li :dxz 0.0230 0.2507 1.4353 8 Li :fxxx -0.1709 -0.0024 0.0114 9 Li :fxyy -0.1709 -0.0024 0.0114 10 Li :fxzz -0.1785 0.0560 -0.1177 11 Li :fxxx 0.4799 0.0742 -0.0555 12 Li :fxyy 0.4799 0.0742 -0.0555 13 Li :fxzz 0.5032 -0.6620 0.0967 14 Li :g500 0.0401 0.2941 1.0479 15 Li :g500 0.0401 0.2941 1.0479 16 Li :g500 0.0421 0.3172 1.0566 17 H :px 0.0034 0.9870 -0.1202 18 H :px -0.0075 -3.6264 0.4430 19 H :px -0.0136 2.5119 -0.3009 21 H :dxz -0.0022 0.0075 0.0240 22 H :fxxx 0.0009 0.3669 -0.0454 23 H :fxyy 0.0009 0.3669 -0.0454 24 H :fxzz 0.0025 0.3672 -0.0454 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0224 0.0724 -0.0278 -0.1046 -0.0295 -0.0000 0.0222 2 Li :py 0.1752 -0.2658 -0.0770 -1.6723 -0.1842 0.0000 0.0896 3 Li :py -0.4057 2.0909 -0.2302 2.8295 0.1705 -0.0000 0.0192 4 Li :py 1.1816 -1.3560 0.0889 -0.9879 -0.0470 0.0000 -0.0096 5 Li :dyz -0.0932 -0.0933 -0.7847 -0.1022 1.5983 0.0000 -0.9408 6 Li :dyz 0.4098 0.3859 3.5200 0.5646 -7.3804 -0.0000 4.4355 7 Li :dyz -0.2066 -0.3021 -1.7446 -0.0748 1.6266 0.0000 -0.8547 8 Li :fxxy -0.0083 0.0290 0.0043 0.0753 0.0322 -0.2422 0.0596 9 Li :fyyy -0.0083 0.0290 0.0043 0.0753 0.0322 0.0807 0.0596 10 Li :fyzz -0.0095 0.0256 -0.0261 0.0859 -0.1018 -0.0000 -0.2195 11 Li :fxxy 0.0208 -0.0643 -0.0147 -0.1880 -0.1115 0.7867 -0.1926 12 Li :fyyy 0.0208 -0.0643 -0.0147 -0.1880 -0.1115 -0.2622 -0.1926 13 Li :fyzz 0.0237 -0.0558 0.0731 -0.2210 0.4515 -0.0000 0.7204 14 Li :g500 -0.0321 -0.0301 -0.2683 -0.0367 0.5569 -0.0202 -0.3276 15 Li :g500 -0.0321 -0.0301 -0.2683 -0.0367 0.5569 0.0067 -0.3276 16 Li :g500 -0.0320 -0.0302 -0.2682 -0.0385 0.5614 0.0000 -0.3290 17 H :py 0.0024 0.0025 0.0082 -0.0031 -0.0398 0.0000 -0.0343 18 H :py -0.0066 -0.0054 -0.0371 0.0078 0.1422 -0.0000 0.1602 19 H :py 0.0061 0.0124 -0.0171 0.0028 -0.1343 -0.0000 -0.1579 21 H :dyz -0.0014 -0.0007 -0.0064 0.0030 0.0131 -0.0000 -0.0116 22 H :fxxy 0.0008 0.0008 0.0037 -0.0009 -0.0153 -0.0002 -0.0144 23 H :fyyy 0.0008 0.0008 0.0037 -0.0009 -0.0153 0.0001 -0.0144 24 H :fyzz 0.0010 0.0006 0.0043 -0.0020 -0.0131 0.0000 -0.0099 Orbital 8 9 10 1 Li :py -0.3428 0.0022 0.0481 2 Li :py 0.1737 -0.3832 0.2268 3 Li :py -2.3719 0.1497 0.0729 4 Li :py 0.6437 -0.0296 -0.0156 5 Li :dyz 0.1537 0.9383 3.0182 6 Li :dyz -0.3713 -4.1787 -11.1666 7 Li :dyz 0.0230 0.2507 1.4353 8 Li :fxxy -0.1709 -0.0024 0.0114 9 Li :fyyy -0.1709 -0.0024 0.0114 10 Li :fyzz -0.1785 0.0560 -0.1177 11 Li :fxxy 0.4799 0.0742 -0.0555 12 Li :fyyy 0.4799 0.0742 -0.0555 13 Li :fyzz 0.5032 -0.6620 0.0967 14 Li :g500 0.0401 0.2941 1.0479 15 Li :g500 0.0401 0.2941 1.0479 16 Li :g500 0.0421 0.3172 1.0566 17 H :py 0.0034 0.9870 -0.1202 18 H :py -0.0075 -3.6264 0.4430 19 H :py -0.0136 2.5119 -0.3009 21 H :dyz -0.0022 0.0075 0.0240 22 H :fxxy 0.0009 0.3669 -0.0454 23 H :fyyy 0.0009 0.3669 -0.0454 24 H :fyzz 0.0025 0.3672 -0.0454 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.7935 -1.6833 -0.7783 3.1006 0.0000 0.0895 0.2369 2 Li :dxy 3.5558 7.8081 3.6797 -11.5226 -0.0000 -0.3510 -0.8490 3 Li :dxy -1.7934 -1.6756 -0.7200 1.4506 0.0000 0.0394 0.0893 4 Li :fxyz -0.0286 0.1508 -0.3654 -0.1449 0.0000 0.4449 1.5239 5 Li :fxyz 0.0889 -0.5733 1.1476 0.0814 -0.0000 -0.3291 -0.9801 6 Li :g500 -0.2710 -0.5878 -0.2702 1.0738 0.2887 0.1382 0.0546 7 Li :g500 -0.2710 -0.5878 -0.2702 1.0738 -0.2887 0.1382 0.0546 8 Li :g500 -0.2703 -0.5787 -0.2995 1.0771 -0.0000 -0.5963 0.2491 10 H :dxy -0.0020 0.0053 -0.0100 0.0001 -0.0000 -0.0041 0.0471 11 H :fxyz -0.0003 -0.0002 -0.0018 0.0010 -0.0000 -0.0125 0.0051 Orbital 8 9 10 1 Li :dxy -0.8343 0.0070 0.0809 2 Li :dxy 9.9672 0.0935 -0.3291 3 Li :dxy -0.9639 -0.0029 0.0310 4 Li :fxyz 0.0058 -0.1944 0.1414 5 Li :fxyz -0.0063 -0.0812 -0.0679 6 Li :g500 -1.1003 0.0156 0.0237 7 Li :g500 -1.1003 0.0156 0.0237 8 Li :g500 -1.1006 -0.2861 0.1056 9 H :dxy 0.0007 -0.1508 -0.0379 10 H :dxy -0.0055 1.1852 -0.0509 11 H :fxyz -0.0029 0.0091 1.0097 Total CPU time used in SIRIUS : 1.49 seconds Total wall time used in SIRIUS : 0.45 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare109 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4641 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster MP2 energy : -8.0125556906920892 Iter. 1: Coupled cluster CC2 energy : -8.0125509817195848 Iter. 2: Coupled cluster CC2 energy : -8.0126756296025974 Iter. 3: Coupled cluster CC2 energy : -8.0126846044649511 Iter. 4: Coupled cluster CC2 energy : -8.0126820962945686 Iter. 5: Coupled cluster CC2 energy : -8.0126829273469031 Iter. 6: Coupled cluster CC2 energy : -8.0126831079193330 Iter. 7: Coupled cluster CC2 energy : -8.0126830747785807 Iter. 8: Coupled cluster CC2 energy : -8.0126830757911431 CC2 energy converged to within 0.10D-07 is -8.012683075791 Final 2-norm of the CC vector function: 3.18871424D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9835484602 Total MP2 energy: -8.0125556907 Total CC2 energy: -8.0126830758 +--------------------------------------------+ ! 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: 1700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1328499250 3.6150303525 2 0.2192527313 5.9661703118 3 0.2343550408 6.3771250555 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.879833150751492 @@ 1 2 -7.793430344443916 @@ 1 3 -7.778328035037931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2939 % Double Excitation Contribution : 4.7061 % ||T1||/||T2|| : 4.4999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.878220 | | 1 1 | 2 1 | 2 | | -0.367829 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.093565 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072478 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.092625 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.064238 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.060452 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.059502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195237 Printed all double excitations greater than 0.043387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7193 % Double Excitation Contribution : 4.2807 % ||T1||/||T2|| : 4.7287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.226195 | | 1 1 | 2 1 | 2 | | 0.699556 | | 1 1 | 3 1 | 3 | | -0.599574 | | 1 1 | 6 1 | 6 | | 0.213911 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.066034 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.072704 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.063084 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.048997 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.059290 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.056853 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.057246 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.050966 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.045142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.195673 Printed all double excitations greater than 0.041380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8249 % Double Excitation Contribution : 4.1751 % ||T1||/||T2|| : 4.7908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.359253 | | 1 1 | 2 1 | 2 | | 0.491932 | | 1 1 | 3 1 | 3 | | 0.739168 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048311 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.047673 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.069329 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.045144 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.072971 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.055670 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.061660 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.055341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195780 Printed all double excitations greater than 0.040866 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1123747256 3.0578718333 2 0.2038810102 5.5478845015 3 0.2233741774 6.0783205634 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.900308350209739 @@ 1 2 -7.808802065595782 @@ 1 3 -7.789308898407899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4758 % Double Excitation Contribution (+/-): 0.0000 % / 0.5242 % ||T1||/||T2|| : 13.7762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.826796 | | 1 1 | 2 1 | 2 | | -0.346711 | | 1 1 | 3 1 | 3 | | -0.287120 | | 1 1 | 4 1 | 4 | | -0.203310 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025130 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.026626 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025274 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.028226 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.016002 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.017312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2387 % Double Excitation Contribution (+/-): 0.0000 % / 0.7613 % ||T1||/||T2|| : 11.4171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | -0.427724 | | 1 1 | 3 1 | 3 | | 0.780559 | | 1 1 | 4 1 | 4 | | 0.231622 | | 1 1 | 7 1 | 7 | | -0.250544 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041842 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.018680 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027434 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.019719 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.024678 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9087 % Double Excitation Contribution (+/-): 0.0000 % / 1.0913 % ||T1||/||T2|| : 9.5202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.515827 | | 1 1 | 2 1 | 2 | | 0.654583 | | 1 1 | 4 1 | 4 | | 0.339195 | | 1 1 | 6 1 | 6 | | 0.296616 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042364 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.042878 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036404 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025847 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.024434 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.028545 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.024750 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.024888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020893 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1687215267 4.5911462874 2 0.2456592605 6.6847285223 3 0.2927869742 7.9671388477 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.843961549095453 @@ 2 2 -7.767023815285870 @@ 2 3 -7.719896101552976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8438 % Double Excitation Contribution : 5.1562 % ||T1||/||T2|| : 4.2888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.796235 | | 2 1 | 2 1 | 2 | | 0.510207 | | 2 1 | 3 1 | 3 | | -0.196117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.088440 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.079793 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070095 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060009 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061777 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.059338 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.049291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194776 Printed all double excitations greater than 0.045414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1624 % Double Excitation Contribution : 4.8376 % ||T1||/||T2|| : 4.4353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.548583 | | 2 1 | 2 1 | 2 | | 0.768235 | | 2 1 | 4 1 | 4 | | -0.227472 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059559 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067169 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.051989 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.046249 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078768 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.071388 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062805 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.056101 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7016 % Double Excitation Contribution : 4.2984 % ||T1||/||T2|| : 4.7186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.948791 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.073282 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082708 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.067068 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.083201 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.071901 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.043817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195654 Printed all double excitations greater than 0.041465 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1552787641 4.2253501087 2 0.2413283512 6.5668784852 3 0.2769381669 7.5358708615 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.857404311723593 @@ 2 2 -7.771354724594210 @@ 2 3 -7.735744908907911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3365 % Double Excitation Contribution (+/-): 0.0000 % / 0.6635 % ||T1||/||T2|| : 12.2355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.736787 | | 2 1 | 2 1 | 2 | | 0.550382 | | 2 1 | 3 1 | 3 | | -0.328412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029120 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029498 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.023330 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.024928 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.025187 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.016769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9003 % Double Excitation Contribution (+/-): 0.0000 % / 1.0997 % ||T1||/||T2|| : 9.4835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.655906 | | 2 1 | 2 1 | 2 | | 0.663574 | | 2 1 | 3 1 | 3 | | -0.239221 | | 2 1 | 4 1 | 4 | | -0.216406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036624 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037345 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028046 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030756 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030358 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030721 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030484 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.023100 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.023276 