************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 18 07:26:53 2020 Host name : cribbar001 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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 -0.16328518 Isotope 1 1 : 0.00000000 0.00000000 1.13671482 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 -0.1632851768 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1367148232 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.417044 0.000000 1.000000 0.000000 IC 0.417044 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1211811.11 MHz ( 40.421667 cm-1) @ Nuclear repulsion energy : 2.307692307692 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 0.64685929 1.64415222 5.48430147 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 1.52 seconds Total CPU time used in HERMIT: 1.73 seconds Total wall time used in HERMIT: 0.58 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 -2.584574 -0.495387 -0.153253 -0.070786 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 18 07:26:54 2020 Host name : cribbar001 Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.78 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -7.52942252778 1.53D+00 -7.53D+00 2 0 0 0 Virial theorem: -V/T = 1.825639 @ MULPOP Li 0.56; H -0.56; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.59623800509 2.54D-01 -6.68D-02 2 0 0 0 Virial theorem: -V/T = 1.873264 @ MULPOP Li 0.13; H -0.13; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.60440179274 7.65D-02 -8.16D-03 2 0 0 0 Virial theorem: -V/T = 1.878335 @ MULPOP Li 0.12; H -0.12; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.60659225924 3.30D-02 -2.19D-03 2 0 0 0 Virial theorem: -V/T = 1.879843 @ MULPOP Li 0.17; H -0.17; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.60733057129 7.81D-03 -7.38D-04 2 0 0 0 Virial theorem: -V/T = 1.880480 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 6 -7.60738628080 1.40D-03 -5.57D-05 2 0 0 0 Virial theorem: -V/T = 1.880523 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 7 -7.60738797845 1.96D-04 -1.70D-06 2 0 0 0 Virial theorem: -V/T = 1.880555 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 8 -7.60738799223 2.75D-05 -1.38D-08 2 0 0 0 Virial theorem: -V/T = 1.880552 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 9 -7.60738799248 3.08D-06 -2.41D-10 2 0 0 0 Virial theorem: -V/T = 1.880553 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 10 -7.60738799248 6.62D-07 -3.57D-12 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -7.607387992480 6.62D-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 -2.55607978 -0.29880924 -0.00028614 0.04901094 0.05613513 0.14715186 0.17186590 0.17969759 0.18301856 0.35660244 0.39401531 0.44775268 0.46092431 0.46371835 0.50839534 0.69049056 0.80673265 0.93413025 0.99877704 1.03102557 1.17536030 1.23654751 2 B1 0.03097868 0.10113384 0.17760876 0.26749789 0.45335684 0.49585914 0.50555435 0.59870874 0.97481365 1.15868225 1.24014854 1.25314868 1.27811969 1.35515649 1.80766861 2.01243728 2.89255631 3.61230907 4.55695592 5.63383202 3 B2 0.03097868 0.10113384 0.17760876 0.26749789 0.45335684 0.49585914 0.50555435 0.59870874 0.97481365 1.15868225 1.24014854 1.25314868 1.27811969 1.35515649 1.80766861 2.01243728 2.89255631 3.61230907 4.55695592 5.63383202 4 A2 0.17186590 0.46092431 0.50839534 0.99877704 1.23654751 1.25335678 1.32229144 1.96568427 3.16503368 6.31966213 8.88365758 E(LUMO) : -0.00028614 au (symmetry 1) - E(HOMO) : -0.29880924 au (symmetry 1) ------------------------------------------ gap : 0.29852310 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.463 0.407 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.607387992480 @ Nuclear repulsion: 2.307692307692 @ Electronic energy: -9.915080300172 @ Final gradient norm: 0.000000661793 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : cribbar001 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 0.9911 0.0315 -0.0033 -0.0064 0.0324 -0.0541 -0.0000 2 Li :s 0.0076 0.4671 0.0359 0.0403 -0.0303 0.0105 -0.0000 3 Li :s 0.0845 -0.0252 13.3167 -11.5035 42.6964 48.0274 -0.0000 4 Li :s 0.1156 0.4127 -20.9509 33.3548 -65.2852 -85.9482 0.0000 5 Li :s -0.0037 0.0138 2.6709 -3.8485 5.8501 5.2641 -0.0000 6 Li :pz 0.0288 0.1898 -0.0644 0.0380 0.0542 0.0006 -0.0000 7 Li :pz 0.0094 0.0317 -0.2406 2.5630 0.3435 -6.3987 0.0000 8 Li :pz -0.0004 0.0556 0.2401 1.6071 2.0024 -0.6902 -0.0000 9 Li :pz -0.0000 0.0024 -0.5551 -1.4061 -1.0508 0.5662 0.0000 