************************************************************************ *************** 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 07:21:17 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 1.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 -0.13816438 Isotope 1 1 : 0.00000000 0.00000000 0.96183562 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 -0.1381643804 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9618356196 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 : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.298594 0.000000 1.000000 0.000000 IC 0.298594 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1692529.56 MHz ( 56.456709 cm-1) @ Nuclear repulsion energy : 2.727272727273 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 0.54734248 1.39120572 4.64056279 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 1.93 seconds Total CPU time used in HERMIT: 2.17 seconds Total wall time used in HERMIT: 0.56 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 -2.617379 -0.465086 -0.149672 -0.071864 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 07:21:18 2020 Host name : nazare095.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 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 -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 0.84 seconds WALL time used in FORMSUP is 0.26 seconds @ 1 -7.29702045750 2.00D+00 -7.30D+00 2 0 0 0 Virial theorem: -V/T = 1.782261 @ MULPOP Li 0.56; H -0.56; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.39991324845 3.15D-01 -1.03D-01 2 0 0 0 Virial theorem: -V/T = 1.844539 @ MULPOP Li -0.19; H 0.19; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.40990385027 8.14D-02 -9.99D-03 2 0 0 0 Virial theorem: -V/T = 1.850776 @ MULPOP Li -0.25; H 0.25; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.41237462522 4.00D-02 -2.47D-03 2 0 0 0 Virial theorem: -V/T = 1.852075 @ MULPOP Li -0.17; H 0.17; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.41358907915 1.17D-02 -1.21D-03 2 0 0 0 Virial theorem: -V/T = 1.852423 @ MULPOP Li -0.09; H 0.09; ----------------------------------------------------------------------------- @ 6 -7.41373767043 2.92D-03 -1.49D-04 2 0 0 0 Virial theorem: -V/T = 1.852381 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 7 -7.41374768515 3.50D-04 -1.00D-05 2 0 0 0 Virial theorem: -V/T = 1.852395 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 8 -7.41374774571 5.78D-05 -6.06D-08 2 0 0 0 Virial theorem: -V/T = 1.852389 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 9 -7.41374774652 8.37D-06 -8.09D-10 2 0 0 0 Virial theorem: -V/T = 1.852391 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 10 -7.41374774655 1.41D-06 -3.07D-11 2 0 0 0 Virial theorem: -V/T = 1.852390 @ MULPOP Li -0.08; H 0.08; ----------------------------------------------------------------------------- @ 11 -7.41374774655 3.34D-07 -4.65D-13 2 0 0 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -7.413747746548 3.34D-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 -2.68544863 -0.28162680 -0.00344891 0.04930945 0.05145400 0.14756084 0.17108962 0.17149545 0.18175801 0.35327940 0.39456665 0.44774804 0.45707052 0.46297256 0.50653971 0.68442561 0.79476456 0.93337163 0.99042665 1.04751927 1.18855573 1.24037678 2 B1 0.02982600 0.09613223 0.17609843 0.25435130 0.45014604 0.49444359 0.50307748 0.56676412 0.96898521 1.09908513 1.23744291 1.24846857 1.27771371 1.34717919 1.81969758 1.98059782 2.95192917 3.52426751 4.88089235 5.90202515 3 B2 0.02982600 0.09613223 0.17609843 0.25435130 0.45014604 0.49444359 0.50307748 0.56676412 0.96898521 1.09908513 1.23744291 1.24846857 1.27771371 1.34717919 1.81969758 1.98059782 2.95192917 3.52426751 4.88089235 5.90202515 4 A2 0.17108962 0.45707052 0.50653971 0.99042665 1.24037678 1.24925683 1.31305716 1.94372455 3.20073300 6.23831880 8.82755943 E(LUMO) : -0.00344891 au (symmetry 1) - E(HOMO) : -0.28162680 au (symmetry 1) ------------------------------------------ gap : 0.27817789 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.536 0.437 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.413747746548 @ Nuclear repulsion: 2.727272727273 @ Electronic energy: -10.141020473821 @ Final gradient norm: 0.000000334255 Date and time (Linux) : Sat Jan 18 07:21:18 2020 Host name : nazare095.cluster 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 1.0057 0.0619 -0.0169 0.0262 0.0185 -0.0980 -0.0000 2 Li :s 0.0307 0.5427 0.0063 -0.0128 -0.0452 -0.0392 -0.0000 3 Li :s 0.2578 0.0498 13.5954 7.3952 47.4032 57.4033 -0.0000 4 Li :s 0.2617 0.4623 -20.0773 -33.7724 -68.0973 -97.6155 0.0000 5 Li :s -0.0085 0.0216 2.4773 3.8971 5.9747 5.8266 -0.0000 6 Li :pz 0.0545 0.2074 -0.0832 -0.0629 0.0630 -0.0178 0.0000 7 Li :pz 0.0242 0.0037 -0.3410 -2.4936 -0.0236 -5.9973 0.0000 8 Li :pz 0.0011 0.0645 0.2257 -1.7494 2.1003 -0.3598 -0.0000 9 Li :pz -0.0002 0.0027 -0.5290 1.4292 -1.0820 0.4707 0.0000 10 Li :dxx -0.0190 -0.0087 0.0103 0.0940 0.0190 0.1713 0.4082 11 Li :dyy -0.0190 -0.0087 0.0103 0.0940 0.0190 0.1713 -0.4082 12 Li :dzz -0.0107 -0.0122 -0.0918 0.2286 -0.3828 -0.3095 0.0000 13 Li :dxx -0.0681 0.0057 0.4583 0.4512 1.2059 3.6774 -1.8274 14 Li :dyy -0.0681 0.0057 0.4583 0.4512 1.2059 3.6774 1.8274 15 Li :dzz -0.0672 0.0171 0.6382 0.0449 2.2487 3.3441 -0.0000 16 Li :dxx -0.0404 -0.0320 2.3055 3.7329 7.8613 11.6605 0.9069 17 Li :dyy -0.0404 -0.0320 2.3055 3.7329 7.8613 11.6605 -0.9069 18 Li :dzz -0.0402 -0.0313 2.5318 3.3071 8.3271 13.2861 -0.0000 19 Li :fxxz -0.0014 0.0135 0.0591 0.0362 0.1675 0.5172 0.0135 20 Li :fyyz -0.0014 0.0135 0.0591 0.0362 0.1675 0.5172 -0.0135 21 Li :fzzz -0.0014 0.0111 0.0406 0.1004 0.1092 0.4116 -0.0000 22 Li :fxxz -0.0016 0.0158 0.1379 0.0076 0.4001 1.2115 -0.0426 23 Li :fyyz -0.0016 0.0158 0.1379 0.0076 0.4001 1.2115 0.0426 24 Li :fzzz -0.0020 0.0145 0.1681 -0.0517 0.5000 1.2876 -0.0000 25 Li :g500 0.0009 -0.0005 -0.0085 0.0062 -0.0176 -0.0605 0.1392 26 Li :g500 0.0018 -0.0011 -0.0169 0.0124 -0.0351 -0.1211 -0.0000 27 Li :g500 0.0015 -0.0032 -0.0293 0.0352 -0.1125 -0.1183 0.1392 28 Li :g500 0.0009 -0.0005 -0.0085 0.0062 -0.0176 -0.0605 -0.1392 29 Li :g500 0.0015 -0.0032 -0.0293 0.0352 -0.1125 -0.1183 -0.1392 30 Li :g500 0.0007 -0.0028 -0.0207 0.0380 -0.0941 -0.0567 0.0000 31 H :s 0.4433 0.8289 -0.1939 -0.1289 0.1950 0.1558 0.0000 32 H :s -0.1348 -0.0073 0.1019 0.0665 0.2095 0.6501 -0.0000 33 H :s -0.3014 -0.0472 0.8773 1.0704 2.2296 8.3003 -0.0000 34 H :s -0.1306 -0.1174 -4.6676 9.6633 -16.0978 -21.2747 0.0000 35 H :pz -0.0318 0.0075 0.0033 0.0481 -0.0055 0.0901 -0.0000 36 H :pz 0.0707 -0.0270 -0.0112 -0.2045 -0.0009 -0.3899 0.0000 37 H :pz 0.0349 0.0257 -0.1319 -0.5570 -0.3179 -1.0591 0.0000 41 H :dxx -0.0071 -0.0014 0.0152 0.0037 0.0326 0.0816 0.0002 42 H :dyy -0.0071 -0.0014 0.0152 0.0037 0.0326 0.0816 -0.0002 43 H :dzz -0.0169 -0.0064 0.0152 0.0333 0.0285 0.0805 -0.0000 44 H :fxxz -0.0053 0.0026 0.0003 0.0180 -0.0016 0.0312 -0.0002 45 H :fyyz -0.0053 0.0026 0.0003 0.0180 -0.0016 0.0312 0.0002 46 H :fzzz -0.0059 0.0028 0.0006 0.0163 -0.0016 0.0325 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0365 -0.2083 -0.2633 -0.0307 -0.3130 2 Li :s -0.1566 -0.4505 -0.6565 0.0586 -0.4031 3 Li :s -81.2003 18.1368 121.4528 65.8628 20.5993 4 Li :s 94.2058 31.2625-167.7191 7.3052 22.0469 5 Li :s -5.3139 -2.9038 6.9169 -1.1398 -1.5941 6 Li :pz 0.1328 0.0024 -0.0740 0.2505 0.0460 7 Li :pz -2.3416 3.4726 -9.9642 8.0131 -1.4746 8 Li :pz -4.3973 4.4810 2.8322 5.9717 2.2392 9 Li :pz 1.1403 -1.0146 -0.2484 -0.9354 -0.2236 10 Li :dxx -0.0605 -0.2205 0.8279 -0.2458 -0.3625 11 Li :dyy -0.0605 -0.2205 0.8279 -0.2458 -0.3625 12 Li :dzz 0.9099 -1.0340 -1.6789 -3.3091 -1.0391 13 Li :dxx -1.1478 1.2131 6.2494 0.6667 4.2564 14 Li :dyy -1.1478 1.2131 6.2494 0.6667 4.2564 15 Li :dzz -4.4412 2.5381 11.0791 10.4137 2.1803 16 Li :dxx -11.6741 -3.3531 22.4006 0.1203 -2.5720 17 Li :dyy -11.6741 -3.3531 22.4006 0.1203 -2.5720 18 Li :dzz -12.3553 -1.0994 24.6489 1.7149 0.0466 19 Li :fxxz -0.2071 0.2094 1.1792 0.1918 0.6296 20 Li :fyyz -0.2071 0.2094 1.1792 0.1918 0.6296 21 Li :fzzz -0.0855 -0.0519 0.8402 -0.2344 0.1730 22 Li :fxxz -0.5972 0.8227 3.1441 1.7257 1.4977 23 Li :fyyz -0.5972 0.8227 3.1441 1.7257 1.4977 24 Li :fzzz -0.8252 1.0188 3.4587 1.8904 1.9218 25 Li :g500 -0.0042 -0.0675 0.0241 0.0080 -0.2003 26 Li :g500 -0.0085 -0.1350 0.0482 0.0160 -0.4007 27 Li :g500 0.2261 -0.2321 -0.3788 -0.7609 -0.2491 28 Li :g500 -0.0042 -0.0675 0.0241 0.0080 -0.2003 29 Li :g500 0.2261 -0.2321 -0.3788 -0.7609 -0.2491 30 Li :g500 0.2324 -0.1937 -0.4102 -0.8247 -0.0998 31 H :s 0.2269 -0.2244 -0.1080 0.3396 -0.1693 32 H :s -0.2730 0.1405 1.2043 -0.5320 0.8810 33 H :s -2.8339 2.6784 20.8306 7.1238 6.4362 34 H :s 36.6149 -44.0569 -75.6120 -85.2171 -49.8439 35 H :pz 0.0398 -0.0724 0.1459 -0.0726 -0.0412 36 H :pz -0.1535 0.3209 -0.6778 0.3471 0.1877 37 H :pz 0.2586 1.1110 -2.0677 2.4660 1.1611 41 H :dxx -0.0474 0.0268 0.1425 -0.0972 0.1433 42 H :dyy -0.0474 0.0268 0.1425 -0.0972 0.1433 43 H :dzz -0.0334 -0.0635 0.1324 -0.2580 0.0217 44 H :fxxz 0.0164 -0.0291 0.0512 -0.0294 -0.0204 45 H :fyyz 0.0164 -0.0291 0.0512 -0.0294 -0.0204 46 H :fzzz 0.0157 -0.0227 0.0534 -0.0182 -0.0116 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0161 -0.1037 -0.0350 0.0667 0.0075 0.0000 -0.0388 2 Li :px -1.3838 -3.1684 -2.4036 -7.6653 -0.4869 -0.0000 -7.6128 3 Li :px -0.6818 -2.4672 -0.5083 -3.6000 -0.1428 -0.0000 -0.5919 4 Li :px 1.2858 1.4040 0.1364 1.1182 0.0251 0.0000 0.1048 5 Li :dxz -0.3858 -0.5794 -1.2772 -1.7175 -1.7242 -0.0000 -2.3586 6 Li :dxz 0.6243 0.2084 4.0645 1.1555 7.8926 0.0000 5.0772 7 Li :dxz -0.2096 0.2096 -1.8211 -0.0747 -1.6148 -0.0000 -0.9193 8 Li :fxxx 0.0878 0.1836 0.1450 0.4971 -0.0547 0.0826 0.5712 9 Li :fxyy 0.0878 0.1836 0.1450 0.4971 -0.0547 -0.2478 0.5712 10 Li :fxzz -0.0157 -0.0373 -0.0416 -0.1171 0.1163 -0.0000 -0.2816 11 Li :fxxx 0.1701 0.3831 0.2127 1.0299 0.1923 -0.2634 0.5032 12 Li :fxyy 0.1701 0.3831 0.2127 1.0299 0.1923 0.7901 0.5032 13 Li :fxzz 0.1838 0.4016 0.3176 1.1258 -0.4360 0.0000 1.4470 14 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 0.0077 -0.3868 15 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 -0.0231 -0.3868 16 Li :g500 -0.0776 -0.0776 -0.3559 -0.2622 -0.6275 0.0000 -0.5117 17 H :px 0.0087 0.0012 0.0151 0.0101 0.3347 -0.0000 -0.3226 18 H :px -0.0184 -0.0024 -0.0548 0.0380 -1.2434 0.0000 1.2962 19 H :px 0.6966 1.4714 1.0392 3.9978 0.7733 -0.0000 2.8109 20 H :dxz 0.0018 0.0054 0.0013 0.0110 -0.0004 -0.0000 0.0013 21 H :dxz -0.0279 -0.0607 -0.0305 -0.1617 -0.0243 -0.0000 -0.0883 22 H :fxxx 0.0032 0.0022 0.0063 0.0044 0.1206 -0.0020 -0.1176 23 H :fxyy 0.0032 0.0022 0.0063 0.0044 0.1206 0.0061 -0.1176 24 H :fxzz 0.0041 0.0037 0.0074 0.0088 0.1249 -0.0000 -0.1154 Orbital 8 9 10 1 Li :px 0.4071 0.0558 -0.1414 2 Li :px 18.7463 -9.6719 36.7764 3 Li :px 3.4114 -0.5706 2.8186 4 Li :px -0.8014 0.0982 -0.5758 5 Li :dxz 3.4592 -4.8347 6.5555 6 Li :dxz -2.4719 12.8982 -2.5210 7 Li :dxz 0.1081 -1.5122 -0.0100 8 Li :fxxx -0.9974 0.5273 -2.1808 9 Li :fxyy -0.9974 0.5273 -2.1808 10 Li :fxzz 0.2059 0.0260 0.5848 11 Li :fxxx -2.1162 0.8553 -3.2799 12 Li :fxyy -2.1162 0.8553 -3.2799 13 Li :fxzz -2.1398 0.8252 -3.6472 14 Li :g500 0.3347 -1.2671 0.3873 15 Li :g500 0.3347 -1.2671 0.3873 16 Li :g500 0.5409 -1.3864 0.8932 17 H :px -0.0609 0.2574 0.2327 18 H :px 0.1872 -0.9958 -1.1424 19 H :px -8.1945 4.5977 -16.2107 20 H :dxz -0.0254 0.0089 -0.0356 21 H :dxz 0.3097 -0.1176 0.6111 22 H :fxxx -0.0293 0.0963 0.0800 23 H :fxyy -0.0293 0.0963 0.0800 24 H :fxzz -0.0370 0.1003 0.0612 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0161 -0.1037 -0.0350 0.0667 0.0075 0.0000 -0.0388 2 Li :py -1.3838 -3.1684 -2.4036 -7.6653 -0.4869 -0.0000 -7.6128 3 Li :py -0.6818 -2.4672 -0.5083 -3.6000 -0.1428 -0.0000 -0.5919 4 Li :py 1.2858 1.4040 0.1364 1.1182 0.0251 0.0000 0.1048 5 Li :dyz -0.3858 -0.5794 -1.2772 -1.7175 -1.7242 -0.0000 -2.3586 6 Li :dyz 0.6243 0.2084 4.0645 1.1555 7.8926 0.0000 5.0772 7 Li :dyz -0.2096 0.2096 -1.8211 -0.0747 -1.6148 -0.0000 -0.9193 8 Li :fxxy 0.0878 0.1836 0.1450 0.4971 -0.0547 -0.2478 0.5712 9 Li :fyyy 0.0878 0.1836 0.1450 0.4971 -0.0547 0.0826 0.5712 10 Li :fyzz -0.0157 -0.0373 -0.0416 -0.1171 0.1163 -0.0000 -0.2816 11 Li :fxxy 0.1701 0.3831 0.2127 1.0299 0.1923 0.7901 0.5032 12 Li :fyyy 0.1701 0.3831 0.2127 1.0299 0.1923 -0.2634 0.5032 13 Li :fyzz 0.1838 0.4016 0.3176 1.1258 -0.4360 0.0000 1.4470 14 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 -0.0231 -0.3868 15 Li :g500 -0.0607 -0.0404 -0.3285 -0.1614 -0.6421 0.0077 -0.3868 16 Li :g500 -0.0776 -0.0776 -0.3559 -0.2622 -0.6275 -0.0000 -0.5117 17 H :py 0.0087 0.0012 0.0151 0.0101 0.3347 -0.0000 -0.3226 18 H :py -0.0184 -0.0024 -0.0548 0.0380 -1.2434 0.0000 1.2962 19 H :py 0.6966 1.4714 1.0392 3.9978 0.7733 0.0000 2.8109 20 H :dyz 0.0018 0.0054 0.0013 0.0110 -0.0004 0.0000 0.0013 21 H :dyz -0.0279 -0.0607 -0.0305 -0.1617 -0.0243 0.0000 -0.0883 22 H :fxxy 0.0032 0.0022 0.0063 0.0044 0.1206 0.0061 -0.1176 23 H :fyyy 0.0032 0.0022 0.0063 0.0044 0.1206 -0.0020 -0.1176 24 H :fyzz 0.0041 0.0037 0.0074 0.0088 0.1249 -0.0000 -0.1154 Orbital 8 9 10 1 Li :py 0.4071 0.0558 -0.1414 2 Li :py 18.7463 -9.6719 36.7764 3 Li :py 3.4114 -0.5706 2.8186 4 Li :py -0.8014 0.0982 -0.5758 5 Li :dyz 3.4592 -4.8347 6.5555 6 Li :dyz -2.4719 12.8982 -2.5210 7 Li :dyz 0.1081 -1.5122 -0.0100 8 Li :fxxy -0.9974 0.5273 -2.1808 9 Li :fyyy -0.9974 0.5273 -2.1808 10 Li :fyzz 0.2059 0.0260 0.5848 11 Li :fxxy -2.1162 0.8553 -3.2799 12 Li :fyyy -2.1162 0.8553 -3.2799 13 Li :fyzz -2.1398 0.8252 -3.6472 14 Li :g500 0.3347 -1.2671 0.3873 15 Li :g500 0.3347 -1.2671 0.3873 16 Li :g500 0.5409 -1.3864 0.8932 17 H :py -0.0609 0.2574 0.2327 18 H :py 0.1872 -0.9958 -1.1424 19 H :py -8.1945 4.5977 -16.2107 20 H :dyz -0.0254 0.0089 -0.0356 21 H :dyz 0.3097 -0.1176 0.6111 22 H :fxxy -0.0293 0.0963 0.0800 23 H :fyyy -0.0293 0.0963 0.0800 24 H :fyzz -0.0370 0.1003 0.0612 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8164 1.5673 0.9815 3.0470 0.0973 -0.0000 0.4640 2 Li :dxy 3.6548 -7.5788 -4.1857 -11.5686 0.3866 0.0000 -0.3807 3 Li :dxy -1.8139 1.5990 0.8521 1.4501 -0.0311 -0.0000 0.0606 4 Li :fxyz -0.0270 -0.2571 0.4571 -0.2254 -0.0416 0.0000 1.7690 5 Li :fxyz 0.0852 0.7201 -1.1398 0.1148 0.1114 0.0000 -1.0770 6 Li :g500 -0.2784 0.5820 0.2948 1.0844 -0.1587 0.2887 0.0044 7 Li :g500 -0.2784 0.5820 0.2948 1.0844 -0.1587 -0.2887 0.0044 8 Li :g500 -0.2785 0.5483 0.3542 1.0645 0.6281 -0.0000 0.1112 9 H :dxy -0.0002 -0.0117 0.0142 -0.0062 0.0263 0.0000 0.0458 10 H :dxy -0.0003 0.0767 -0.1162 0.0766 -0.1931 -0.0000 -0.3199 11 H :fxyz 0.0005 -0.0000 0.0031 -0.0090 -0.0128 -0.0000 0.0015 Orbital 8 9 10 1 Li :dxy -0.7658 -1.1865 0.0303 2 Li :dxy 10.2258 -2.2310 2.4645 3 Li :dxy -0.9850 0.1782 -0.2316 4 Li :fxyz 0.0375 -1.1940 -0.0067 5 Li :fxyz -0.0083 0.5243 -0.0085 6 Li :g500 -1.1321 0.3222 -0.2718 7 Li :g500 -1.1321 0.3222 -0.2718 8 Li :g500 -1.1305 0.0783 -0.3488 9 H :dxy 0.0196 -0.1595 -0.1371 10 H :dxy -0.1563 2.0638 -0.1255 11 H :fxyz 0.0120 -0.0317 1.0562 Total CPU time used in SIRIUS : 1.64 seconds Total wall time used in SIRIUS : 0.46 seconds Date and time (Linux) : Sat Jan 18 07:21:18 2020 Host name : nazare095.