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.022621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1352 % Double Excitation Contribution (+/-): 0.0000 % / 0.8648 % ||T1||/||T2|| : 10.7067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.398853 | | 2 1 | 3 1 | 3 | | 0.878217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.020567 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022488 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019208 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.019960 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.037325 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.032903 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.026254 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.023862 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.029424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018599 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1687215267 4.5911462874 2 0.2456592605 6.6847285223 3 0.2927869742 7.9671388477 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.843961549095450 @@ 3 2 -7.767023815285865 @@ 3 3 -7.719896101552972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8438 % Double Excitation Contribution : 5.1562 % ||T1||/||T2|| : 4.2888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.796235 | | 3 1 | 2 1 | 2 | | 0.510207 | | 3 1 | 3 1 | 3 | | -0.196117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.088440 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.079793 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.070095 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060009 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061777 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.059338 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.049291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194776 Printed all double excitations greater than 0.045414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1624 % Double Excitation Contribution : 4.8376 % ||T1||/||T2|| : 4.4353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.548583 | | 3 1 | 2 1 | 2 | | 0.768235 | | 3 1 | 4 1 | 4 | | -0.227472 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059559 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.067169 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.051989 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.046249 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078768 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.071388 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062805 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.056101 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7016 % Double Excitation Contribution : 4.2984 % ||T1||/||T2|| : 4.7186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.948791 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.073282 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082708 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.067068 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.083201 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.071901 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.043817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195654 Printed all double excitations greater than 0.041465 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1552787641 4.2253501087 2 0.2413283512 6.5668784852 3 0.2769381669 7.5358708615 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.857404311723593 @@ 3 2 -7.771354724594204 @@ 3 3 -7.735744908907908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3365 % Double Excitation Contribution (+/-): 0.0000 % / 0.6635 % ||T1||/||T2|| : 12.2355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.736787 | | 3 1 | 2 1 | 2 | | 0.550382 | | 3 1 | 3 1 | 3 | | -0.328412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029120 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029498 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.023330 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.024928 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.025187 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.016769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9003 % Double Excitation Contribution (+/-): 0.0000 % / 1.0997 % ||T1||/||T2|| : 9.4835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.655906 | | 3 1 | 2 1 | 2 | | 0.663574 | | 3 1 | 3 1 | 3 | | -0.239221 | | 3 1 | 4 1 | 4 | | -0.216406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036624 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037345 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028046 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030756 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.030358 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030721 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030484 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.023100 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.023276 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.022621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1352 % Double Excitation Contribution (+/-): 0.0000 % / 0.8648 % ||T1||/||T2|| : 10.7067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.398853 | | 3 1 | 3 1 | 3 | | 0.878217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.020567 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022488 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019208 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.019960 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.037325 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.032903 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.026254 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.023862 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.029424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.018599 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2902873558 7.8991207686 2 0.5529090129 15.0454195829 3 0.5733174767 15.6007621326 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.722395720040456 @@ 4 2 -7.459774062900599 @@ 4 3 -7.439365599098847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1629 % Double Excitation Contribution : 4.8371 % ||T1||/||T2|| : 4.4355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.967010 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.097375 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.091539 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.082351 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.071697 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.073767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195103 Printed all double excitations greater than 0.043987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3743 % Double Excitation Contribution : 5.6257 % ||T1||/||T2|| : 4.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.815408 | | 4 1 | 3 1 | 3 | | 0.509723 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.051659 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.080150 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.070622 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.066112 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.054468 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.058330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194293 Printed all double excitations greater than 0.047437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8662 % Double Excitation Contribution : 5.1338 % ||T1||/||T2|| : 4.2987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.521878 | | 4 1 | 3 1 | 3 | | -0.818369 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.054187 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.049520 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.058597 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.049307 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.060415 | | 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.058567 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.056904 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.055593 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.053677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.194799 Printed all double excitations greater than 0.045316 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 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 0.2914620143 7.9310848540 2 0.5546518380 15.0928442653 3 0.5719852098 15.5645093051 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.721221061480992 @@ 4 2 -7.458031237837282 @@ 4 3 -7.440697866033139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0446 % Double Excitation Contribution (+/-): 0.0000 % / 0.9554 % ||T1||/||T2|| : 10.1816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985776 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.043622 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.042534 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.034896 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.035432 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.035764 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.020141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0878 % Double Excitation Contribution (+/-): 0.0000 % / 0.9122 % ||T1||/||T2|| : 10.4224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.766891 | | 4 1 | 3 1 | 3 | | 0.618865 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.034172 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.031326 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.028384 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024760 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.025670 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.019898 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.019792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0941 % Double Excitation Contribution (+/-): 0.0000 % / 0.9059 % ||T1||/||T2|| : 10.4588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.624422 | | 4 1 | 3 1 | 3 | | 0.770990 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.030378 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.027689 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024129 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.021974 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.022497 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.028573 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.026434 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.022673 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.021288 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.023395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019036 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 : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -8.0126830757911431 Iter. 1: Coupled cluster CCSD energy : -8.0175792077318775 Iter. 2: Coupled cluster CCSD energy : -8.0204343311206721 Iter. 3: Coupled cluster CCSD energy : -8.0205642492874638 Iter. 4: Coupled cluster CCSD energy : -8.0206192417687454 Iter. 5: Coupled cluster CCSD energy : -8.0206410946662157 Iter. 6: Coupled cluster CCSD energy : -8.0206416236483147 Iter. 7: Coupled cluster CCSD energy : -8.0206395034379270 Iter. 8: Coupled cluster CCSD energy : -8.0206416455917253 Iter. 9: Coupled cluster CCSD energy : -8.0206416638032891 Iter. 10: Coupled cluster CCSD energy : -8.0206416475450855 Iter. 11: Coupled cluster CCSD energy : -8.0206416595585441 Iter. 12: Coupled cluster CCSD energy : -8.0206416759228798 Iter. 13: Coupled cluster CCSD energy : -8.0206416811163823 CCSD energy converged to within 0.10D-07 is -8.020641681116 Final 2-norm of the CC vector function: 1.99929370D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9835484602 Total RSTAR energy: -8.0126830758 Total CCSD energy: -8.0206416811 +--------------------------------------------+ ! 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: 1700 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 0.1233653773 3.3569426805 2 0.2121431516 5.7727088055 3 0.2278050814 6.1988915940 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.897276303793898 @@ 1 2 -7.808498529525013 @@ 1 3 -7.792836599751870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3610 % Double Excitation Contribution : 10.6390 % ||T1||/||T2|| : 2.