10 Li :dxx -0.0080 -0.0061 0.0000 -0.0523 -0.0032 0.1069 0.4113 11 Li :dyy -0.0080 -0.0061 0.0000 -0.0523 -0.0032 0.1069 -0.4113 12 Li :dzz -0.0001 0.0009 -0.0791 -0.0024 -0.2800 -0.4187 0.0000 13 Li :dxx -0.0296 0.0028 0.3537 -0.3999 0.7987 3.0631 -1.8412 14 Li :dyy -0.0296 0.0028 0.3537 -0.3999 0.7987 3.0631 1.8412 15 Li :dzz -0.0282 0.0063 0.4919 -0.2653 1.6149 2.6053 -0.0000 16 Li :dxx -0.0176 -0.0316 2.3596 -3.7009 7.4092 10.1131 0.9105 17 Li :dyy -0.0176 -0.0316 2.3596 -3.7009 7.4092 10.1131 -0.9105 18 Li :dzz -0.0186 -0.0301 2.5783 -3.3054 7.8341 11.7376 -0.0000 19 Li :fxxz -0.0008 0.0106 0.0480 -0.0703 0.1143 0.5039 0.0140 20 Li :fyyz -0.0008 0.0106 0.0480 -0.0703 0.1143 0.5039 -0.0140 21 Li :fzzz -0.0002 0.0107 0.0336 -0.0827 0.0788 0.3640 -0.0000 22 Li :fxxz -0.0013 0.0095 0.0962 -0.1110 0.2269 1.1116 -0.0417 23 Li :fyyz -0.0013 0.0095 0.0962 -0.1110 0.2269 1.1116 0.0417 24 Li :fzzz -0.0018 0.0082 0.1317 -0.0534 0.3354 1.2028 -0.0000 25 Li :g500 0.0006 -0.0003 -0.0076 -0.0027 -0.0131 -0.0577 0.1401 26 Li :g500 0.0011 -0.0007 -0.0152 -0.0055 -0.0262 -0.1155 -0.0000 27 Li :g500 0.0008 -0.0015 -0.0241 -0.0020 -0.0829 -0.1120 0.1403 28 Li :g500 0.0006 -0.0003 -0.0076 -0.0027 -0.0131 -0.0577 -0.1401 29 Li :g500 0.0008 -0.0015 -0.0241 -0.0020 -0.0829 -0.1120 -0.1403 30 Li :g500 0.0003 -0.0011 -0.0145 -0.0002 -0.0633 -0.0540 0.0000 31 H :s 0.2840 0.9002 -0.1536 0.1390 0.1770 0.1592 0.0000 32 H :s -0.0740 -0.0219 0.0844 -0.0423 0.1618 0.5260 -0.0000 33 H :s -0.1703 -0.1083 0.5377 -1.2563 1.0012 7.1083 -0.0000 34 H :s -0.0632 -0.0516 -3.2297 -5.7404 -10.3381 -14.6994 0.0000 35 H :pz -0.0217 0.0010 0.0073 -0.0486 -0.0004 0.1270 -0.0000 36 H :pz 0.0459 -0.0163 -0.0273 0.1893 -0.0178 -0.5332 0.0000 37 H :pz 0.0146 0.0007 -0.1459 0.2282 -0.3554 -1.0886 0.0000 41 H :dxx -0.0038 -0.0006 0.0130 0.0005 0.0286 0.0630 -0.0009 42 H :dyy -0.0038 -0.0006 0.0130 0.0005 0.0286 0.0630 0.0009 43 H :dzz -0.0092 -0.0018 0.0145 -0.0147 0.0313 0.0773 -0.0000 44 H :fxxz -0.0041 0.0006 0.0019 -0.0175 -0.0003 0.0436 -0.0002 45 H :fyyz -0.0041 0.0006 0.0019 -0.0175 -0.0003 0.0436 0.0002 46 H :fzzz -0.0046 0.0006 0.0021 -0.0171 -0.0004 0.0451 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0821 0.0629 0.1640 0.1233 0.1430 2 Li :s 0.2733 0.1665 0.4771 0.3278 0.0959 3 Li :s 69.4525 -23.7459-101.6369 29.2575 15.2275 4 Li :s -99.9489 -5.3724 152.0501 18.8229 -36.8807 5 Li :s 6.0575 1.3335 -6.2847 -1.6828 2.2019 6 Li :pz -0.1101 0.0660 0.0394 0.1411 0.0275 7 Li :pz 1.6993 -3.6616 12.4987 3.8817 7.1180 8 Li :pz 2.8056 -5.1968 -2.5437 5.0655 -0.4641 9 Li :pz -0.7600 1.2341 0.1646 -0.7694 -0.1029 10 Li :dxx 0.0815 0.0987 -0.7433 -0.0027 0.2466 11 Li :dyy 0.0815 0.0987 -0.7433 -0.0027 0.2466 12 Li :dzz -0.4659 0.7035 2.0980 -2.7079 0.7220 13 Li :dxx 0.3262 -1.3255 -5.3996 1.1724 -4.8212 14 Li :dyy 0.3262 -1.3255 -5.3996 1.1724 -4.8212 15 Li :dzz 2.7326 -2.7616 -10.4908 10.1402 -2.2596 16 Li :dxx 12.0710 0.2974 -20.1896 -1.3939 4.4914 17 Li :dyy 12.0710 0.2974 -20.1896 -1.3939 4.4914 18 Li :dzz 12.1762 -2.1142 -22.7098 0.1974 2.3457 19 Li :fxxz 0.0876 -0.1819 -1.2326 0.2116 -0.5963 20 Li :fyyz 0.0876 -0.1819 -1.2326 0.2116 -0.5963 21 Li :fzzz 0.0649 -0.0105 -0.7931 -0.1120 -0.2866 22 Li :fxxz 0.1456 -0.6296 -3.1547 1.5976 -1.6127 23 Li :fyyz 0.1456 -0.6296 -3.1547 1.5976 -1.6127 24 Li :fzzz 0.3308 -0.9153 -3.5145 1.7231 -1.7836 25 Li :g500 0.0245 0.0512 -0.0293 0.0248 0.1869 26 Li :g500 0.0490 0.1025 -0.0585 0.0496 0.3739 27 Li :g500 -0.1144 0.1937 0.4207 -0.6803 0.2369 28 Li :g500 0.0245 0.0512 -0.0293 0.0248 0.1869 29 Li :g500 -0.1144 0.1937 0.4207 -0.6803 0.2369 30 Li :g500 -0.1255 0.1476 0.4587 -0.7471 0.0797 31 H :s -0.1159 0.2283 0.1841 0.2976 0.3294 32 H :s 0.1918 -0.2569 -1.0062 -0.3933 -0.5277 33 H :s 0.3912 -2.3203 -19.9995 8.8722 -9.8343 34 H :s -15.8164 36.6880 59.9594 -59.5452 25.9142 35 H :pz -0.0202 0.0575 -0.2143 -0.0859 -0.1124 36 H :pz 0.0713 -0.2124 0.9490 0.2887 0.4596 37 H :pz -0.4857 0.1069 2.5874 0.5279 0.4854 41 H :dxx 0.0385 -0.0447 -0.1064 -0.0912 -0.0563 42 H :dyy 0.0385 -0.0447 -0.1064 -0.0912 -0.0563 43 H :dzz 0.0475 -0.0068 -0.1322 -0.1600 -0.0176 44 H :fxxz -0.0087 0.0233 -0.0716 -0.0343 -0.0360 45 H :fyyz -0.0087 0.0233 -0.0716 -0.0343 -0.0360 46 H :fzzz -0.0092 0.0207 -0.0753 -0.0283 -0.0417 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0184 -0.0801 -0.0248 -0.0984 -0.0143 0.0000 0.0103 2 Li :px -0.9159 -2.0222 -1.7960 4.6906 1.2872 0.0000 -3.7067 3 Li :px -0.6610 -2.3901 -0.4964 3.3504 0.2269 -0.0000 -0.1792 4 Li :px 1.2970 1.3647 0.1485 -1.0649 -0.0435 0.0000 0.0200 5 Li :dxz -0.3338 -0.4390 -1.2377 1.3822 1.9237 -0.0000 -1.8005 6 Li :dxz 0.5880 0.0733 4.0788 -0.9437 -8.0132 0.0000 4.8343 7 Li :dxz -0.1992 0.2469 -1.8240 0.0508 1.6081 0.0000 -0.9243 8 Li :fxxx 0.0581 0.1133 0.1092 -0.3122 0.0040 0.0830 0.3429 9 Li :fxyy 0.0581 0.1133 0.1092 -0.3122 0.0040 -0.2490 0.3429 10 Li :fxzz -0.0451 -0.0991 -0.0893 0.2818 -0.0760 -0.0000 -0.3565 11 Li :fxxx 0.1280 0.2844 0.1612 -0.7743 -0.2718 -0.2636 0.1280 12 Li :fxyy 0.1280 0.2844 0.1612 -0.7743 -0.2718 0.7909 0.1280 13 Li :fxzz 0.1355 0.2895 0.2560 -0.8313 0.3722 0.0000 1.0510 14 Li :g500 -0.0559 -0.0254 -0.3270 0.1328 0.6597 0.0074 -0.3434 15 Li :g500 -0.0559 -0.0254 -0.3270 0.1328 0.6597 -0.0221 -0.3434 16 Li :g500 -0.0769 -0.0696 -0.3635 0.2535 0.6690 -0.0000 -0.4549 17 H :px 0.0136 0.0165 0.0119 -0.0454 -0.3345 0.0000 -0.3399 18 H :px -0.0432 -0.0681 -0.0499 0.1287 1.2480 -0.0000 1.3313 19 H :px 0.5590 1.1387 0.8847 -3.1227 -1.1922 0.0000 1.3359 20 H :dxz 0.0018 0.0052 0.0010 -0.0110 0.0018 0.0000 0.0016 21 H :dxz -0.0231 -0.0498 -0.0266 0.1342 0.0141 -0.0000 -0.0678 22 H :fxxx 0.0048 0.0072 0.0046 -0.0163 -0.1210 -0.0017 -0.1261 23 H :fxyy 0.0048 0.0072 0.0046 -0.0163 -0.1210 0.0052 -0.1261 24 H :fxzz 0.0055 0.0081 0.0058 -0.0194 -0.1256 0.0000 -0.1241 Orbital 8 9 10 1 Li :px 0.3339 -0.0677 -0.2607 2 Li :px 13.9644 7.7132 27.9809 3 Li :px 3.1738 0.4578 2.3625 4 Li :px -0.7680 -0.0779 -0.4939 5 Li :dxz 3.1536 4.7779 6.1790 6 Li :dxz -2.6519 -13.0374 -3.0413 7 Li :dxz 0.1628 1.5224 0.0591 8 Li :fxxx -0.7055 -0.4174 -1.6486 9 Li :fxyy -0.7055 -0.4174 -1.6486 10 Li :fxzz 0.6245 0.1958 1.4508 11 Li :fxxx -1.7021 -0.6887 -2.5513 12 Li :fxyy -1.7021 -0.6887 -2.5513 13 Li :fxzz -1.7831 -0.6447 -2.8703 14 Li :g500 0.3259 1.2717 0.3383 15 Li :g500 0.3259 1.2717 0.3383 16 Li :g500 0.6055 1.4503 1.1584 17 H :px -0.0934 -0.2539 0.2142 18 H :px 0.3519 1.0034 -0.9454 19 H :px -6.9762 -4.2055 -14.1970 20 H :dxz -0.0254 -0.0039 -0.0318 21 H :dxz 0.2751 0.0791 0.5182 22 H :fxxx -0.0382 -0.0937 0.0775 23 H :fxyy -0.0382 -0.0937 0.0775 24 H :fxzz -0.0441 -0.0971 0.0596 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0184 -0.0801 -0.0248 -0.0984 -0.0143 0.0000 0.0103 2 Li :py -0.9159 -2.0222 -1.7960 4.6906 1.2872 0.0000 -3.7067 3 Li :py -0.6610 -2.3901 -0.4964 3.3504 0.2269 -0.0000 -0.1792 4 Li :py 1.2970 1.3647 0.1485 -1.0649 -0.0435 0.0000 0.0200 5 Li :dyz -0.3338 -0.4390 -1.2377 1.3822 1.9237 0.0000 -1.8005 6 Li :dyz 0.5880 0.0733 4.0788 -0.9437 -8.0132 -0.0000 4.8343 7 Li :dyz -0.1992 0.2469 -1.8240 0.0508 1.6081 0.0000 -0.9243 8 Li :fxxy 0.0581 0.1133 0.1092 -0.3122 0.0040 -0.2490 0.3429 9 Li :fyyy 0.0581 0.1133 0.1092 -0.3122 0.0040 0.0830 0.3429 10 Li :fyzz -0.0451 -0.0991 -0.0893 0.2818 -0.0760 -0.0000 -0.3565 11 Li :fxxy 0.1280 0.2844 0.1612 -0.7743 -0.2718 0.7909 0.1280 12 Li :fyyy 0.1280 0.2844 0.1612 -0.7743 -0.2718 -0.2636 0.1280 13 Li :fyzz 0.1355 0.2895 0.2560 -0.8313 0.3722 -0.0000 1.0510 14 Li :g500 -0.0559 -0.0254 -0.3270 0.1328 0.6597 -0.0221 -0.3434 15 Li :g500 -0.0559 -0.0254 -0.3270 0.1328 0.6597 0.0074 -0.3434 16 Li :g500 -0.0769 -0.0696 -0.3635 0.2535 0.6690 0.0000 -0.4549 17 H :py 0.0136 0.0165 0.0119 -0.0454 -0.3345 0.0000 -0.3399 18 H :py -0.0432 -0.0681 -0.0499 0.1287 1.2480 -0.0000 1.3313 19 H :py 0.5590 1.1387 0.8847 -3.1227 -1.1922 -0.0000 1.3359 20 H :dyz 0.0018 0.0052 0.0010 -0.0110 0.0018 -0.0000 0.0016 21 H :dyz -0.0231 -0.0498 -0.0266 0.1342 0.0141 0.0000 -0.0678 22 H :fxxy 0.0048 0.0072 0.0046 -0.0163 -0.1210 0.0052 -0.1261 23 H :fyyy 0.0048 0.0072 0.0046 -0.0163 -0.1210 -0.0017 -0.1261 24 H :fyzz 0.0055 0.0081 0.0058 -0.0194 -0.1256 -0.0000 -0.1241 Orbital 8 9 10 1 Li :py 0.3339 -0.0677 -0.2607 2 Li :py 13.9644 7.7132 27.9809 3 Li :py 3.1738 0.4578 2.3625 4 Li :py -0.7680 -0.0779 -0.4939 5 Li :dyz 3.1536 4.7779 6.1790 6 Li :dyz -2.6519 -13.0374 -3.0413 7 Li :dyz 0.1628 1.5224 0.0591 8 Li :fxxy -0.7055 -0.4174 -1.6486 9 Li :fyyy -0.7055 -0.4174 -1.6486 10 Li :fyzz 0.6245 0.1958 1.4508 11 Li :fxxy -1.7021 -0.6887 -2.5513 12 Li :fyyy -1.7021 -0.6887 -2.5513 13 Li :fyzz -1.7831 -0.6447 -2.8703 14 Li :g500 0.3259 1.2717 0.3383 15 Li :g500 0.3259 1.2717 0.3383 16 Li :g500 0.6055 1.4503 1.1584 17 H :py -0.0934 -0.2539 0.2142 18 H :py 0.3519 1.0034 -0.9454 19 H :py -6.9762 -4.2055 -14.1970 20 H :dyz -0.0254 -0.0039 -0.0318 21 H :dyz 0.2751 0.0791 