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -7.4827733733061379 Iter. 1: Coupled cluster CC2 energy : -7.4827655336195535 Iter. 2: Coupled cluster CC2 energy : -7.4829841376061541 Iter. 3: Coupled cluster CC2 energy : -7.4829982843878673 Iter. 4: Coupled cluster CC2 energy : -7.4829884938776052 Iter. 5: Coupled cluster CC2 energy : -7.4829928016292113 Iter. 6: Coupled cluster CC2 energy : -7.4829939788279098 Iter. 7: Coupled cluster CC2 energy : -7.4829936217375232 Iter. 8: Coupled cluster CC2 energy : -7.4829936401630892 Iter. 9: Coupled cluster CC2 energy : -7.4829936468238643 CC2 energy converged to within 0.10D-07 is -7.482993646824 Final 2-norm of the CC vector function: 9.01944339D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4137477465 Total MP2 energy: -7.4827733733 Total CC2 energy: -7.4829936468 +--------------------------------------------+ ! 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: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0855228261 2.3271944805 2 0.2037598932 5.5445887416 3 0.2122522818 5.7756783904 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.397470820693761 @@ 1 2 -7.279233753580701 @@ 1 3 -7.270741364991016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0167 % Double Excitation Contribution : 2.9833 % ||T1||/||T2|| : 5.7026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.795029 | | 1 1 | 3 2 | 47 | | -0.507164 | | 1 1 | 6 2 | 50 | | -0.250391 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.060683 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.040466 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.065437 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.054627 | | 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.041669 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.040101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1501 % Double Excitation Contribution : 4.8499 % ||T1||/||T2|| : 4.4293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.475559 | | 1 1 | 2 2 | 46 | | 0.505701 | | 1 1 | 3 2 | 47 | | 0.602966 | | 1 1 | 6 2 | 50 | | 0.240834 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.058827 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.092988 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.065186 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.056077 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.044384 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.049237 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.044063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195090 Printed all double excitations greater than 0.044045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4991 % Double Excitation Contribution : 4.5009 % ||T1||/||T2|| : 4.6063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.307881 | | 1 1 | 2 2 | 46 | | 0.797290 | | 1 1 | 3 2 | 47 | | -0.384673 | | 1 1 | 6 2 | 50 | | -0.211098 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.043654 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.042758 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.066326 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.066546 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.076367 | | 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.052367 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.066127 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.061235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042431 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0612833641 1.6676051676 2 0.1880496271 5.1170906547 3 0.2054794357 5.5913798724 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.421710282674320 @@ 1 2 -7.294944019683042 @@ 1 3 -7.277514211112379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5881 % Double Excitation Contribution (+/-): 0.0135 % / 0.3984 % ||T1||/||T2|| : 15.5493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.760961 | | 1 1 | 3 2 | 47 | | -0.509448 | | 1 1 | 6 2 | 50 | | -0.322714 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.016278 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025252 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.015306 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.019944 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.013698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199588 Printed all double excitations greater than 0.012836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1724 % Double Excitation Contribution (+/-): 0.0068 % / 0.8208 % ||T1||/||T2|| : 10.9465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.817643 | | 1 1 | 4 2 | 48 | | -0.335959 | | 1 1 | 7 2 | 51 | | 0.331120 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043782 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.021447 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.022677 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.027925 | | 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | 0.019497 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.019073 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.031079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7534 % Double Excitation Contribution (+/-): 0.0094 % / 1.2372 % ||T1||/||T2|| : 8.9005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.604534 | | 1 1 | 3 2 | 47 | | 0.699567 | | 1 1 | 6 2 | 50 | | 0.326620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025278 | | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.053149 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.032034 | | 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.031070 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.027155 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.027980 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.033482 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.024215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022330 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1408763301 3.8334399455 2 0.2251943200 6.1278491623 3 0.2809747177 7.6457109969 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.342117316683094 @@ 2 2 -7.257799326866714 @@ 2 3 -7.202018929115105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5574 % Double Excitation Contribution : 4.4426 % ||T1||/||T2|| : 4.6378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.693331 | | 2 1 | 2 2 | 26 | | -0.633131 | | 2 1 | 4 2 | 28 | | 0.232709 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070803 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.047774 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063801 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.042715 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047537 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.058860 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195507 Printed all double excitations greater than 0.042155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0465 % Double Excitation Contribution : 4.9535 % ||T1||/||T2|| : 4.3804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.674885 | | 2 1 | 2 2 | 26 | | 0.623917 | | 2 1 | 4 2 | 28 | | -0.315546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080005 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.071874 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077967 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.053816 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.057574 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.052832 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.046988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.194984 Printed all double excitations greater than 0.044513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3490 % Double Excitation Contribution : 4.6510 % ||T1||/||T2|| : 4.5278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.960788 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.076247 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.070723 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.084843 | | 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.054259 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.068223 | | 2 1 1 1 | 12 5 2 2 | 36 49 | 2340 | -0.047784 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.073358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195294 Printed all double excitations greater than 0.043133 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1067568637 2.9050020362 2 0.2175111033 5.9187782014 3 0.2716212159 7.3911892664 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.376236783086624 @@ 2 2 -7.265482543538986 @@ 2 3 -7.211372430887760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5683 % Double Excitation Contribution (+/-): 0.0099 % / 0.4218 % ||T1||/||T2|| : 15.1877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.570077 | | 2 1 | 2 2 | 26 | | 0.675131 | | 2 1 | 3 2 | 27 | | 0.235945 | | 2 1 | 4 2 | 28 | | -0.360840 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017110 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.015085 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.019007 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.016460 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.013533 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016708 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.014540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199568 Printed all double excitations greater than 0.013140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7577 % Double Excitation Contribution (+/-): 0.0083 % / 1.2339 % ||T1||/||T2|| : 8.9162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.806535 | | 2 1 | 2 2 | 26 | | 0.450029 | | 2 1 | 4 2 | 28 | | -0.325182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.043040 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.033807 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026279 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041683 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027383 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028499 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.034678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0606 % Double Excitation Contribution (+/-): 0.0082 % / 0.9312 % ||T1||/||T2|| : 10.2688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.327053 | | 2 1 | 3 2 | 27 | | 0.919997 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.038644 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.026903 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.022497 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.035209 | | 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.022158 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.020585 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.032075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019385 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1408763301 3.8334399455 2 0.2251943200 6.1278491623 3 0.2809747177 7.6457109969 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.342117316683096 @@ 3 2 -7.257799326866705 @@ 3 3 -7.202018929115090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5574 % Double Excitation Contribution : 4.4426 % ||T1||/||T2|| : 4.6378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.693331 | | 3 1 | 2 2 | 26 | | -0.633131 | | 3 1 | 4 2 | 28 | | 0.232709 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070803 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.047774 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063801 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.042715 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047537 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.058860 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195507 Printed all double excitations greater than 0.042155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0465 % Double Excitation Contribution : 4.9535 % ||T1||/||T2|| : 4.3804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.674885 | | 3 1 | 2 2 | 26 | | 0.623917 | | 3 1 | 4 2 | 28 | | -0.315546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.080005 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.071874 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077967 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.053816 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.057574 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.052832 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.046988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.194984 Printed all double excitations greater than 0.044513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3490 % Double Excitation Contribution : 4.6510 % ||T1||/||T2|| : 4.5278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.960788 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.076247 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.070723 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.084843 | | 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.054259 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.068223 | | 3 1 1 1 | 12 5 2 2 | 36 49 | 2340 | -0.047784 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.073358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195294 Printed all double excitations greater than 0.043133 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1067568637 2.9050020362 2 0.2175111033 5.9187782014 3 0.2716212159 7.3911892664 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.376236783086624 @@ 3 2 -7.265482543538978 @@ 3 3 -7.211372430887752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5683 % Double Excitation Contribution (+/-): 0.0099 % / 0.4218 % ||T1||/||T2|| : 15.1877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.570077 | | 3 1 | 2 2 | 26 | | 0.675131 | | 3 1 | 3 2 | 27 | | 0.235945 | | 3 1 | 4 2 | 28 | | -0.360840 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017110 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.015085 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.019007 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.016460 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.013533 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016708 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.014540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199568 Printed all double excitations greater than 0.013140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7577 % Double Excitation Contribution (+/-): 0.0083 % / 1.2339 % ||T1||/||T2|| : 8.9162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.806535 | | 3 1 | 2 2 | 26 | | 0.450029 | | 3 1 | 4 2 | 28 | | -0.325182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.043040 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.033807 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026279 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041683 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.027383 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.028499 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.034678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0606 % Double Excitation Contribution (+/-): 0.0082 % / 0.9312 % ||T1||/||T2|| : 10.2688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.327053 | | 3 1 | 3 2 | 27 | | 0.919997 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.038644 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.026903 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.022497 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.035209 | | 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.022158 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.020585 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.032075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019385 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2737559013 7.4492770090 2 0.5250908579 