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.844450 | | 1 1 | 2 1 | 2 | | -0.362118 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108770 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090440 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.125289 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.106521 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.098927 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097246 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069909 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.070627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.189062 Printed all double excitations greater than 0.065235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0097 % Double Excitation Contribution : 8.9903 % ||T1||/||T2|| : 3.1817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.196597 | | 1 1 | 2 1 | 2 | | 0.656261 | | 1 1 | 3 1 | 3 | | -0.618703 | | 1 1 | 6 1 | 6 | | 0.209350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073911 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.099032 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.069600 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.077272 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.082526 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.078326 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068751 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.086493 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.081067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.190798 Printed all double excitations greater than 0.059968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1726 % Double Excitation Contribution : 8.8274 % ||T1||/||T2|| : 3.2138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.384877 | | 1 1 | 2 1 | 2 | | 0.501091 | | 1 1 | 3 1 | 3 | | 0.683474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.094122 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.064324 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.062514 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059848 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.086049 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.083577 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.091974 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.084375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.190969 Printed all double excitations greater than 0.059422 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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 0.1088542400 2.9620745471 2 0.1995408444 5.4297825825 3 0.2185033849 5.9457795585 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.911787441130659 @@ 1 2 -7.821100836718776 @@ 1 3 -7.802138296187593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6079 % Double Excitation Contribution (+/-): 0.0000 % / 1.3921 % ||T1||/||T2|| : 8.4163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.834062 | | 1 1 | 2 1 | 2 | | -0.357430 | | 1 1 | 3 1 | 3 | | -0.265893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.035118 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038875 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041088 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045379 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027282 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026960 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.034444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1495 % Double Excitation Contribution (+/-): 0.0000 % / 1.8505 % ||T1||/||T2|| : 7.2828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | -0.448460 | | 1 1 | 3 1 | 3 | | 0.780581 | | 1 1 | 4 1 | 4 | | 0.225419 | | 1 1 | 7 1 | 7 | | -0.240802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.052982 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044875 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030464 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.031720 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.030919 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.033871 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.041898 | | 1 1 1 1 | 15 3 1 1 | 15 3 | (-) 108 | 0.027430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198141 Printed all double excitations greater than 0.027207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7583 % Double Excitation Contribution (+/-): 0.0000 % / 2.2417 % ||T1||/||T2|| : 6.6036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.505132 | | 1 1 | 2 1 | 2 | | 0.640750 | | 1 1 | 3 1 | 3 | | 0.242718 | | 1 1 | 4 1 | 4 | | 0.336855 | | 1 1 | 6 1 | 6 | | 0.291078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051719 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049343 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049130 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037110 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036460 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.033708 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.035698 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.037398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.029945 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1595024079 4.3402813044 2 0.2387111440 6.4956606536 3 0.2841630927 7.7324710931 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.861139273192842 @@ 2 2 -7.781930537151096 @@ 2 3 -7.736478588441146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2829 % Double Excitation Contribution : 10.7171 % ||T1||/||T2|| : 2.8863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.759379 | | 2 1 | 2 1 | 2 | | 0.507635 | | 2 1 | 3 1 | 3 | | -0.203166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.188979 Printed all double excitations greater than 0.065474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3284 % Double Excitation Contribution : 9.6716 % ||T1||/||T2|| : 3.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.557426 | | 2 1 | 2 1 | 2 | | 0.729192 | | 2 1 | 4 1 | 4 | | -0.226859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067003 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074025 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.072184 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073793 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.095204 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089830 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.088452 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.083890 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.087435 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.064629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.190083 Printed all double excitations greater than 0.062198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3332 % Double Excitation Contribution : 9.6668 % ||T1||/||T2|| : 3.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.916550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.108138 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119067 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.104449 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.123005 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.115914 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064913 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.080863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190088 Printed all double excitations greater than 0.062183 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1482987705 4.0354148230 2 0.2352662562 6.4019204901 3 0.2701584393 7.3513850890 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.872342910577228 @@ 2 2 -7.785375424878313 @@ 2 3 -7.750483241829669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9503 % Double Excitation Contribution (+/-): 0.0000 % / 2.0497 % ||T1||/||T2|| : 6.9128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.732787 | | 2 1 | 2 1 | 2 | | 0.552767 | | 2 1 | 3 1 | 3 | | -0.314375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6184 % Double Excitation Contribution (+/-): 0.0000 % / 2.3816 % ||T1||/||T2|| : 6.4022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.649698 | | 2 1 | 2 1 | 2 | | 0.667912 | | 2 1 | 3 1 | 3 | | -0.211139 | | 2 1 | 4 1 | 4 | | -0.225356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041210 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042637 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036737 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.042387 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044312 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.041150 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.041193 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.036438 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.037278 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.037597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8013 % Double Excitation Contribution (+/-): 0.0000 % / 2.1987 % ||T1||/||T2|| : 6.6695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.357040 | | 2 1 | 3 1 | 3 | | 0.888514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.054986 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050135 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043606 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.043229 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.049083 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029656 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1595024079 4.3402813044 2 0.2387111440 6.4956606536 3 0.2841630927 7.7324710931 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.861139273192843 @@ 3 2 -7.781930537151096 @@ 3 3 -7.736478588441158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2829 % Double Excitation Contribution : 10.7171 % ||T1||/||T2|| : 2.8863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.759379 | | 3 1 | 2 1 | 2 | | 0.507635 | | 3 1 | 3 1 | 3 | | -0.203166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.188979 Printed all double excitations greater than 0.065474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3284 % Double Excitation Contribution : 9.6716 % ||T1||/||T2|| : 3.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.557426 | | 3 1 | 2 1 | 2 | | 0.729192 | | 3 1 | 4 1 | 4 | | -0.226859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067003 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074025 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.072184 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073793 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.095204 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089830 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.088452 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.083890 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.087435 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.064629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.190083 Printed all double excitations greater than 0.062198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3332 % Double Excitation Contribution : 9.6668 % ||T1||/||T2|| : 3.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.916550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.108138 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119067 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.104449 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.123005 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.115914 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064913 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.080863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190088 Printed all double excitations greater than 0.062183 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1482987705 4.0354148230 2 0.2352662562 6.4019204901 3 0.2701584393 7.3513850890 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.872342910577227 @@ 3 2 -7.785375424878316 @@ 3 3 -7.750483241829679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9503 % Double Excitation Contribution (+/-): 0.0000 % / 2.0497 % ||T1||/||T2|| : 6.9128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.732787 | | 3 1 | 2 1 | 2 | | 0.552767 | | 3 1 | 3 1 | 3 | | -0.314375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6184 % Double Excitation Contribution (+/-): 0.0000 % / 2.3816 % ||T1||/||T2|| : 6.4022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.649698 | | 3 1 | 2 1 | 2 | | 0.667912 | | 3 1 | 3 1 | 3 | | -0.211139 | | 3 1 | 4 1 | 4 | | -0.225356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041210 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042637 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036737 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.042387 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044312 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.041150 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.041193 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.036438 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.037278 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.037597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8013 % Double Excitation Contribution (+/-): 0.0000 % / 2.1987 % ||T1||/||T2|| : 6.6695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.357040 | | 3 1 | 3 1 | 3 | | 0.888514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.054986 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050135 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043606 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.043229 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.049083 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029656 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 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 0.2827093965 7.6929140087 2 0.5297667735 14.4156872151 3 0.5530894330 15.0503290644 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.737932284589085 @@ 4 2 -7.490874907627155 @@ 4 3 -7.467552248095407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1988 % Double Excitation Contribution : 9.8012 % ||T1||/||T2|| : 3.0336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.940951 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.119784 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119005 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.109372 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.111851 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.114299 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.067945 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065933 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.080690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.189946 Printed all double excitations greater than 0.062614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.6118 % Double Excitation Contribution : 55.3882 % ||T1||/||T2|| : 0.8975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.335984 | | 4 1 | 3 1 | 3 | | 0.565863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.218841 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.217564 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.209609 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.217564 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197473 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.208310 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.209608 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.208310 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.174579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 Printed all single excitations greater than 0.133584 Printed all double excitations greater than 0.148846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4391 % Double Excitation Contribution : 27.5609 % ||T1||/||T2|| : 1.6212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.846668 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.165369 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139370 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.144816 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.139370 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.144816 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.119169 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.111466 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.110653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.170222 Printed all double excitations greater than 0.104997 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 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 0.2825737347 7.6892224626 2 0.5447142274 14.8224281253 3 0.5629549416 15.3187832077 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.738067946415429 @@ 4 2 -7.475927453755930 @@ 4 3 -7.457686739555953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5105 % Double Excitation Contribution (+/-): 0.0000 % / 2.4895 % ||T1||/||T2|| : 6.2585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977776 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.061471 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061127 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.055644 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.057596 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058987 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035564 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033978 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.041869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.031556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4089 % Double Excitation Contribution (+/-): 0.0000 % / 2.5911 % ||T1||/||T2|| : 6.