0.5182 22 H :fxxy -0.0382 -0.0937 0.0775 23 H :fyyy -0.0382 -0.0937 0.0775 24 H :fyzz -0.0441 -0.0971 0.0596 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8226 -1.5821 -0.9962 3.0554 0.1394 0.0000 0.4130 2 Li :dxy -3.6824 7.5470 4.3241 -11.5223 0.2775 0.0000 -0.5493 3 Li :dxy 1.8211 -1.5898 -0.8666 1.4412 -0.0204 0.0000 0.0713 4 Li :fxyz 0.0281 0.2540 -0.4550 -0.2006 0.1262 0.0000 1.7639 5 Li :fxyz -0.0834 -0.7190 1.1371 0.1038 0.0161 -0.0000 -1.0782 6 Li :g500 0.2801 -0.5780 -0.3087 1.0805 -0.1502 0.2887 0.0349 7 Li :g500 0.2801 -0.5780 -0.3087 1.0805 -0.1502 -0.2887 0.0349 8 Li :g500 0.2806 -0.5435 -0.3717 1.0623 0.6554 -0.0000 0.0852 9 H :dxy 0.0006 0.0096 -0.0136 -0.0038 0.0339 0.0000 0.0399 10 H :dxy -0.0017 -0.0662 0.1073 0.0538 -0.2453 0.0000 -0.2781 Orbital 8 9 10 1 Li :dxy -0.7803 -1.0364 0.0384 2 Li :dxy 10.0633 -1.3956 2.2252 3 Li :dxy -0.9701 0.1082 -0.2085 4 Li :fxyz 0.0262 -1.1890 0.0653 5 Li :fxyz -0.0067 0.5021 -0.0547 6 Li :g500 -1.1134 0.2265 -0.2464 7 Li :g500 -1.1134 0.2265 -0.2464 8 Li :g500 -1.1124 -0.0676 -0.3138 9 H :dxy 0.0112 -0.1627 -0.1142 10 H :dxy -0.1007 1.9327 -0.1139 11 H :fxyz 0.0151 -0.0260 1.0524 Total CPU time used in SIRIUS : 1.49 seconds Total wall time used in SIRIUS : 0.43 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : cribbar001 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.5561 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster MP2 energy : -7.6383786964368729 Iter. 1: Coupled cluster CC2 energy : -7.6383765489173658 Iter. 2: Coupled cluster CC2 energy : -7.6384422363385136 Iter. 3: Coupled cluster CC2 energy : -7.6384449423406817 Iter. 4: Coupled cluster CC2 energy : -7.6384437405467516 Iter. 5: Coupled cluster CC2 energy : -7.6384444518730410 Iter. 6: Coupled cluster CC2 energy : -7.6384444801666298 Iter. 7: Coupled cluster CC2 energy : -7.6384444589837379 Iter. 8: Coupled cluster CC2 energy : -7.6384444606153803 CC2 energy converged to within 0.10D-07 is -7.638444460615 Final 2-norm of the CC vector function: 3.65129069D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6073879925 Total MP2 energy: -7.6383786964 Total CC2 energy: -7.6384444606 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1148667593 3.1256835211 2 0.2197171554 5.9788079319 3 0.2296079996 6.2479514941 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.523577701283092 @@ 1 2 -7.418727305259966 @@ 1 3 -7.408836461041991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7863 % Double Excitation Contribution : 3.2137 % ||T1||/||T2|| : 5.4879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.794727 | | 1 1 | 3 1 | 3 | | -0.515059 | | 1 1 | 6 1 | 6 | | 0.244880 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058673 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.042955 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.070518 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.059544 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.036162 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.038478 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.044263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.035854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2020 % Double Excitation Contribution : 4.7980 % ||T1||/||T2|| : 4.4544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.323573 | | 1 1 | 2 1 | 2 | | 0.770017 | | 1 1 | 3 1 | 3 | | -0.406406 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.093615 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.045848 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.061331 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.079736 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.074728 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.058965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.195143 Printed all double excitations greater than 0.043809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7070 % Double Excitation Contribution : 4.2930 % ||T1||/||T2|| : 4.7216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.467310 | | 1 1 | 2 1 | 2 | | 0.539872 | | 1 1 | 3 1 | 3 | | 0.599933 | | 1 1 | 6 1 | 6 | | -0.235883 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.054692 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.053366 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.043960 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.042600 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.070796 