14.2884490797 3 0.5536435242 15.0654066532 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.209237745562050 @@ 4 2 -6.957902788914395 @@ 4 3 -6.929350122594955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8956 % Double Excitation Contribution : 5.1044 % ||T1||/||T2|| : 4.3117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.962443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091683 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.068159 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.051992 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.091989 | | 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.055881 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.048159 | | 4 1 1 1 | 8 3 1 2 | 8 47 | 3324 | -0.050044 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.068055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.194829 Printed all double excitations greater than 0.045186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2076 % Double Excitation Contribution : 5.7924 % ||T1||/||T2|| : 4.0329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.867495 | | 4 1 | 3 2 | 14 | | -0.398854 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.066765 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.049122 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.049122 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.072804 | | 4 1 1 1 | 2 7 1 2 | 2 51 | 3406 | 0.048603 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.066872 | | 4 1 1 1 | 6 7 1 2 | 6 51 | 3410 | -0.050148 | | 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.053622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194121 Printed all double excitations greater than 0.048135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8064 % Double Excitation Contribution : 5.1936 % ||T1||/||T2|| : 4.2725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.423103 | | 4 1 | 3 2 | 14 | | -0.872535 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | 0.059398 | | 4 1 1 1 | 2 11 1 2 | 2 55 | 3494 | 0.048142 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | -0.064544 | | 4 1 1 1 | 6 11 1 2 | 6 55 | 3498 | -0.045614 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.060375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194737 Printed all double excitations greater than 0.045579 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 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 0.2748317452 7.4785522125 2 0.5256790935 14.3044557854 3 0.5526822718 15.0392496437 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.208161901594170 @@ 4 2 -6.957314553286958 @@ 4 3 -6.930311375034524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0412 % Double Excitation Contribution (+/-): 0.0080 % / 0.9508 % ||T1||/||T2|| : 10.1633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.981738 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.039924 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.031481 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.023050 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.039470 | | 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.026308 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.025314 | | 4 1 1 1 | 8 3 1 2 | 8 47 | (-) 3324 | 0.021835 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.034055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1118 % Double Excitation Contribution (+/-): 0.0090 % / 0.8792 % ||T1||/||T2|| : 10.5636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.852238 | | 4 1 | 3 2 | 14 | | -0.480987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.019025 | | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.031341 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.023592 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.031904 | | 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.019948 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.024993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1598 % Double Excitation Contribution (+/-): 0.0080 % / 0.8322 % ||T1||/||T2|| : 10.8634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.493962 | | 4 1 | 3 2 | 14 | | -0.860061 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.020191 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.020845 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.029196 | | 4 1 1 1 | 2 11 1 2 | 2 55 | (-) 3494 | -0.022090 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.028291 | | 4 1 1 1 | 6 11 1 2 | 6 55 | (-) 3498 | 0.019315 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.026868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018333 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -7.4829936468238643 Iter. 1: Coupled cluster CCSD energy : -7.4925135437573971 Iter. 2: Coupled cluster CCSD energy : -7.4970215819087764 Iter. 3: Coupled cluster CCSD energy : -7.4970193236925589 Iter. 4: Coupled cluster CCSD energy : -7.4970243221680164 Iter. 5: Coupled cluster CCSD energy : -7.4971127019767474 Iter. 6: Coupled cluster CCSD energy : -7.4971239780857237 Iter. 7: Coupled cluster CCSD energy : -7.4971156056129287 Iter. 8: Coupled cluster CCSD energy : -7.4971190589186341 Iter. 9: Coupled cluster CCSD energy : -7.4971195290454951 Iter. 10: Coupled cluster CCSD energy : -7.4971194561549677 Iter. 11: Coupled cluster CCSD energy : -7.4971193755130034 Iter. 12: Coupled cluster CCSD energy : -7.4971193827309568 CCSD energy converged to within 0.10D-07 is -7.497119382731 Final 2-norm of the CC vector function: 2.47724266D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4137477465 Total RSTAR energy: -7.4829936468 Total CCSD energy: -7.4971193827 +--------------------------------------------+ ! 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: 6609 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 0.0796304718 2.1668553622 2 0.1980159022 5.3882867949 3 0.2064344090 5.6173660174 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.417488910958006 @@ 1 2 -7.299103480512562 @@ 1 3 -7.290684973734698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8418 % Double Excitation Contribution : 9.1582 % ||T1||/||T2|| : 3.1495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.771499 | | 1 1 | 3 2 | 47 | | -0.489471 | | 1 1 | 6 2 | 50 | | -0.240402 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.102152 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.063407 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.131090 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.080256 | | 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.103823 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.078578 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.060928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190622 Printed all double excitations greater than 0.060525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1841 % Double Excitation Contribution : 10.8159 % ||T1||/||T2|| : 2.8715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.371523 | | 1 1 | 2 2 | 46 | | 0.639014 | | 1 1 | 3 2 | 47 | | 0.497003 | | 1 1 | 6 2 | 50 | | 0.189278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.139017 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.072411 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.088542 | | 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.068492 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.074673 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.090704 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.069878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.188875 Printed all double excitations greater than 0.065775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8866 % Double Excitation Contribution : 10.1134 % ||T1||/||T2|| : 2.9812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.397030 | | 1 1 | 2 2 | 46 | | 0.642429 | | 1 1 | 3 2 | 47 | | -0.492203 | | 1 1 | 6 2 | 50 | | -0.251815 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.066345 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.111767 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.076647 | | 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.097670 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.069417 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.089283 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.073561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.189617 Printed all double excitations greater than 0.063603 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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 0.0623875778 1.6976523486 2 0.1838165310 5.0019022495 3 0.2006798794 5.4607773006 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.434731804961224 @@ 1 2 -7.313302851720939 @@ 1 3 -7.296439503365913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0036 % Double Excitation Contribution (+/-): 0.0155 % / 0.9809 % ||T1||/||T2|| : 9.9679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.766941 | | 1 1 | 3 2 | 47 | | -0.509445 | | 1 1 | 6 2 | 50 | | -0.313469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.024057 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035798 | | 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.021230 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.022072 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.021293 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033959 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021062 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.021884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6079 % Double Excitation Contribution (+/-): 0.0057 % / 2.3864 % ||T1||/||T2|| : 6.3878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.828015 | | 1 1 | 4 2 | 48 | | -0.322736 | | 1 1 | 7 2 | 51 | | 0.332396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.068906 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.031187 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.050211 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.032830 | | 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | 0.046987 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.051888 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.032974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.197593 Printed all double excitations greater than 0.030933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1398 % Double Excitation Contribution (+/-): 0.0083 % / 2.8518 % ||T1||/||T2|| : 5.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.598033 | | 1 1 | 3 2 | 47 | | 0.692245 | | 1 1 | 6 2 | 50 | | 0.338030 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.084113 | | 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.062037 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.049275 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.041162 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.038321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197119 Printed all double excitations greater than 0.033824 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1326499231 3.6095880242 2 0.2200830834 5.9887653396 3 0.2722652374 7.4087139820 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.364469459583042 @@ 2 2 -7.277036299362583 @@ 2 3 -7.224854145327829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3647 % Double Excitation Contribution : 11.6353 % ||T1||/||T2|| : 2.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.660943 | | 2 1 | 2 2 | 26 | | -0.612896 | | 2 1 | 4 2 | 28 | | 0.223578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.107378 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.077730 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076663 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.085211 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082995 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.104213 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.075560 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069901 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.080221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.188005 Printed all double excitations greater than 0.068221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1477 % Double Excitation Contribution : 10.8523 % ||T1||/||T2|| : 2.8661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.660796 | | 2 1 | 2 2 | 26 | | 0.597778 | | 2 1 | 4 2 | 28 | | -0.303654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.101653 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.068865 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069501 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081539 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.081851 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.097312 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.090447 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.072264 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.076083 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.188836 Printed all double excitations greater than 0.065886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2568 % Double Excitation Contribution : 11.7432 % ||T1||/||T2|| : 2.7414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.919495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.138929 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.090994 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.101688 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108678 | | 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.119699 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.089955 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.129563 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.187890 Printed all double excitations greater than 0.068537 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1054462553 2.8693385663 2 0.2127257851 5.7885630702 3 0.2643107859 7.1922623464 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.391673127437544 @@ 2 2 -7.284393597613658 @@ 2 3 -7.232808596814496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4147 % Double Excitation Contribution (+/-): 0.0109 % / 1.5745 % ||T1||/||T2|| : 7.8789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.580161 | | 2 1 | 2 2 | 26 | | 0.669856 | | 2 1 | 3 2 | 27 | | 0.230854 | | 2 1 | 4 2 | 28 | | -0.346108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036139 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025227 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.028660 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.028423 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031605 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.036036 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029138 | | 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.027075 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1703 % Double Excitation Contribution (+/-): 0.0072 % / 2.8225 % ||T1||/||T2|| : 5.8599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.782129 | | 2 1 | 2 2 | 26 | | 0.468806 | | 2 1 | 4 2 | 28 | | -0.335833 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.063709 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.037511 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.048404 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047124 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.054381 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036237 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.058334 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197150 Printed all double excitations greater than 0.033644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1849 % Double Excitation Contribution (+/-): 0.0070 % / 2.8081 % ||T1||/||T2|| : 5.8756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.299452 | | 2 1 | 3 2 | 27 | | 0.919389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.072179 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038657 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.052182 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048430 | | 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.054440 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.033983 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.059017 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.033556 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1326499231 3.6095880242 2 0.2200830834 5.9887653396 3 0.2722652374 7.4087139820 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.364469459583042 @@ 3 2 -7.277036299362589 @@ 3 3 -7.224854145327861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3647 % Double Excitation Contribution : 11.6353 % ||T1||/||T2|| : 2.