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.782237 | | 4 1 | 3 1 | 3 | | 0.583957 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.049933 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047892 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.046296 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043680 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.044598 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.034769 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.036305 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033603 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.033127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.032194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5470 % Double Excitation Contribution (+/-): 0.0000 % / 2.4530 % ||T1||/||T2|| : 6.3061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.587668 | | 4 1 | 3 1 | 3 | | 0.789511 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037866 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037181 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.034961 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.034405 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.035538 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.047065 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.046080 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.041818 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042289 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.043030 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.031324 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 : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -8.0206416811163823 Iter. 1: Coupled cluster CC3 energy : -8.0206416797888043 CC3 energy converged to within 0.10D-07 is -8.020641679789 Final 2-norm of the CC vector function: 9.64341635D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9835484602 Total RSTAR energy: -8.0206416811 Total CC3 energy: -8.0206416798 +--------------------------------------------+ ! 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: 1700 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= 0.227805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1233653809 3.3569427775 2 0.2121431528 5.7727088393 3 0.2278050832 6.1988916446 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.897276298902070 @@ 1 2 -7.808498526953418 @@ 1 3 -7.792836596563526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3610 % Double Excitation Contribution : 10.6390 % ||T1||/||T2|| : 2.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.844450 | | 1 1 | 2 1 | 2 | | -0.362118 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108770 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090440 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.125289 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.106521 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.098927 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097246 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069909 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.070627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.189062 Printed all double excitations greater than 0.065235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0097 % Double Excitation Contribution : 8.9903 % ||T1||/||T2|| : 3.1817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.196597 | | 1 1 | 2 1 | 2 | | 0.656261 | | 1 1 | 3 1 | 3 | | -0.618703 | | 1 1 | 6 1 | 6 | | 0.209350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073911 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.099032 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.069600 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.077272 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.082526 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.078326 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068751 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.086493 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.081067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.190798 Printed all double excitations greater than 0.059968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1726 % Double Excitation Contribution : 8.8274 % ||T1||/||T2|| : 3.2138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.384877 | | 1 1 | 2 1 | 2 | | 0.501091 | | 1 1 | 3 1 | 3 | | 0.683474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.094122 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.064324 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.062514 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059848 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.086049 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.083577 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.091974 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.084375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.190969 Printed all double excitations greater than 0.059422 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= 0.227805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123365 3.356943 2 0.212143 5.772709 3 0.227805 6.198892 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 -7.792836596563514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3610 % Double Excitation Contribution : 10.6390 % ||T1||/||T2|| : 2.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.844450 | | 1 1 | 2 1 | 2 | | -0.362118 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108770 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090440 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.125289 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.106521 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.098927 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097246 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069909 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.070627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.189062 Printed all double excitations greater than 0.065235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0097 % Double Excitation Contribution : 8.9903 % ||T1||/||T2|| : 3.1817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.196597 | | 1 1 | 2 1 | 2 | | 0.656261 | | 1 1 | 3 1 | 3 | | -0.618703 | | 1 1 | 6 1 | 6 | | 0.209350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073911 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.099032 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.069600 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.077272 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.082526 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.078326 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068751 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.086493 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.081067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.190798 Printed all double excitations greater than 0.059968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1726 % Double Excitation Contribution : 8.8274 % ||T1||/||T2|| : 3.2138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.384877 | | 1 1 | 2 1 | 2 | | 0.501091 | | 1 1 | 3 1 | 3 | | 0.683474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.094122 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.064324 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.062514 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059848 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.086049 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.083577 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.091974 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.084375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.190969 Printed all double excitations greater than 0.059422 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= 0.212143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123365 3.356943 2 0.212143 5.772709 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 -7.808498526953222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3610 % Double Excitation Contribution : 10.6390 % ||T1||/||T2|| : 2.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.844450 | | 1 1 | 2 1 | 2 | | -0.362118 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108770 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090440 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.125289 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.106521 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.098927 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097246 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069909 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.070627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.189062 Printed all double excitations greater than 0.065235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0097 % Double Excitation Contribution : 8.9903 % ||T1||/||T2|| : 3.1817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.196597 | | 1 1 | 2 1 | 2 | | 0.656261 | | 1 1 | 3 1 | 3 | | -0.618703 | | 1 1 | 6 1 | 6 | | 0.209350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073911 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.099032 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.069600 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.077272 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.082526 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.078326 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068751 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.086493 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.081067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.190798 Printed all double excitations greater than 0.059968 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123365 3.356943 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.897276298902050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3610 % Double Excitation Contribution : 10.6390 % ||T1||/||T2|| : 2.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.844450 | | 1 1 | 2 1 | 2 | | -0.362118 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108770 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090440 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.125289 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.106521 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.098927 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.097246 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.069909 | | 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.070627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.189062 Printed all double excitations greater than 0.065235 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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= 0.218503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1088542386 2.9620745096 2 0.1995408463 5.4297826334 3 0.2185033879 5.9457796390 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.911787441182216 @@ 1 2 -7.821100833520718 @@ 1 3 -7.802138291902316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6079 % Double Excitation Contribution (+/-): 0.0000 % / 1.3921 % ||T1||/||T2|| : 8.4163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.834062 | | 1 1 | 2 1 | 2 | | -0.357430 | | 1 1 | 3 1 | 3 | | -0.265893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.035118 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038875 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041088 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045379 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027282 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026960 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.034444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1495 % Double Excitation Contribution (+/-): 0.0000 % / 1.8505 % ||T1||/||T2|| : 7.2828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | -0.448460 | | 1 1 | 3 1 | 3 | | 0.780581 | | 1 1 | 4 1 | 4 | | 0.225419 | | 1 1 | 7 1 | 7 | | -0.240802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.052982 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044875 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030464 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.031720 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.030919 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.033871 