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.049737 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.053358 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.054494 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.044147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195660 Printed all double excitations greater than 0.041439 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0928242728 2.5258769511 2 0.2019858157 5.4963136351 3 0.2250155534 6.1229846771 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.545620187816790 @@ 1 2 -7.436458644949166 @@ 1 3 -7.413428907203774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5666 % Double Excitation Contribution (+/-): 0.0000 % / 0.4334 % ||T1||/||T2|| : 15.1573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.754490 | | 1 1 | 3 1 | 3 | | -0.521995 | | 1 1 | 6 1 | 6 | | 0.286693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.016826 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026063 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.017322 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.015949 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.020659 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.013931 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.014726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.199566 Printed all double excitations greater than 0.013166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2004 % Double Excitation Contribution (+/-): 0.0000 % / 0.7996 % ||T1||/||T2|| : 11.1381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.816960 | | 1 1 | 4 1 | 4 | | 0.332780 | | 1 1 | 7 1 | 7 | | 0.354172 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039806 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.020150 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024209 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027870 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.024266 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.030045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7861 % Double Excitation Contribution (+/-): 0.0000 % / 1.2139 % ||T1||/||T2|| : 9.0209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.613206 | | 1 1 | 3 1 | 3 | | 0.697985 | | 1 1 | 6 1 | 6 | | -0.315590 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024498 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.051036 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033257 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.022531 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.029627 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026556 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027026 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032399 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.022708 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022036 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1623257028 4.4171070664 2 0.2440005899 6.6395938000 3 0.2963199728 8.0632766279 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.476118757803645 @@ 2 2 -7.394443870686362 @@ 2 3 -7.342124487855655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5854 % Double Excitation Contribution : 4.4146 % ||T1||/||T2|| : 4.6532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.707360 | | 2 1 | 2 1 | 2 | | -0.620286 | | 2 1 | 4 1 | 4 | | -0.214206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065397 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.048652 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.043490 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.066171 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.045810 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048042 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.053205 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.050154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195536 Printed all double excitations greater than 0.042022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2230 % Double Excitation Contribution : 4.7770 % ||T1||/||T2|| : 4.4647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.661379 | | 2 1 | 2 1 | 2 | | 0.647707 | | 2 1 | 4 1 | 4 | | 0.300090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.069512 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.065838 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073369 