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.660943 | | 3 1 | 2 2 | 26 | | -0.612896 | | 3 1 | 4 2 | 28 | | 0.223578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.107378 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.077730 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076663 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.085211 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.082995 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.104213 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.075560 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069901 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.080221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.188005 Printed all double excitations greater than 0.068221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1477 % Double Excitation Contribution : 10.8523 % ||T1||/||T2|| : 2.8661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.660796 | | 3 1 | 2 2 | 26 | | 0.597778 | | 3 1 | 4 2 | 28 | | -0.303654 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.101653 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.068865 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.069501 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.081539 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.081851 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.097312 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.090447 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.072264 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.076083 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.068983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.188836 Printed all double excitations greater than 0.065886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2568 % Double Excitation Contribution : 11.7432 % ||T1||/||T2|| : 2.7414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.919495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.138929 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.090994 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.101688 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.108678 | | 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.119699 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.089955 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.129563 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.187890 Printed all double excitations greater than 0.068537 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1054462553 2.8693385663 2 0.2127257851 5.7885630702 3 0.2643107859 7.1922623464 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.391673127437543 @@ 3 2 -7.284393597613660 @@ 3 3 -7.232808596814524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4147 % Double Excitation Contribution (+/-): 0.0109 % / 1.5745 % ||T1||/||T2|| : 7.8789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.580161 | | 3 1 | 2 2 | 26 | | 0.669856 | | 3 1 | 3 2 | 27 | | 0.230854 | | 3 1 | 4 2 | 28 | | -0.346108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036139 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025227 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.028660 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.028423 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031605 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.036036 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029138 | | 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.027075 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.029710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1703 % Double Excitation Contribution (+/-): 0.0072 % / 2.8225 % ||T1||/||T2|| : 5.8599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.782129 | | 3 1 | 2 2 | 26 | | 0.468806 | | 3 1 | 4 2 | 28 | | -0.335833 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.063709 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.037511 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.048404 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047124 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.054381 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036237 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.058334 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.036728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197150 Printed all double excitations greater than 0.033644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1849 % Double Excitation Contribution (+/-): 0.0070 % / 2.8081 % ||T1||/||T2|| : 5.8756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.299452 | | 3 1 | 3 2 | 27 | | 0.919389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.072179 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.038657 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.052182 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.048430 | | 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.054440 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.033983 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.059017 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.033556 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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 0.2659380841 7.2365433826 2 0.4136884646 11.2570357531 3 0.5213416336 14.1864274970 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.231181298628386 @@ 4 2 -7.083430918143780 @@ 4 3 -6.975777749114443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9733 % Double Excitation Contribution : 12.0267 % ||T1||/||T2|| : 2.7046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.924997 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.138182 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.084444 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.099040 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.105885 | | 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.111645 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.075633 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.119887 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.076567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.187588 Printed all double excitations greater than 0.069359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7622 % Double Excitation Contribution : 93.2378 % ||T1||/||T2|| : 0.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | -0.107228 | | 4 1 | 2 2 | 13 | | 0.139528 | | 4 1 | 3 2 | 14 | | 0.177670 | | 4 1 | 4 2 | 15 | | -0.059066 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.206111 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.297290 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.213254 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.297290 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.403653 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.263613 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.213254 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.263613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8235 Printed all single excitations greater than 0.052009 Printed all double excitations greater than 0.193119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7045 % Double Excitation Contribution : 26.2955 % ||T1||/||T2|| : 1.6742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.766998 | | 4 1 | 3 2 | 14 | | -0.352163 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.185711 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.165655 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.112401 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.165652 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.112399 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.127643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9183 Printed all single excitations greater than 0.171703 Printed all double excitations greater than 0.102558 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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 0.2666096126 7.2548166019 2 0.4067621921 11.0685622917 3 0.5179478754 14.0940786374 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.230509770155837 @@ 4 2 -7.090357190616059 @@ 4 3 -6.979171507363357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1061 % Double Excitation Contribution (+/-): 0.0067 % / 2.8872 % ||T1||/||T2|| : 5.7927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.972027 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.072704 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.043953 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.052488 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.054607 | | 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.059135 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.039584 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.063176 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.040260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197085 Printed all double excitations greater than 0.034023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0210 % / 99.9790 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.214281 | | 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.311014 | | 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.224218 | | 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.311015 | | 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.427189 | | 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.282678 | | 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.224221 | | 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.282679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8260 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9365 % Double Excitation Contribution (+/-): 0.0084 % / 3.0551 % ||T1||/||T2|| : 5.6251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.860267 | | 4 1 | 3 2 | 14 | | -0.446785 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.059720 | | 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.035470 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.042658 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.045430 | | 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.047100 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.048532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.035006 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -7.4971193827309568 Iter. 1: Coupled cluster CC3 energy : -7.4975390917990472 Iter. 2: Coupled cluster CC3 energy : -7.4976369023363221 Iter. 3: Coupled cluster CC3 energy : -7.4976828995350608 Iter. 4: Coupled cluster CC3 energy : -7.4976871532608484 Iter. 5: Coupled cluster CC3 energy : -7.4976826822512050 Iter. 6: Coupled cluster CC3 energy : -7.4976831094938658 Iter. 7: Coupled cluster CC3 energy : -7.4976838641058920 Iter. 8: Coupled cluster CC3 energy : -7.4976839487522753 Iter. 9: Coupled cluster CC3 energy : -7.4976839847392167 Iter. 10: Coupled cluster CC3 energy : -7.4976840085998999 Iter. 11: Coupled cluster CC3 energy : -7.4976840344828144 Iter. 12: Coupled cluster CC3 energy : -7.4976840439518329 CC3 energy converged to within 0.10D-07 is -7.497684043952 Final 2-norm of the CC vector function: 2.18838770D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.4137477465 Total RSTAR energy: -7.4971193827 Total CC3 energy: -7.4976840440 +--------------------------------------------+ ! 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: 6609 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= 0.206434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0784913436 2.1358581079 2 0.1967865408 5.3548341701 3 0.2052426989 5.5849379371 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.419192700351235 @@ 1 2 -7.300897503114945 @@ 1 3 -7.292441345014296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1615 % Double Excitation Contribution : 9.8385 % ||T1||/||T2|| : 3.0272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.769181 | | 1 1 | 3 2 | 47 | | -0.487120 | | 1 1 | 6 2 | 50 | | -0.239224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.107169 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.065870 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.137774 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082474 | | 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.108844 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080736 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.063939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.189907 Printed all double excitations greater than 0.062733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5723 % Double Excitation Contribution : 11.4277 % ||T1||/||T2|| : 2.7840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.360264 | | 1 1 | 2 2 | 46 | | 0.648843 | | 1 1 | 3 2 | 47 | | 0.487302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.145218 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.073134 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.091542 | | 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.073043 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.077446 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.094172 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.071091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.188226 Printed all double excitations greater than 0.067610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3982 % Double Excitation Contribution : 10.6018 % ||T1||/||T2|| : 2.9038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.405079 | | 1 1 | 2 2 | 46 | | 0.625191 | | 1 1 | 3 2 | 47 | | -0.502253 | | 1 1 | 6 2 | 50 | | -0.254840 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.070507 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.115535 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.075873 | | 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.099666 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.068922 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088924 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.078357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.189101 Printed all double excitations greater than 0.065121 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= 0.205243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078492 