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.041898 | | 1 1 1 1 | 15 3 1 1 | 15 3 | (-) 108 | 0.027430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198141 Printed all double excitations greater than 0.027207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7583 % Double Excitation Contribution (+/-): 0.0000 % / 2.2417 % ||T1||/||T2|| : 6.6036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.505132 | | 1 1 | 2 1 | 2 | | 0.640750 | | 1 1 | 3 1 | 3 | | 0.242718 | | 1 1 | 4 1 | 4 | | 0.336855 | | 1 1 | 6 1 | 6 | | 0.291078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051719 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049343 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049130 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037110 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036460 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.033708 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.035698 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.037398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.029945 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= 0.218503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108854 2.962075 2 0.199541 5.429783 3 0.218503 5.945780 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 -7.802138291902368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6079 % Double Excitation Contribution (+/-): 0.0000 % / 1.3921 % ||T1||/||T2|| : 8.4163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.834062 | | 1 1 | 2 1 | 2 | | -0.357430 | | 1 1 | 3 1 | 3 | | -0.265893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.035118 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038875 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041088 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045379 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027282 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026960 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.034444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1495 % Double Excitation Contribution (+/-): 0.0000 % / 1.8505 % ||T1||/||T2|| : 7.2828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | -0.448460 | | 1 1 | 3 1 | 3 | | 0.780581 | | 1 1 | 4 1 | 4 | | 0.225419 | | 1 1 | 7 1 | 7 | | -0.240802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.052982 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044875 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030464 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.031720 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.030919 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.033871 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.041898 | | 1 1 1 1 | 15 3 1 1 | 15 3 | (-) 108 | 0.027430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198141 Printed all double excitations greater than 0.027207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7583 % Double Excitation Contribution (+/-): 0.0000 % / 2.2417 % ||T1||/||T2|| : 6.6036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.505132 | | 1 1 | 2 1 | 2 | | 0.640750 | | 1 1 | 3 1 | 3 | | 0.242718 | | 1 1 | 4 1 | 4 | | 0.336855 | | 1 1 | 6 1 | 6 | | 0.291078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051719 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049343 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049130 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.037110 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036460 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.033708 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.035698 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.037398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.029945 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= 0.199541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108854 2.962075 2 0.199541 5.429783 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.821100833520745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6079 % Double Excitation Contribution (+/-): 0.0000 % / 1.3921 % ||T1||/||T2|| : 8.4163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.834062 | | 1 1 | 2 1 | 2 | | -0.357430 | | 1 1 | 3 1 | 3 | | -0.265893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.035118 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038875 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041088 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045379 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027282 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026960 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.034444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1495 % Double Excitation Contribution (+/-): 0.0000 % / 1.8505 % ||T1||/||T2|| : 7.2828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | -0.448460 | | 1 1 | 3 1 | 3 | | 0.780581 | | 1 1 | 4 1 | 4 | | 0.225419 | | 1 1 | 7 1 | 7 | | -0.240802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.052982 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044875 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030464 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.031720 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.030919 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.033871 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.041898 | | 1 1 1 1 | 15 3 1 1 | 15 3 | (-) 108 | 0.027430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198141 Printed all double excitations greater than 0.027207 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.108854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108854 2.962075 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.911787441182216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6079 % Double Excitation Contribution (+/-): 0.0000 % / 1.3921 % ||T1||/||T2|| : 8.4163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.834062 | | 1 1 | 2 1 | 2 | | -0.357430 | | 1 1 | 3 1 | 3 | | -0.265893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.035118 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038875 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041088 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045379 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.027282 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026960 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.034444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023598 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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= 0.284163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1595024083 4.3402813140 2 0.2387111442 6.4956606604 3 0.2841630929 7.7324710997 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.861139271511555 @@ 2 2 -7.781930535574773 @@ 2 3 -7.736478586870560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2829 % Double Excitation Contribution : 10.7171 % ||T1||/||T2|| : 2.8863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.759379 | | 2 1 | 2 1 | 2 | | 0.507635 | | 2 1 | 3 1 | 3 | | -0.203166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.188979 Printed all double excitations greater than 0.065474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3284 % Double Excitation Contribution : 9.6716 % ||T1||/||T2|| : 3.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.557426 | | 2 1 | 2 1 | 2 | | 0.729192 | | 2 1 | 4 1 | 4 | | -0.226859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067003 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074025 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.072184 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073793 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.095204 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089830 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.088452 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.083890 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.087435 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.064629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.190083 Printed all double excitations greater than 0.062198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3332 % Double Excitation Contribution : 9.6668 % ||T1||/||T2|| : 3.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.916550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.108138 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119067 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.104449 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.123005 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.115914 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064913 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.080863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190088 Printed all double excitations greater than 0.062183 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= 0.284163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159502 4.340281 2 0.238711 6.495661 3 0.284163 7.732471 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 -7.736478586870558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2829 % Double Excitation Contribution : 10.7171 % ||T1||/||T2|| : 2.8863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.759379 | | 2 1 | 2 1 | 2 | | 0.507635 | | 2 1 | 3 1 | 3 | | -0.203166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.188979 Printed all double excitations greater than 0.065474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3284 % Double Excitation Contribution : 9.6716 % ||T1||/||T2|| : 3.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.557426 | | 2 1 | 2 1 | 2 | | 0.729192 | | 2 1 | 4 1 | 4 | | -0.226859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067003 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074025 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.072184 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073793 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.095204 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089830 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.088452 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.083890 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.087435 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.064629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.190083 Printed all double excitations greater than 0.062198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3332 % Double Excitation Contribution : 9.6668 % ||T1||/||T2|| : 3.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.916550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.108138 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119067 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.104449 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.123005 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.115914 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064913 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.080863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190088 Printed all double excitations greater than 0.062183 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= 0.238711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159502 4.340281 2 0.238711 6.495661 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.781930535574772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2829 % Double Excitation Contribution : 10.7171 % ||T1||/||T2|| : 2.8863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.759379 | | 2 1 | 2 1 | 2 | | 0.507635 | | 2 1 | 3 1 | 3 | | -0.203166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.188979 Printed all double excitations greater than 0.065474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3284 % Double Excitation Contribution : 9.6716 % ||T1||/||T2|| : 3.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.557426 | | 2 1 | 2 1 | 2 | | 0.729192 | | 2 1 | 4 1 | 4 | | -0.226859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067003 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074025 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.072184 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073793 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.095204 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089830 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.088452 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.083890 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.087435 | | 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.064629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.190083 Printed all double excitations greater than 0.062198 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159502 4.340281 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.861139271511554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2829 % Double Excitation Contribution : 10.7171 % ||T1||/||T2|| : 2.8863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.759379 | | 2 1 | 2 1 | 2 | | 0.507635 | | 2 1 | 3 1 | 3 | | -0.203166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 | | 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.188979 Printed all double excitations greater than 0.065474 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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= 0.270158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1482987727 4.0354148825 2 0.2352662594 6.4019205754 3 0.2701584423 7.3513851711 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.872342907064801 @@ 2 2 -7.785375420416546 @@ 2 3 -7.750483237483822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9503 % Double Excitation Contribution (+/-): 0.0000 % / 2.0497 % ||T1||/||T2|| : 6.9128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.732787 | | 2 1 | 2 1 | 2 | | 0.552767 | | 2 1 | 3 1 | 3 | | -0.314375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6184 % Double Excitation Contribution (+/-): 0.0000 % / 2.3816 % ||T1||/||T2|| : 6.4022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.649698 | | 2 1 | 2 1 | 2 | | 0.667912 | | 2 1 | 3 1 | 3 | | -0.211139 | | 2 1 | 4 1 | 4 | | -0.225356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041210 