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.061659 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.054800 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.050514 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.051692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195165 Printed all double excitations greater than 0.043713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4960 % Double Excitation Contribution : 4.5040 % ||T1||/||T2|| : 4.6046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.956898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.068763 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.068159 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.045254 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.084495 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.081601 | | 2 1 1 1 | 24 4 1 1 | 24 4 | 96 | 0.047760 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.070051 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.044862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195444 Printed all double excitations greater than 0.042445 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1326358678 3.6092055578 2 0.2354095422 6.4058195003 3 0.2878891501 7.8338622725 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.505808592849036 @@ 2 2 -7.403034918384390 @@ 2 3 -7.350555310544781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5362 % Double Excitation Contribution (+/-): 0.0000 % / 0.4638 % ||T1||/||T2|| : 14.6495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.581776 | | 2 1 | 2 1 | 2 | | 0.667776 | | 2 1 | 3 1 | 3 | | 0.255990 | | 2 1 | 4 1 | 4 | | 0.343079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017122 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015740 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.020358 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.017146 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.017355 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.017369 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.014120 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.015167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8147 % Double Excitation Contribution (+/-): 0.0000 % / 1.1853 % ||T1||/||T2|| : 9.1306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.798566 | | 2 1 | 2 1 | 2 | | 0.464933 | | 2 1 | 4 1 | 4 | | 0.316832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038246 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.032286 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027085 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041208 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035234 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0820 % Double Excitation Contribution (+/-): 0.0000 % / 0.9180 % ||T1||/||T2|| : 10.3893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.348239 | | 2 1 | 3 1 | 3 | | 0.912042 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019714 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.034741 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.025813 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.023750 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.034905 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.026737 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019162 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1623257028 4.4171070664 2 0.2440005899 6.6395938000 3 0.2963199728 8.0632766279 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.476118757803645 @@ 3 2 -7.394443870686369 @@ 3 3 -7.342124487855657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5854 % Double Excitation Contribution : 4.4146 % ||T1||/||T2|| : 4.6532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.707360 | | 3 1 | 2 1 | 2 | | -0.620286 | | 3 1 | 4 1 | 4 | | -0.214206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065397 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.048652 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.043490 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.066171 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.045810 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048042 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.053205 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.050154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195536 Printed all double excitations