2.135864 2 0.196787 5.354840 3 0.205243 5.584944 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 -7.292441133939660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1615 % Double Excitation Contribution : 9.8385 % ||T1||/||T2|| : 3.0272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.769181 | | 1 1 | 3 2 | 47 | | -0.487120 | | 1 1 | 6 2 | 50 | | -0.239224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.107169 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.065870 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.137774 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082474 | | 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.108844 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080736 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.063939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.189907 Printed all double excitations greater than 0.062733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5724 % Double Excitation Contribution : 11.4276 % ||T1||/||T2|| : 2.7840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.360266 | | 1 1 | 2 2 | 46 | | 0.648840 | | 1 1 | 3 2 | 47 | | 0.487304 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.145218 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.073134 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.091542 | | 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.073042 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.077446 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.094171 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.071091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.188226 Printed all double excitations greater than 0.067610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3982 % Double Excitation Contribution : 10.6018 % ||T1||/||T2|| : 2.9038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.405077 | | 1 1 | 2 2 | 46 | | 0.625194 | | 1 1 | 3 2 | 47 | | -0.502250 | | 1 1 | 6 2 | 50 | | -0.254839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.070507 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.115535 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.075873 | | 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.099666 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.068922 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088925 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.078357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.189101 Printed all double excitations greater than 0.065121 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= 0.196787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078493 2.135908 2 0.196788 5.354882 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.300895738661471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1615 % Double Excitation Contribution : 9.8385 % ||T1||/||T2|| : 3.0272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.769180 | | 1 1 | 3 2 | 47 | | -0.487121 | | 1 1 | 6 2 | 50 | | -0.239225 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.107169 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.065869 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.137774 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082474 | | 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.108844 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080736 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.063939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.189907 Printed all double excitations greater than 0.062733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5724 % Double Excitation Contribution : 11.4276 % ||T1||/||T2|| : 2.7840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.360267 | | 1 1 | 2 2 | 46 | | 0.648840 | | 1 1 | 3 2 | 47 | | 0.487303 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.145218 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.073134 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.091542 | | 1 1 1 1 | 6 2 2 2 | 50 46 | 1271 | 0.073042 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.077446 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.094171 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | 0.071091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.188226 Printed all double excitations greater than 0.067610 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.078493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078519 2.136614 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.419164924978102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1711 % Double Excitation Contribution : 9.8289 % ||T1||/||T2|| : 3.0289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.769224 | | 1 1 | 3 2 | 47 | | -0.487149 | | 1 1 | 6 2 | 50 | | -0.239223 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.107090 | | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.065831 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.137659 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082447 | | 1 1 1 1 | 6 1 2 2 | 50 45 | 1270 | 0.108787 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080723 | | 1 1 1 1 | 6 3 2 2 | 50 47 | 1272 | -0.063907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.189917 Printed all double excitations greater than 0.062702 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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= 0.200680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0623000990 1.6952719315 2 0.1829043726 4.9770811566 3 0.1996128497 5.4317419476 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.435383944905300 @@ 1 2 -7.314779671349504 @@ 1 3 -7.298071194208002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9534 % Double Excitation Contribution (+/-): 0.0161 % / 1.0305 % ||T1||/||T2|| : 9.7235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.767606 | | 1 1 | 3 2 | 47 | | -0.509204 | | 1 1 | 6 2 | 50 | | -0.312489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025020 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036966 | | 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.021755 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.022786 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.021889 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034705 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021423 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4470 % Double Excitation Contribution (+/-): 0.0059 % / 2.5470 % ||T1||/||T2|| : 6.1782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.829241 | | 1 1 | 4 2 | 48 | | -0.320827 | | 1 1 | 7 2 | 51 | | 0.331891 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.072012 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.032123 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.052787 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033454 | | 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | 0.049128 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.053106 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.197431 Printed all double excitations greater than 0.031956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9619 % Double Excitation Contribution (+/-): 0.0087 % / 3.0294 % ||T1||/||T2|| : 5.6493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.596365 | | 1 1 | 3 2 | 47 | | 0.692652 | | 1 1 | 6 2 | 50 | | 0.338015 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.088093 | | 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.064715 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.050499 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.042254 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.039087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196938 Printed all double excitations greater than 0.034860 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= 0.199613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.062300 1.695272 2 0.182904 4.977083 3 0.199613 5.431744 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 -7.298071128263719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9534 % Double Excitation Contribution (+/-): 0.0161 % / 1.0305 % ||T1||/||T2|| : 9.7235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.767606 | | 1 1 | 3 2 | 47 | | -0.509204 | | 1 1 | 6 2 | 50 | | -0.312489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025020 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036966 | | 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.021755 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.022786 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.021889 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034705 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021423 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4470 % Double Excitation Contribution (+/-): 0.0059 % / 2.5470 % ||T1||/||T2|| : 6.1782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.829241 | | 1 1 | 4 2 | 48 | | -0.320827 | | 1 1 | 7 2 | 51 | | 0.331891 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.072012 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.032123 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.052787 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033454 | | 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | 0.049128 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.053106 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.197431 Printed all double excitations greater than 0.031956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9619 % Double Excitation Contribution (+/-): 0.0087 % / 3.0294 % ||T1||/||T2|| : 5.6493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.596365 | | 1 1 | 3 2 | 47 | | 0.692652 | | 1 1 | 6 2 | 50 | | 0.338015 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.088093 | | 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.064715 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.050499 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.042254 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.039087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196938 Printed all double excitations greater than 0.034860 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= 0.182904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.062300 1.695267 2 0.182906 4.977113 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.314778484687943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9534 % Double Excitation Contribution (+/-): 0.0161 % / 1.0305 % ||T1||/||T2|| : 9.7235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.767606 | | 1 1 | 3 2 | 47 | | -0.509204 | | 1 1 | 6 2 | 50 | | -0.312489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025020 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036966 | | 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.021755 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.022786 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.021889 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034705 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021423 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4470 % Double Excitation Contribution (+/-): 0.0059 % / 2.5470 % ||T1||/||T2|| : 6.1782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.829241 | | 1 1 | 4 2 | 48 | | -0.320827 | | 1 1 | 7 2 | 51 | | 0.331891 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.072012 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.032123 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.052787 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033454 | | 1 1 1 1 | 6 2 2 2 | 50 46 | (-) 1271 | 0.049128 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.053106 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.197431 Printed all double excitations greater than 0.031956 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.062300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.062299 1.695239 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.435385155930401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9534 % Double Excitation Contribution (+/-): 0.0161 % / 1.0305 % ||T1||/||T2|| : 9.7235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.767606 | | 1 1 | 3 2 | 47 | | -0.509204 | | 1 1 | 6 2 | 50 | | -0.312489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.025020 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036966 | | 1 1 1 1 | 6 1 2 2 | 50 45 | (-) 1270 | 0.021755 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.022786 | | 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.021889 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.034705 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021423 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020461 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.272265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1313312496 3.5737050911 2 0.2189164615 5.9570199451 3 0.2710137514 7.3746593147 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.366352794373386 @@ 2 2 -7.278767582403172 @@ 2 3 -7.226670292582694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6313 % Double Excitation Contribution : 12.3687 % ||T1||/||T2|| : 2.6618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.658055 | | 2 1 | 2 2 | 26 | | -0.610335 | | 2 1 | 4 2 | 28 | | 0.222440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112182 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077919 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088343 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084590 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109292 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079255 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.187223 Printed all double excitations greater than 0.070338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5083 % Double Excitation Contribution : 11.4917 % ||T1||/||T2|| : 2.7752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.658802 | | 2 1 | 2 2 | 26 | | 0.595443 | | 2 1 | 4 2 | 28 | | -0.302143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070333 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072568 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095328 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.188158 Printed all double excitations greater than 0.067799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6125 % Double Excitation Contribution : 12.3875 % ||T1||/||T2|| : 2.6594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.915613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.145486 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.093219 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.106779 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110325 | | 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.124236 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.091482 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.131978 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.187203 Printed all double excitations greater than 0.070392 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= 0.271014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131332 3.573713 2 0.218917 5.957027 3 0.271014 7.374666 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 -7.226670037220265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6313 % Double Excitation Contribution : 12.3687 % ||T1||/||T2|| : 2.6618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.658055 | | 2 1 | 2 2 | 26 | | -0.610335 | | 2 1 | 4 2 | 28 | | 