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042637 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036737 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.042387 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044312 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.041150 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.041193 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.036438 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.037278 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.037597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8013 % Double Excitation Contribution (+/-): 0.0000 % / 2.1987 % ||T1||/||T2|| : 6.6695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.357040 | | 2 1 | 3 1 | 3 | | 0.888514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.054986 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050135 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043606 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.043229 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.049083 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029656 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= 0.270158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148299 4.035415 2 0.235266 6.401921 3 0.270158 7.351385 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 -7.750483237483822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9503 % Double Excitation Contribution (+/-): 0.0000 % / 2.0497 % ||T1||/||T2|| : 6.9128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.732787 | | 2 1 | 2 1 | 2 | | 0.552767 | | 2 1 | 3 1 | 3 | | -0.314375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6184 % Double Excitation Contribution (+/-): 0.0000 % / 2.3816 % ||T1||/||T2|| : 6.4022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.649698 | | 2 1 | 2 1 | 2 | | 0.667912 | | 2 1 | 3 1 | 3 | | -0.211139 | | 2 1 | 4 1 | 4 | | -0.225356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041210 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042637 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036737 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.042387 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044312 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.041150 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.041193 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.036438 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.037278 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.037597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8013 % Double Excitation Contribution (+/-): 0.0000 % / 2.1987 % ||T1||/||T2|| : 6.6695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.357040 | | 2 1 | 3 1 | 3 | | 0.888514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.054986 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050135 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043606 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.043229 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.049083 | | 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029656 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= 0.235266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148299 4.035415 2 0.235266 6.401921 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.785375420416546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9503 % Double Excitation Contribution (+/-): 0.0000 % / 2.0497 % ||T1||/||T2|| : 6.9128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.732787 | | 2 1 | 2 1 | 2 | | 0.552767 | | 2 1 | 3 1 | 3 | | -0.314375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6184 % Double Excitation Contribution (+/-): 0.0000 % / 2.3816 % ||T1||/||T2|| : 6.4022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.649698 | | 2 1 | 2 1 | 2 | | 0.667912 | | 2 1 | 3 1 | 3 | | -0.211139 | | 2 1 | 4 1 | 4 | | -0.225356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041210 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042637 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036737 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.042387 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044312 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.041150 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.041193 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.036438 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.037278 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.037597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030865 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148299 4.035415 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.872342907064801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9503 % Double Excitation Contribution (+/-): 0.0000 % / 2.0497 % ||T1||/||T2|| : 6.9128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.732787 | | 2 1 | 2 1 | 2 | | 0.552767 | | 2 1 | 3 1 | 3 | | -0.314375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 | | 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 | | 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028634 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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= 0.284163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1595024083 4.3402813140 2 0.2387111442 6.4956606604 3 0.2841630929 7.7324710997 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.861139271511554 @@ 3 2 -7.781930535574777 @@ 3 3 -7.736478586870563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2829 % Double Excitation Contribution : 10.7171 % ||T1||/||T2|| : 2.8863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.759379 | | 3 1 | 2 1 | 2 | | 0.507635 | | 3 1 | 3 1 | 3 | | -0.203166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.188979 Printed all double excitations greater than 0.065474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3284 % Double Excitation Contribution : 9.6716 % ||T1||/||T2|| : 3.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.557426 | | 3 1 | 2 1 | 2 | | 0.729192 | | 3 1 | 4 1 | 4 | | -0.226859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067003 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074025 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.072184 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073793 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.095204 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089830 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.088452 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.083890 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.087435 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.064629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.190083 Printed all double excitations greater than 0.062198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3332 % Double Excitation Contribution : 9.6668 % ||T1||/||T2|| : 3.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.916550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.108138 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119067 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.104449 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.123005 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.115914 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064913 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.080863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190088 Printed all double excitations greater than 0.062183 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= 0.284163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159502 4.340281 2 0.238711 6.495661 3 0.284163 7.732471 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 -7.736478586870562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2829 % Double Excitation Contribution : 10.7171 % ||T1||/||T2|| : 2.8863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.759379 | | 3 1 | 2 1 | 2 | | 0.507635 | | 3 1 | 3 1 | 3 | | -0.203166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.188979 Printed all double excitations greater than 0.065474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3284 % Double Excitation Contribution : 9.6716 % ||T1||/||T2|| : 3.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.557426 | | 3 1 | 2 1 | 2 | | 0.729192 | | 3 1 | 4 1 | 4 | | -0.226859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067003 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074025 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.072184 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073793 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.095204 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089830 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.088452 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.083890 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.087435 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.064629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.190083 Printed all double excitations greater than 0.062198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3332 % Double Excitation Contribution : 9.6668 % ||T1||/||T2|| : 3.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.916550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.108138 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.119067 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.104449 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.123005 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.115914 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.064913 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.080863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190088 Printed all double excitations greater than 0.062183 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= 0.238711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159502 4.340281 2 0.238711 6.495661 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.781930535574777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2829 % Double Excitation Contribution : 10.7171 % ||T1||/||T2|| : 2.8863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.759379 | | 3 1 | 2 1 | 2 | | 0.507635 | | 3 1 | 3 1 | 3 | | -0.203166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.188979 Printed all double excitations greater than 0.065474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3284 % Double Excitation Contribution : 9.6716 % ||T1||/||T2|| : 3.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.557426 | | 3 1 | 2 1 | 2 | | 0.729192 | | 3 1 | 4 1 | 4 | | -0.226859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067003 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074025 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.072184 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073793 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.095204 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089830 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.088452 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.083890 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.087435 | | 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.064629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.190083 Printed all double excitations greater than 0.062198 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159502 4.340281 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.861139271511554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2829 % Double Excitation Contribution : 10.7171 % ||T1||/||T2|| : 2.8863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.759379 | | 3 1 | 2 1 | 2 | | 0.507635 | | 3 1 | 3 1 | 3 | | -0.203166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.101767 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098869 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.093020 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091254 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.092930 | | 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.067015 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073521 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066653 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.069914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.188979 Printed all double excitations greater than 0.065474 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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= 0.270158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1482987727 4.0354148825 2 0.2352662594 6.4019205754 3 0.2701584423 7.3513851711 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.872342907064801 @@ 3 2 -7.785375420416549 @@ 3 3 -7.750483237483824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9503 % Double Excitation Contribution (+/-): 0.0000 % / 2.0497 % ||T1||/||T2|| : 6.9128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.732787 | | 3 1 | 2 1 | 2 | | 0.552767 | | 3 1 | 3 1 | 3 | | -0.314375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6184 % Double Excitation Contribution (+/-): 0.0000 % / 2.3816 % ||T1||/||T2|| : 6.4022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.649698 | | 3 1 | 2 1 | 2 | | 0.667912 | | 3 1 | 3 1 | 3 | | -0.211139 | | 3 1 | 4 1 | 4 | | -0.225356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041210 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042637 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036737 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.042387 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044312 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.041150 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.041193 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.036438 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.037278 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.037597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8013 % Double Excitation Contribution (+/-): 0.0000 % / 2.1987 % ||T1||/||T2|| : 6.6695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.357040 | | 3 1 | 3 1 | 3 | | 