greater than 0.042022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2230 % Double Excitation Contribution : 4.7770 % ||T1||/||T2|| : 4.4647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.661379 | | 3 1 | 2 1 | 2 | | 0.647707 | | 3 1 | 4 1 | 4 | | 0.300090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.069512 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.065838 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.073369 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.061659 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.054800 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.050514 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.051692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195165 Printed all double excitations greater than 0.043713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4960 % Double Excitation Contribution : 4.5040 % ||T1||/||T2|| : 4.6046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.956898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.068763 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.068159 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.045254 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.084495 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.081601 | | 3 1 1 1 | 24 4 1 1 | 24 4 | 96 | 0.047760 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.070051 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.044862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195444 Printed all double excitations greater than 0.042445 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1326358678 3.6092055578 2 0.2354095422 6.4058195003 3 0.2878891501 7.8338622725 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.505808592849035 @@ 3 2 -7.403034918384392 @@ 3 3 -7.350555310544780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5362 % Double Excitation Contribution (+/-): 0.0000 % / 0.4638 % ||T1||/||T2|| : 14.6495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.581776 | | 3 1 | 2 1 | 2 | | 0.667776 | | 3 1 | 3 1 | 3 | | 0.255990 | | 3 1 | 4 1 | 4 | | 0.343079 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017122 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015740 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.020358 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.017146 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.017355 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.017369 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.014120 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.015167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8147 % Double Excitation Contribution (+/-): 0.0000 % / 1.1853 % ||T1||/||T2|| : 9.1306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.798566 | | 3 1 | 2 1 | 2 | | 0.464933 | | 3 1 | 4 1 | 4 | | 0.316832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038246 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.032286 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027085 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041208 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.035234 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0820 % Double Excitation Contribution (+/-): 0.0000 % / 0.9180 % ||T1||/||T2|| : 10.3893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.348239 | | 3 1 | 3 1 | 3 | | 0.912042 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019714 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.034741 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.025813 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.023750 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.034905 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.026737 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019162 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2906321326 7.9085026231 2 0.5456046124 14.8466567358 3 0.5705943413 15.5266618488 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.347812328046961 @@ 4 2 -7.092839848176221 @@ 4 3 -7.067850119329345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1771 % Double Excitation Contribution : 4.8229 % ||T1||/||T2|| : 4.4423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.963840 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.082727 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.065824 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.054994 