0.222440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112182 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077919 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088343 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084590 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109292 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079255 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.187223 Printed all double excitations greater than 0.070338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5083 % Double Excitation Contribution : 11.4917 % ||T1||/||T2|| : 2.7752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.658802 | | 2 1 | 2 2 | 26 | | 0.595443 | | 2 1 | 4 2 | 28 | | -0.302143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070333 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072568 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095328 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.188158 Printed all double excitations greater than 0.067799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6125 % Double Excitation Contribution : 12.3875 % ||T1||/||T2|| : 2.6594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.915613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.145486 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.093219 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.106779 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110325 | | 2 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.124236 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.091482 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.131978 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.187203 Printed all double excitations greater than 0.070392 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= 0.218917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131344 3.574042 2 0.218927 5.957311 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.278756902564890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6313 % Double Excitation Contribution : 12.3687 % ||T1||/||T2|| : 2.6618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.658059 | | 2 1 | 2 2 | 26 | | -0.610331 | | 2 1 | 4 2 | 28 | | 0.222438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112183 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077920 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088344 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084591 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109291 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079254 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.187223 Printed all double excitations greater than 0.070338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5083 % Double Excitation Contribution : 11.4917 % ||T1||/||T2|| : 2.7752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.658798 | | 2 1 | 2 2 | 26 | | 0.595447 | | 2 1 | 4 2 | 28 | | -0.302144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070332 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072567 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095329 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.188158 Printed all double excitations greater than 0.067799 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131364 3.574588 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.366320334399783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6427 % Double Excitation Contribution : 12.3573 % ||T1||/||T2|| : 2.6632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.658110 | | 2 1 | 2 2 | 26 | | -0.610370 | | 2 1 | 4 2 | 28 | | 0.222442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112095 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081274 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077888 | | 2 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088296 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084573 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109210 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079198 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071255 | | 2 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.187235 Printed all double excitations greater than 0.070306 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.264311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1049254446 2.8551665862 2 0.2116478729 5.7592315878 3 0.2632512975 7.1634321991 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.392758599360528 @@ 2 2 -7.286036171011681 @@ 2 3 -7.234432746485234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2948 % Double Excitation Contribution (+/-): 0.0113 % / 1.6940 % ||T1||/||T2|| : 7.5923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.581224 | | 2 1 | 2 2 | 26 | | 0.669044 | | 2 1 | 3 2 | 27 | | 0.230592 | | 2 1 | 4 2 | 28 | | -0.344656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026721 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032476 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 | | 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9995 % Double Excitation Contribution (+/-): 0.0076 % / 2.9929 % ||T1||/||T2|| : 5.6858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.779398 | | 2 1 | 2 2 | 26 | | 0.471438 | | 2 1 | 4 2 | 28 | | -0.336107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066590 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050694 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0003 % Double Excitation Contribution (+/-): 0.0073 % / 2.9924 % ||T1||/||T2|| : 5.6866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.297734 | | 2 1 | 3 2 | 27 | | 0.918961 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.075862 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.039778 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.054985 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049359 | | 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.056850 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.034759 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.060369 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034639 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= 0.263251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104925 2.855168 2 0.211648 5.759234 3 0.263251 7.163434 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 -7.234432676510928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2948 % Double Excitation Contribution (+/-): 0.0113 % / 1.6940 % ||T1||/||T2|| : 7.5923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.581224 | | 2 1 | 2 2 | 26 | | 0.669044 | | 2 1 | 3 2 | 27 | | 0.230592 | | 2 1 | 4 2 | 28 | | -0.344656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026721 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032476 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 | | 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9995 % Double Excitation Contribution (+/-): 0.0076 % / 2.9929 % ||T1||/||T2|| : 5.6858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.779398 | | 2 1 | 2 2 | 26 | | 0.471438 | | 2 1 | 4 2 | 28 | | -0.336107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066590 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050694 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0003 % Double Excitation Contribution (+/-): 0.0073 % / 2.9924 % ||T1||/||T2|| : 5.6866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.297734 | | 2 1 | 3 2 | 27 | | 0.918961 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.075862 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.039778 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.054985 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049359 | | 2 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.056850 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.034759 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.060369 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034639 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= 0.211648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104928 2.855231 2 0.211652 5.759332 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.286032495282359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2948 % Double Excitation Contribution (+/-): 0.0113 % / 1.6940 % ||T1||/||T2|| : 7.5923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.581221 | | 2 1 | 2 2 | 26 | | 0.669046 | | 2 1 | 3 2 | 27 | | 0.230592 | | 2 1 | 4 2 | 28 | | -0.344657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026720 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032475 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 | | 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9995 % Double Excitation Contribution (+/-): 0.0076 % / 2.9929 % ||T1||/||T2|| : 5.6858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.779402 | | 2 1 | 2 2 | 26 | | 0.471433 | | 2 1 | 4 2 | 28 | | -0.336105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066591 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050695 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034644 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104932 2.855358 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.392751549906832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2948 % Double Excitation Contribution (+/-): 0.0113 % / 1.6940 % ||T1||/||T2|| : 7.5923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | -0.581221 | | 2 1 | 2 2 | 26 | | 0.669046 | | 2 1 | 3 2 | 27 | | 0.230592 | | 2 1 | 4 2 | 28 | | -0.344657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026720 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 | | 2 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032475 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 | | 2 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 | | 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026117 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.272265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1313312496 3.5737050911 2 0.2189164615 5.9570199451 3 0.2710137514 7.3746593147 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.366352794373388 @@ 3 2 -7.278767582403164 @@ 3 3 -7.226670292582674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6313 % Double Excitation Contribution : 12.3687 % ||T1||/||T2|| : 2.6618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.658055 | | 3 1 | 2 2 | 26 | | -0.610335 | | 3 1 | 4 2 | 28 | | 0.222440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112182 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077919 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088343 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084590 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109292 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079255 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.187223 Printed all double excitations greater than 0.070338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5083 % Double Excitation Contribution : 11.4917 % ||T1||/||T2|| : 2.7752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.658802 | | 3 1 | 2 2 | 26 | | 0.595443 | | 3 1 | 4 2 | 28 | | -0.302143 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070333 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072568 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095328 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.188158 Printed all double excitations greater than 0.067799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6125 % Double Excitation Contribution : 12.3875 % ||T1||/||T2|| : 2.6594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.915613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.145486 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.093219 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.106779 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110325 | | 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.124236 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.091482 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.131978 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.187203 Printed all double excitations greater than 0.070392 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= 0.271014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131332 3.573713 2 0.218917 5.957027 3 0.271014 7.374666 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 -7.226670037220237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6313 % Double Excitation Contribution : 12.3687 % ||T1||/||T2|| : 2.6618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.658055 | | 3 1 | 2 2 | 26 | | -0.610335 | | 3 1 | 4 2 | 28 | | 0.222440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112182 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077919 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088343 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084590 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109292 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079255 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.187223 Printed all double excitations greater than 0.070338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5083 % Double Excitation Contribution : 11.4917 % ||T1||/||T2|| : 2.7752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.658802 | | 3 1 | 2 2 | 26 | | 0.595443 | | 3 1 | 4 2 | 28 | | -0.302143 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070333 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072568 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095328 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.188158 Printed all double excitations greater than 0.067799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6125 % Double Excitation Contribution : 12.3875 % ||T1||/||T2|| : 2.6594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.915613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.145486 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.093219 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.106779 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.110325 | | 3 1 1 1 | 10 5 2 2 | 34 49 | 2338 | 0.124236 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.091482 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.131978 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.187203 Printed all double excitations greater than 0.070392 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= 0.218917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131344 3.574042 2 0.218927 5.957311 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.278756902564880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6313 % Double Excitation Contribution : 12.3687 % ||T1||/||T2|| : 2.6618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.658059 | | 3 1 | 2 2 | 26 | | -0.610331 | | 3 1 | 4 2 | 28 | | 0.222438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112183 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081335 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077920 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088344 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084591 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109291 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079254 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071282 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.187223 Printed all double excitations greater than 0.070338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5083 % Double Excitation Contribution : 