0.888514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.054986 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050135 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043606 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.043229 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.049083 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029656 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= 0.270158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148299 4.035415 2 0.235266 6.401921 3 0.270158 7.351385 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 -7.750483237483825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9503 % Double Excitation Contribution (+/-): 0.0000 % / 2.0497 % ||T1||/||T2|| : 6.9128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.732787 | | 3 1 | 2 1 | 2 | | 0.552767 | | 3 1 | 3 1 | 3 | | -0.314375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6184 % Double Excitation Contribution (+/-): 0.0000 % / 2.3816 % ||T1||/||T2|| : 6.4022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.649698 | | 3 1 | 2 1 | 2 | | 0.667912 | | 3 1 | 3 1 | 3 | | -0.211139 | | 3 1 | 4 1 | 4 | | -0.225356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041210 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042637 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036737 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.042387 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044312 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.041150 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.041193 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.036438 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.037278 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.037597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8013 % Double Excitation Contribution (+/-): 0.0000 % / 2.1987 % ||T1||/||T2|| : 6.6695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.357040 | | 3 1 | 3 1 | 3 | | 0.888514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.054986 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050135 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.043606 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.043229 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.049083 | | 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029656 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= 0.235266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148299 4.035415 2 0.235266 6.401921 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.785375420416550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9503 % Double Excitation Contribution (+/-): 0.0000 % / 2.0497 % ||T1||/||T2|| : 6.9128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.732787 | | 3 1 | 2 1 | 2 | | 0.552767 | | 3 1 | 3 1 | 3 | | -0.314375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6184 % Double Excitation Contribution (+/-): 0.0000 % / 2.3816 % ||T1||/||T2|| : 6.4022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.649698 | | 3 1 | 2 1 | 2 | | 0.667912 | | 3 1 | 3 1 | 3 | | -0.211139 | | 3 1 | 4 1 | 4 | | -0.225356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.041210 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042637 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036737 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.042387 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.044312 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.041150 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.041193 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.036438 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.037278 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.037597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030865 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148299 4.035415 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.872342907064801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9503 % Double Excitation Contribution (+/-): 0.0000 % / 2.0497 % ||T1||/||T2|| : 6.9128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.732787 | | 3 1 | 2 1 | 2 | | 0.552767 | | 3 1 | 3 1 | 3 | | -0.314375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.043325 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043278 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039095 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040670 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.041847 | | 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030096 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.031224 | | 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030063 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028634 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 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= 0.553089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2827093968 7.6929140148 2 0.5297667725 14.4156871892 3 0.5530894330 15.0503290635 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.737932283035196 @@ 4 2 -7.490874907249080 @@ 4 3 -7.467552246802234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1988 % Double Excitation Contribution : 9.8012 % ||T1||/||T2|| : 3.0336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.940951 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.119784 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119005 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.109372 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.111851 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.114299 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.067945 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065933 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.080690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.189946 Printed all double excitations greater than 0.062614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.6118 % Double Excitation Contribution : 55.3882 % ||T1||/||T2|| : 0.8975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.335984 | | 4 1 | 3 1 | 3 | | 0.565863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.218841 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.217564 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.209609 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.217564 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197473 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.208310 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.209608 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.208310 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.174579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 Printed all single excitations greater than 0.133584 Printed all double excitations greater than 0.148846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4391 % Double Excitation Contribution : 27.5609 % ||T1||/||T2|| : 1.6212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.846668 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.165369 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139370 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.144816 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.139370 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.144816 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.119169 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.111466 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.110653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.170222 Printed all double excitations greater than 0.104997 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= 0.553089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282709 7.692914 2 0.529767 14.415687 3 0.553089 15.050329 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.467552246802232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1988 % Double Excitation Contribution : 9.8012 % ||T1||/||T2|| : 3.0336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.940951 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.119784 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119005 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.109372 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.111851 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.114299 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.067945 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065933 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.080690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.189946 Printed all double excitations greater than 0.062614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.6118 % Double Excitation Contribution : 55.3882 % ||T1||/||T2|| : 0.8975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.335984 | | 4 1 | 3 1 | 3 | | 0.565863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.218841 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.217564 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.209609 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.217564 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197473 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.208310 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.209608 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.208310 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.174579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 Printed all single excitations greater than 0.133584 Printed all double excitations greater than 0.148846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4391 % Double Excitation Contribution : 27.5609 % ||T1||/||T2|| : 1.6212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.846668 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.165369 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139370 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.144816 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.139370 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.144816 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.119169 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.111466 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.110653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.170222 Printed all double excitations greater than 0.104997 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= 0.529767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282709 7.692914 2 0.529767 14.415687 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.490874907249079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1988 % Double Excitation Contribution : 9.8012 % ||T1||/||T2|| : 3.0336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.940951 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.119784 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119005 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.109372 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.111851 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.114299 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.067945 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065933 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.080690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.189946 Printed all double excitations greater than 0.062614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.6118 % Double Excitation Contribution : 55.3882 % ||T1||/||T2|| : 0.8975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.335984 | | 4 1 | 3 1 | 3 | | 0.565863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.218841 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.217564 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.209609 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.217564 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197473 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.208310 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.209608 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.208310 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.174579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 Printed all single excitations greater than 0.133584 Printed all double excitations greater than 0.148846 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282709 7.692914 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.737932283035196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1988 % Double Excitation Contribution : 9.8012 % ||T1||/||T2|| : 3.0336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.940951 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.119784 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119005 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.109372 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.111851 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.114299 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.067945 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065933 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.080690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.189946 Printed all double excitations greater than 0.062614 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 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= 0.562955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2825737379 7.6892225504 2 0.5447142305 14.8224282115 3 0.5629549448 15.3187832946 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.738067941859988 @@ 4 2 -7.475927449261449 @@ 4 3 -7.457686735034795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5105 % Double Excitation Contribution (+/-): 0.0000 % / 2.4895 % ||T1||/||T2|| : 6.2585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977776 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.061471 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061127 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.055644 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.057596 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058987 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035564 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033978 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.041869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.031556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4089 % Double Excitation Contribution (+/-): 0.0000 % / 2.5911 % ||T1||/||T2|| : 6.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.782237 | | 4 1 | 3 1 | 3 | | 0.583957 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.049933 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047892 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.046296 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043680 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.044598 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.034769 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.036305 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033603 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.033127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.032194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5470 % Double Excitation Contribution (+/-): 0.0000 % / 2.4530 % ||T1||/||T2|| : 6.3061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.587668 | | 4 1 | 3 1 | 3 | | 0.789511 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037866 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037181 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.034961 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.034405 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.035538 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.047065 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.046080 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.041818 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042289 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.043030 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.031324 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= 0.562955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282574 7.689223 2 0.544714 14.822428 3 0.562955 15.318783 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.457686735034794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5105 % Double Excitation Contribution (+/-): 0.0000 % / 2.4895 % ||T1||/||T2|| : 6.2585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977776 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.061471 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061127 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.055644 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.057596 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058987 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035564 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033978 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.041869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.031556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4089 % Double Excitation Contribution (+/-): 0.0000 % / 2.5911 % ||T1||/||T2|| : 6.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.782237 | | 4 1 | 3 1 | 3 | | 0.583957 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.049933 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047892 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.046296 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043680 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.044598 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.034769 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.036305 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033603 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.033127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.032194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5470 % Double Excitation Contribution (+/-): 0.0000 % / 2.4530 % ||T1||/||T2|| : 6.3061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.587668 | | 4 1 | 3 1 | 3 | | 0.789511 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037866 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037181 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.034961 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.034405 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.035538 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.047065 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.046080 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.041818 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042289 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.043030 | | 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.031324 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= 0.544714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282574 7.689223 2 0.544714 14.822428 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.475927449261446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5105 % Double Excitation Contribution (+/-): 0.0000 % / 2.4895 % ||T1||/||T2|| : 6.2585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977776 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.061471 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061127 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.055644 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.057596 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058987 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035564 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033978 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.041869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.031556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4089 % Double Excitation Contribution (+/-): 0.0000 % / 2.5911 % ||T1||/||T2|| : 6.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.782237 | | 4 1 | 3 1 | 3 | | 0.583957 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.049933 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047892 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.046296 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043680 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.044598 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.034769 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.036305 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033603 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.033127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.032194 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282574 7.689223 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.738067941859988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5105 % Double Excitation Contribution (+/-): 0.0000 % / 2.4895 % ||T1||/||T2|| : 6.2585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977776 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.061471 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061127 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.055644 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.057596 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058987 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035564 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033978 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.041869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.031556 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9835484602 Total MP2 energy: -8.0125556907 Total CC2 energy: -8.0126830758 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1328499 | 3.61503 | 29157.188 | 95.29 | | ^1A1 | 2 | 0.2192527 | 5.96617 | 48120.412 | 95.72 | | ^1A1 | 3 | 0.2343550 | 6.37713 | 51434.986 | 95.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1123747 | 3.05787 | 24663.401 | 99.48 | | ^3A1 | 2 | 0.2038810 | 5.54788 | 44746.709 | 99.24 | | ^3A1 | 3 | 0.2233742 | 6.07832 | 49024.965 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1687215 | 4.59115 | 37030.095 | 94.84 | | ^1B1 | 2 | 0.2456593 | 6.68473 | 53915.975 | 95.16 | | ^1B1 | 3 | 0.2927870 | 7.96714 | 64259.313 | 95.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1552788 | 4.22535 | 34079.749 | 99.34 | | ^3B1 | 2 | 0.2413284 | 6.56688 | 52965.450 | 98.90 | | ^3B1 | 3 | 0.2769382 | 7.53587 | 60780.902 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1687215 | 4.59115 | 37030.095 | 94.84 | | ^1B2 | 2 | 0.2456593 | 6.68473 | 53915.975 | 95.16 | | ^1B2 | 3 | 0.2927870 | 7.96714 | 64259.313 | 95.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1552788 | 4.22535 | 34079.749 | 99.34 | | ^3B2 | 2 | 0.2413284 | 6.56688 | 52965.450 | 98.90 | | ^3B2 | 3 | 0.2769382 | 7.53587 | 60780.902 | 99.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2902874 | 7.89912 | 63710.710 | 95.16 | | ^1A2 | 2 | 0.5529090 | 15.04542 | 121349.501 | 94.37 | | ^1A2 | 3 | 0.5733175 | 15.60076 | 125828.641 | 94.87 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2914620 | 7.93108 | 63968.518 | 99.04 | | ^3A2 | 2 | 0.5546518 | 15.09284 | 121732.007 | 99.09 | | ^3A2 | 3 | 0.5719852 | 15.56451 | 125536.242 | 99.09 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8798331508 2 ^1A1 -7.7934303444 3 ^1A1 -7.7783280350 1 ^3A1 -7.9003083502 2 ^3A1 -7.8088020656 3 ^3A1 -7.7893088984 1 ^1B1 -7.8439615491 2 ^1B1 -7.7670238153 3 ^1B1 -7.7198961016 1 ^3B1 -7.8574043117 2 ^3B1 -7.7713547246 3 ^3B1 -7.7357449089 1 ^1B2 -7.8439615491 2 ^1B2 -7.7670238153 3 ^1B2 -7.7198961016 1 ^3B2 -7.8574043117 2 ^3B2 -7.7713547246 3 ^3B2 -7.7357449089 1 ^1A2 -7.7223957200 2 ^1A2 -7.4597740629 3 ^1A2 -7.4393655991 1 ^3A2 -7.7212210615 2 ^3A2 -7.4580312378 3 ^3A2 -7.4406978660 Total SCF energy: -7.9835484602 Total RSTAR energy: -8.0126830758 Total CCSD energy: -8.0206416811 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1233654 | 3.35694 | 27075.570 | 89.36 | | ^1A1 | 2 | 0.2121432 | 5.77271 | 46560.040 | 91.01 | | ^1A1 | 3 | 0.2278051 | 6.19889 | 49997.436 | 91.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1088542 | 2.96207 | 23890.744 | 98.61 | | ^3A1 | 2 | 0.1995408 | 5.42978 | 43794.153 | 98.15 | | ^3A1 | 3 | 0.2185034 | 5.94578 | 47955.949 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1595024 | 4.34028 | 35006.732 | 89.28 | | ^1B1 | 2 | 0.2387111 | 6.49566 | 52391.040 | 90.33 | | ^1B1 | 3 | 0.2841631 | 7.73247 | 62366.589 | 90.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1482988 | 4.03541 | 32547.818 | 97.95 | | ^3B1 | 2 | 0.2352663 | 6.40192 | 51634.974 | 97.62 | | ^3B1 | 3 | 0.2701584 | 7.35139 | 59292.923 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1595024 | 4.34028 | 35006.732 | 89.28 | | ^1B2 | 2 | 0.2387111 | 6.49566 | 52391.040 | 90.33 | | ^1B2 | 3 | 0.2841631 | 7.73247 | 62366.589 | 90.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1482988 | 4.03541 | 32547.818 | 97.95 | | ^3B2 | 2 | 0.2352663 | 6.40192 | 51634.974 | 97.62 | | ^3B2 | 3 | 0.2701584 | 7.35139 | 59292.923 | 97.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2827094 | 7.69291 | 62047.540 | 90.20 | | ^1A2 | 2 | 0.5297668 | 14.41569 | 116270.366 | 44.61 | | ^1A2 | 3 | 0.5530894 | 15.05033 | 121389.098 | 72.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2825737 | 7.68922 | 62017.766 | 97.51 | | ^3A2 | 2 | 0.5447142 | 14.82243 | 119550.953 | 97.41 | | ^3A2 | 3 | 0.5629549 | 15.31878 | 123554.327 | 97.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8972763038 2 ^1A1 -7.8084985295 3 ^1A1 -7.7928365998 1 ^3A1 -7.9117874411 2 ^3A1 -7.8211008367 3 ^3A1 -7.8021382962 1 ^1B1 -7.8611392732 2 ^1B1 -7.7819305372 3 ^1B1 -7.7364785884 1 ^3B1 -7.8723429106 2 ^3B1 -7.7853754249 3 ^3B1 -7.7504832418 1 ^1B2 -7.8611392732 2 ^1B2 -7.7819305372 3 ^1B2 -7.7364785884 1 ^3B2 -7.8723429106 2 ^3B2 -7.7853754249 3 ^3B2 -7.7504832418 1 ^1A2 -7.7379322846 2 ^1A2 -7.4908749076 3 ^1A2 -7.4675522481 1 ^3A2 -7.7380679464 2 ^3A2 -7.4759274538 3 ^3A2 -7.4576867396 Total SCF energy: -7.9835484602 Total RSTAR energy: -8.0206416811 Total CC3 energy: -8.0206416798 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1233654 | 3.35694 | 27075.571 | 89.36 | | ^1A1 | 2 | 0.2121432 | 5.77271 | 46560.040 | 91.01 | | ^1A1 | 3 | 0.2278051 | 6.19889 | 49997.436 | 91.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1088542 | 2.96207 | 23890.744 | 98.61 | | ^3A1 | 2 | 0.1995408 | 5.42978 | 43794.153 | 98.15 | | ^3A1 | 3 | 0.2185034 | 5.94578 | 47955.950 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1595024 | 4.34028 | 35006.732 | 89.28 | | ^1B1 | 2 | 0.2387111 | 6.49566 | 52391.040 | 90.33 | | ^1B1 | 3 | 0.2841631 | 7.73247 | 62366.589 | 90.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1482988 | 4.03541 | 32547.818 | 97.95 | | ^3B1 | 2 | 0.2352663 | 6.40192 | 51634.975 | 97.62 | | ^3B1 | 3 | 0.2701584 | 7.35139 | 59292.924 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1595024 | 4.34028 | 35006.732 | 89.28 | | ^1B2 | 2 | 0.2387111 | 6.49566 | 52391.040 | 90.33 | | ^1B2 | 3 | 0.2841631 | 7.73247 | 62366.589 | 90.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1482988 | 4.03541 | 32547.818 | 97.95 | | ^3B2 | 2 | 0.2352663 | 6.40192 | 51634.975 | 97.62 | | ^3B2 | 3 | 0.2701584 | 7.35139 | 59292.924 | 97.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2827094 | 7.69291 | 62047.540 | 90.20 | | ^1A2 | 2 | 0.5297668 | 14.41569 | 116270.366 | 44.61 | | ^1A2 | 3 | 0.5530894 | 15.05033 | 121389.098 | 72.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2825737 | 7.68922 | 62017.766 | 97.51 | | ^3A2 | 2 | 0.5447142 | 14.82243 | 119550.954 | 97.41 | | ^3A2 | 3 | 0.5629549 | 15.31878 | 123554.328 | 97.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8972762989 2 ^1A1 -7.8084985270 3 ^1A1 -7.7928365966 1 ^3A1 -7.9117874412 2 ^3A1 -7.8211008335 3 ^3A1 -7.8021382919 1 ^1B1 -7.8611392715 2 ^1B1 -7.7819305356 3 ^1B1 -7.7364785869 1 ^3B1 -7.8723429071 2 ^3B1 -7.7853754204 3 ^3B1 -7.7504832375 1 ^1B2 -7.8611392715 2 ^1B2 -7.7819305356 3 ^1B2 -7.7364785869 1 ^3B2 -7.8723429071 2 ^3B2 -7.7853754204 3 ^3B2 -7.7504832375 1 ^1A2 -7.7379322830 2 ^1A2 -7.4908749072 3 ^1A2 -7.4675522468 1 ^3A2 -7.7380679419 2 ^3A2 -7.4759274493 3 ^3A2 -7.4576867350 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 810.817 214.026 Date and time (Linux) : Sat Jan 18 07:30:29 2020 Host name : nazare109 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 35 seconds Total wall time used in DALTON: 3 minutes 35 seconds Date and time (Linux) : Sat Jan 18 07:30:29 2020 Host name : nazare109