11.4917 % ||T1||/||T2|| : 2.7752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.658798 | | 3 1 | 2 2 | 26 | | 0.595447 | | 3 1 | 4 2 | 28 | | -0.302144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.105490 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.070332 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072567 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.082752 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.084773 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099156 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.095329 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.075912 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | 0.079094 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.070381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.188158 Printed all double excitations greater than 0.067799 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131364 3.574588 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.366320334399783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6427 % Double Excitation Contribution : 12.3573 % ||T1||/||T2|| : 2.6632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.658110 | | 3 1 | 2 2 | 26 | | -0.610370 | | 3 1 | 4 2 | 28 | | 0.222442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.112095 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.081274 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077888 | | 3 1 1 1 | 2 2 1 2 | 2 46 | 2162 | 0.088296 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084573 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.109210 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.079198 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071255 | | 3 1 1 1 | 18 3 2 2 | 42 47 | 2250 | -0.083257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.187235 Printed all double excitations greater than 0.070306 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.264311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1049254446 2.8551665862 2 0.2116478729 5.7592315878 3 0.2632512975 7.1634321991 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.392758599360528 @@ 3 2 -7.286036171011674 @@ 3 3 -7.234432746485224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2948 % Double Excitation Contribution (+/-): 0.0113 % / 1.6940 % ||T1||/||T2|| : 7.5923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.581224 | | 3 1 | 2 2 | 26 | | 0.669044 | | 3 1 | 3 2 | 27 | | 0.230592 | | 3 1 | 4 2 | 28 | | -0.344656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026721 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032476 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 | | 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9995 % Double Excitation Contribution (+/-): 0.0076 % / 2.9929 % ||T1||/||T2|| : 5.6858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.779398 | | 3 1 | 2 2 | 26 | | 0.471438 | | 3 1 | 4 2 | 28 | | -0.336107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066590 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050694 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0003 % Double Excitation Contribution (+/-): 0.0073 % / 2.9924 % ||T1||/||T2|| : 5.6866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.297734 | | 3 1 | 3 2 | 27 | | 0.918961 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.075862 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.039778 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.054985 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049359 | | 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.056850 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.034759 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.060369 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034639 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= 0.263251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104925 2.855168 2 0.211648 5.759234 3 0.263251 7.163434 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 -7.234432676510914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2948 % Double Excitation Contribution (+/-): 0.0113 % / 1.6940 % ||T1||/||T2|| : 7.5923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.581224 | | 3 1 | 2 2 | 26 | | 0.669044 | | 3 1 | 3 2 | 27 | | 0.230592 | | 3 1 | 4 2 | 28 | | -0.344656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026721 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032476 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 | | 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9995 % Double Excitation Contribution (+/-): 0.0076 % / 2.9929 % ||T1||/||T2|| : 5.6858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.779398 | | 3 1 | 2 2 | 26 | | 0.471438 | | 3 1 | 4 2 | 28 | | -0.336107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066590 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050694 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0003 % Double Excitation Contribution (+/-): 0.0073 % / 2.9924 % ||T1||/||T2|| : 5.6866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.297734 | | 3 1 | 3 2 | 27 | | 0.918961 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.075862 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.039778 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.054985 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.049359 | | 3 1 1 1 | 10 5 2 2 | 34 49 | (-) 2338 | -0.056850 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.034759 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.060369 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034639 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= 0.211648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104928 2.855231 2 0.211652 5.759332 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.286032495282353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2948 % Double Excitation Contribution (+/-): 0.0113 % / 1.6940 % ||T1||/||T2|| : 7.5923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.581221 | | 3 1 | 2 2 | 26 | | 0.669046 | | 3 1 | 3 2 | 27 | | 0.230592 | | 3 1 | 4 2 | 28 | | -0.344657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026720 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032475 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 | | 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9995 % Double Excitation Contribution (+/-): 0.0076 % / 2.9929 % ||T1||/||T2|| : 5.6858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.779402 | | 3 1 | 2 2 | 26 | | 0.471433 | | 3 1 | 4 2 | 28 | | -0.336105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.066591 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.038442 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.050695 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.047886 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | -0.056476 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036910 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.059514 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.037641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034644 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104932 2.855358 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.392751549906832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2948 % Double Excitation Contribution (+/-): 0.0113 % / 1.6940 % ||T1||/||T2|| : 7.5923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | -0.581221 | | 3 1 | 2 2 | 26 | | 0.669046 | | 3 1 | 3 2 | 27 | | 0.230592 | | 3 1 | 4 2 | 28 | | -0.344657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.038207 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026720 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029456 | | 3 1 1 1 | 2 2 1 2 | 2 46 | (-) 2162 | 0.029764 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032475 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038251 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029980 | | 3 1 1 1 | 18 3 2 2 | 42 47 | (-) 2250 | -0.028396 | | 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026117 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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= 0.521342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2646365802 7.2011276610 2 0.4007655944 10.9053865682 3 0.5176554037 14.0861200781 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.233047463708313 @@ 4 2 -7.096918449522436 @@ 4 3 -6.980028640263646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2616 % Double Excitation Contribution : 12.7384 % ||T1||/||T2|| : 2.6173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.921097 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.143688 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.086408 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.103172 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107337 | | 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.115292 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077087 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.121945 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.078085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.186828 Printed all double excitations greater than 0.071382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6039 % Double Excitation Contribution : 94.3961 % ||T1||/||T2|| : 0.2437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | -0.106925 | | 4 1 | 2 2 | 13 | | 0.122861 | | 4 1 | 3 2 | 14 | | 0.157955 | | 4 1 | 4 2 | 15 | | -0.055728 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.208185 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.300287 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.215958 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.300287 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.407250 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.266267 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.215958 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.266267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8241 Printed all single excitations greater than 0.047345 Printed all double excitations greater than 0.194315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8011 % Double Excitation Contribution : 34.1989 % ||T1||/||T2|| : 1.3871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.699030 | | 4 1 | 3 2 | 14 | | -0.378904 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.229756 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.190608 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.137033 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.190606 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.137032 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.121370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9000 Printed all single excitations greater than 0.162236 Printed all double excitations greater than 0.116960 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= 0.517655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264637 7.201151 2 0.400775 10.905640 3 0.517658 14.086204 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.980025559085677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2617 % Double Excitation Contribution : 12.7383 % ||T1||/||T2|| : 2.6173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.921098 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.143688 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.086408 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.103172 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107338 | | 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.115292 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077087 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.121946 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.078085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.186828 Printed all double excitations greater than 0.071381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6044 % Double Excitation Contribution : 94.3956 % ||T1||/||T2|| : 0.2437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | -0.106924 | | 4 1 | 2 2 | 13 | | 0.122874 | | 4 1 | 3 2 | 14 | | 0.157962 | | 4 1 | 4 2 | 15 | | -0.055730 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.208181 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.300284 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.215956 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.300284 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.407250 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.266268 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.215956 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.266268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8241 Printed all single excitations greater than 0.047347 Printed all double excitations greater than 0.194315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8005 % Double Excitation Contribution : 34.1995 % ||T1||/||T2|| : 1.3871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.699028 | | 4 1 | 3 2 | 14 | | -0.378901 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.229759 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.190613 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.137037 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.190611 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.137035 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.121371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9000 Printed all single excitations greater than 0.162235 Printed all double excitations greater than 0.116961 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= 0.400775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264664 7.201870 2 0.401062 10.913456 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= 0.401062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264664 7.201868 2 0.401061 10.913438 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.096622582719391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2724 % Double Excitation Contribution : 12.7276 % ||T1||/||T2|| : 2.6186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.921159 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.143616 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.086375 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.103131 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107306 | | 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.115265 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077070 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.121929 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.078082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.186839 Printed all double excitations greater than 0.071352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6239 % Double Excitation Contribution : 94.3761 % ||T1||/||T2|| : 0.2441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | -0.106888 | | 4 1 | 2 2 | 13 | | 0.123172 | | 4 1 | 3 2 | 14 | | 0.158336 | | 4 1 | 4 2 | 15 | | -0.055798 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.208108 | | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.300199 | | 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | 0.215904 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.300199 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.407169 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.266227 | | 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | 0.215904 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.266227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8241 Printed all single excitations greater than 0.047429 Printed all double excitations greater than 0.194295 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264693 7.202674 Converged root to diff. -0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.232990650488268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2862 % Double Excitation Contribution : 12.7138 % ||T1||/||T2|| : 2.6202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.921232 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.143494 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.086331 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.103037 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.107272 | | 4 1 1 1 | 6 3 1 2 | 6 47 | 3322 | 0.115182 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077043 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.121892 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.078052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.186854 Printed all double excitations greater than 0.071313 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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= 0.517948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2654896640 7.2243412504 2 0.3928201862 10.6891810108 3 0.5166675998 14.0592405680 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.232194379971096 @@ 4 2 -7.104863857800943 @@ 4 3 -6.981016444115201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9218 % Double Excitation Contribution (+/-): 0.0070 % / 3.0712 % ||T1||/||T2|| : 5.6113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.971158 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.076255 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.045251 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.055160 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055756 | | 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.061547 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.040484 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.064612 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0199 % / 99.9801 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.213754 | | 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.311069 | | 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.225292 | | 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.311069 | | 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.428490 | | 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285040 | | 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.225292 | | 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8288 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7972 % Double Excitation Contribution (+/-): 0.0089 % / 4.1939 % ||T1||/||T2|| : 4.7743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.860788 | | 4 1 | 3 2 | 14 | | -0.433743 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.048510 | | 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.046255 | | 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | -0.048510 | | 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | 0.046254 | | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.061656 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.044800 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.045494 | | 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.048877 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.049462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195752 Printed all double excitations greater than 0.041002 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= 0.516668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265490 7.224344 2 0.392824 10.689275 3 0.516668 14.059244 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 -6.981016323859735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9218 % Double Excitation Contribution (+/-): 0.0070 % / 3.0712 % ||T1||/||T2|| : 5.6113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.971158 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.076255 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.045251 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.055160 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055756 | | 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.061547 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.040484 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.064612 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0199 % / 99.9801 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.213754 | | 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.311069 | | 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.225292 | | 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.311069 | | 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.428490 | | 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285040 | | 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.225292 | | 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8288 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7972 % Double Excitation Contribution (+/-): 0.0089 % / 4.1939 % ||T1||/||T2|| : 4.7743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.860788 | | 4 1 | 3 2 | 14 | | -0.433743 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.048510 | | 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.046255 | | 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | -0.048510 | | 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | 0.046254 | | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.061656 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.044800 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.045494 | | 4 1 1 1 | 6 7 1 2 | 6 51 | (-) 3410 | 0.048877 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.049462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195752 Printed all double excitations greater than 0.041002 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= 0.392824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265498 7.224576 2 0.393149 10.698124 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= 0.393149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265498 7.224575 2 0.393148 10.698101 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.104536058746532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9218 % Double Excitation Contribution (+/-): 0.0070 % / 3.0712 % ||T1||/||T2|| : 5.6113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.971158 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.076255 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.045251 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.055160 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055756 | | 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.061547 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.040484 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.064612 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0200 % / 99.9800 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 25 25 | (-) 1177 | -0.213707 | | 3 2 1 1 | 2 1 2 2 | 26 25 | (-) 1178 | 0.311023 | | 3 2 1 1 | 4 1 2 2 | 28 25 | (-) 1180 | -0.225250 | | 3 2 1 1 | 1 2 2 2 | 25 26 | (-) 1225 | 0.311023 | | 3 2 1 1 | 2 2 2 2 | 26 26 | (-) 1226 | -0.428480 | | 3 2 1 1 | 4 2 2 2 | 28 26 | (-) 1228 | 0.285029 | | 3 2 1 1 | 1 4 2 2 | 25 28 | (-) 1321 | -0.225250 | | 3 2 1 1 | 2 4 2 2 | 26 28 | (-) 1322 | 0.285029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8287 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265530 7.225438 Converged root to diff. -0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.232154091125052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9265 % Double Excitation Contribution (+/-): 0.0070 % / 3.0665 % ||T1||/||T2|| : 5.6157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.971182 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.076154 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.045209 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.055093 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.055716 | | 4 1 1 1 | 6 3 1 2 | 6 47 | (-) 3322 | -0.061493 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.040461 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.064585 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196902 Printed all double excitations greater than 0.035063 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.4137477465 Total MP2 energy: -7.4827733733 Total CC2 energy: -7.4829936468 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0855228 | 2.32719 | 18770.091 | 97.02 | | ^1A1 | 2 | 0.2037599 | 5.54459 | 44720.127 | 95.15 | | ^1A1 | 3 | 0.2122523 | 5.77568 | 46583.991 | 95.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0612834 | 1.66761 | 13450.144 | 99.59 | | ^3A1 | 2 | 0.1880496 | 5.11709 | 41272.122 | 99.17 | | ^3A1 | 3 | 0.2054794 | 5.59138 | 45097.523 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1408763 | 3.83344 | 30918.780 | 95.56 | | ^1B1 | 2 | 0.2251943 | 6.12785 | 49424.440 | 95.05 | | ^1B1 | 3 | 0.2809747 | 7.64571 | 61666.822 | 95.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1067569 | 2.90500 | 23430.423 | 99.57 | | ^3B1 | 2 | 0.2175111 | 5.91878 | 47738.169 | 98.76 | | ^3B1 | 3 | 0.2716212 | 7.39119 | 59613.966 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1408763 | 3.83344 | 30918.780 | 95.56 | | ^1B2 | 2 | 0.2251943 | 6.12785 | 49424.440 | 95.05 | | ^1B2 | 3 | 0.2809747 | 7.64571 | 61666.822 | 95.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1067569 | 2.90500 | 23430.423 | 99.57 | | ^3B2 | 2 | 0.2175111 | 5.91878 | 47738.169 | 98.76 | | ^3B2 | 3 | 0.2716212 | 7.39119 | 59613.966 | 99.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2737559 | 7.44928 | 60082.475 | 94.90 | | ^1A2 | 2 | 0.5250909 | 14.28845 | 115244.121 | 94.21 | | ^1A2 | 3 | 0.5536435 | 15.06541 | 121510.707 | 94.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2748317 | 7.47855 | 60318.595 | 99.04 | | ^3A2 | 2 | 0.5256791 | 14.30446 | 115373.224 | 99.11 | | ^3A2 | 3 | 0.5526823 | 15.03925 | 121299.737 | 99.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.3974708207 2 ^1A1 -7.2792337536 3 ^1A1 -7.2707413650 1 ^3A1 -7.4217102827 2 ^3A1 -7.2949440197 3 ^3A1 -7.2775142111 1 ^1B1 -7.3421173167 2 ^1B1 -7.2577993269 3 ^1B1 -7.2020189291 1 ^3B1 -7.3762367831 2 ^3B1 -7.2654825435 3 ^3B1 -7.2113724309 1 ^1B2 -7.3421173167 2 ^1B2 -7.2577993269 3 ^1B2 -7.2020189291 1 ^3B2 -7.3762367831 2 ^3B2 -7.2654825435 3 ^3B2 -7.2113724309 1 ^1A2 -7.2092377456 2 ^1A2 -6.9579027889 3 ^1A2 -6.9293501226 1 ^3A2 -7.2081619016 2 ^3A2 -6.9573145533 3 ^3A2 -6.9303113750 Total SCF energy: -7.4137477465 Total RSTAR energy: -7.4829936468 Total CCSD energy: -7.4971193827 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0796305 | 2.16686 | 17476.868 | 90.84 | | ^1A1 | 2 | 0.1980159 | 5.38829 | 43459.467 | 89.18 | | ^1A1 | 3 | 0.2064344 | 5.61737 | 45307.115 | 89.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0623876 | 1.69765 | 13692.491 | 99.00 | | ^3A1 | 2 | 0.1838165 | 5.00190 | 40343.065 | 97.61 | | ^3A1 | 3 | 0.2006799 | 5.46078 | 44044.142 | 97.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1326499 | 3.60959 | 29113.293 | 88.36 | | ^1B1 | 2 | 0.2200831 | 5.98877 | 48302.653 | 89.15 | | ^1B1 | 3 | 0.2722652 | 7.40871 | 59755.312 | 88.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1054463 | 2.86934 | 23142.778 | 98.41 | | ^3B1 | 2 | 0.2127258 | 5.78856 | 46687.913 | 97.17 | | ^3B1 | 3 | 0.2643108 | 7.19226 | 58009.512 | 97.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1326499 | 3.60959 | 29113.293 | 88.36 | | ^1B2 | 2 | 0.2200831 | 5.98877 | 48302.653 | 89.15 | | ^1B2 | 3 | 0.2722652 | 7.40871 | 59755.312 | 88.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1054463 | 2.86934 | 23142.778 | 98.41 | | ^3B2 | 2 | 0.2127258 | 5.78856 | 46687.913 | 97.17 | | ^3B2 | 3 | 0.2643108 | 7.19226 | 58009.512 | 97.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2659381 | 7.23654 | 58366.662 | 87.97 | | ^1A2 | 2 | 0.4136885 | 11.25704 | 90794.122 | 6.76 | | ^1A2 | 3 | 0.5213416 | 14.18643 | 114421.262 | 73.70 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2666096 | 7.25482 | 58514.046 | 97.11 | | ^3A2 | 2 | 0.4067622 | 11.06856 | 89273.981 | 0.00 | | ^3A2 | 3 | 0.5179479 | 14.09408 | 113676.418 | 96.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4174889110 2 ^1A1 -7.2991034805 3 ^1A1 -7.2906849737 1 ^3A1 -7.4347318050 2 ^3A1 -7.3133028517 3 ^3A1 -7.2964395034 1 ^1B1 -7.3644694596 2 ^1B1 -7.2770362994 3 ^1B1 -7.2248541453 1 ^3B1 -7.3916731274 2 ^3B1 -7.2843935976 3 ^3B1 -7.2328085968 1 ^1B2 -7.3644694596 2 ^1B2 -7.2770362994 3 ^1B2 -7.2248541453 1 ^3B2 -7.3916731274 2 ^3B2 -7.2843935976 3 ^3B2 -7.2328085968 1 ^1A2 -7.2311812986 2 ^1A2 -7.0834309181 3 ^1A2 -6.9757777491 1 ^3A2 -7.2305097702 2 ^3A2 -7.0903571906 3 ^3A2 -6.9791715074 Total SCF energy: -7.4137477465 Total RSTAR energy: -7.4971193827 Total CC3 energy: -7.4976840440 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0785191 | 2.13661 | 17232.955 | 90.17 | | ^1A1 | 2 | 0.1967883 | 5.35488 | 43190.040 | 88.57 | | ^1A1 | 3 | 0.2052429 | 5.58494 | 45045.612 | 89.40 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0622989 | 1.69524 | 13673.025 | 98.95 | | ^3A1 | 2 | 0.1829056 | 4.97711 | 40143.130 | 97.45 | | ^3A1 | 3 | 0.1996129 | 5.43174 | 43809.971 | 96.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1313637 | 3.57459 | 28831.001 | 87.64 | | ^1B1 | 2 | 0.2189271 | 5.95731 | 48048.953 | 88.51 | | ^1B1 | 3 | 0.2710140 | 7.37467 | 59480.699 | 87.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1049325 | 2.85536 | 23030.020 | 98.29 | | ^3B1 | 2 | 0.2116515 | 5.75933 | 46452.145 | 97.00 | | ^3B1 | 3 | 0.2632514 | 7.16343 | 57776.996 | 97.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1313637 | 3.57459 | 28831.001 | 87.64 | | ^1B2 | 2 | 0.2189271 | 5.95731 | 48048.953 | 88.51 | | ^1B2 | 3 | 0.2710140 | 7.37467 | 59480.699 | 87.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1049325 | 2.85536 | 23030.020 | 98.29 | | ^3B2 | 2 | 0.2116515 | 5.75933 | 46452.145 | 97.00 | | ^3B2 | 3 | 0.2632514 | 7.16343 | 57776.996 | 97.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2646934 | 7.20267 | 58093.484 | 87.29 | | ^1A2 | 2 | 0.4010615 | 10.91344 | 88022.816 | 5.62 | | ^1A2 | 3 | 0.5176585 | 14.08620 | 113612.904 | 65.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2655300 | 7.22544 | 58277.088 | 96.93 | | ^3A2 | 2 | 0.3931480 | 10.69810 | 86286.008 | 0.00 | | ^3A2 | 3 | 0.5166677 | 14.05924 | 113395.456 | 95.80 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.4191649250 2 ^1A1 -7.3008957387 3 ^1A1 -7.2924411339 1 ^3A1 -7.4353851559 2 ^3A1 -7.3147784847 3 ^3A1 -7.2980711283 1 ^1B1 -7.3663203344 2 ^1B1 -7.2787569026 3 ^1B1 -7.2266700372 1 ^3B1 -7.3927515499 2 ^3B1 -7.2860324953 3 ^3B1 -7.2344326765 1 ^1B2 -7.3663203344 2 ^1B2 -7.2787569026 3 ^1B2 -7.2266700372 1 ^3B2 -7.3927515499 2 ^3B2 -7.2860324953 3 ^3B2 -7.2344326765 1 ^1A2 -7.2329906505 2 ^1A2 -7.0966225827 3 ^1A2 -6.9800255591 1 ^3A2 -7.2321540911 2 ^3A2 -7.1045360587 3 ^3A2 -6.9810163239 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 3935.389 1000.988 Date and time (Linux) : Sat Jan 18 07:37:59 2020 Host name : nazare095.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 5 minutes 39 seconds Total wall time used in DALTON: 16 minutes 42 seconds Date and time (Linux) : Sat Jan 18 07:37:59 2020 Host name : nazare095.cluster