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.090979 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.064286 | | 4 1 1 1 | 8 1 1 1 | 8 1 | 584 | 0.049595 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.066173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7400 % Double Excitation Contribution : 5.2600 % ||T1||/||T2|| : 4.2440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.838780 | | 4 1 | 3 1 | 3 | | 0.461970 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.054682 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.063861 | | 4 1 1 1 | 2 5 1 1 | 2 5 | 622 | 0.046142 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.046604 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.065758 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.050418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194669 Printed all double excitations greater than 0.045869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2879 % Double Excitation Contribution : 4.7121 % ||T1||/||T2|| : 4.4969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.483200 | | 4 1 | 3 1 | 3 | | 0.843719 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.052789 | | 4 1 1 1 | 2 9 1 1 | 2 9 | 666 | 0.046007 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.063620 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.056005 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.055161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195231 Printed all double excitations greater than 0.043415 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2916409023 7.9359526448 2 0.5455265063 14.8445313603 3 0.5697722005 15.5042902604 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.346803558280984 @@ 4 2 -7.092917954292469 @@ 4 3 -7.068672260099182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0563 % Double Excitation Contribution (+/-): 0.0000 % / 0.9437 % ||T1||/||T2|| : 10.2453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.982032 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.036371 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.030620 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.024683 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.039770 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.032790 | | 4 1 1 1 | 8 1 1 1 | 8 1 | (-) 584 | -0.022000 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.033131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1547 % Double Excitation Contribution (+/-): 0.0000 % / 0.8453 % ||T1||/||T2|| : 10.8309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.811668 | | 4 1 | 3 1 | 3 | | -0.546629 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.027480 | | 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.022022 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.018568 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.030604 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.021859 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.023361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1745 % Double Excitation Contribution (+/-): 0.0000 % / 0.8255 % ||T1||/||T2|| : 10.9608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.559592 | | 4 1 | 3 1 | 3 | | -0.819233 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.020678 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.023360 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.025619 | | 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | 0.020597 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.027334 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.022570 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.025248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018171 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.6384444606153803 Iter. 1: Coupled cluster CCSD energy : -7.6439982948166261 Iter. 2: Coupled cluster CCSD energy : -7.6475687260216683 Iter. 3: Coupled cluster CCSD energy : -7.6476968045495095 Iter. 4: Coupled cluster CCSD energy : -7.6477920183870678 Iter. 5: Coupled cluster CCSD energy : -7.6478222703814129 Iter. 6: Coupled cluster CCSD energy : -7.6478221489841980 Iter. 7: Coupled cluster CCSD energy : -7.6478242699051791 Iter. 8: Coupled cluster CCSD energy : -7.6478271287586992 Iter. 9: Coupled cluster CCSD energy : -7.6478268213531635 Iter. 10: Coupled cluster CCSD energy : -7.6478267078846303 Iter. 11: Coupled cluster CCSD energy : -7.6478266494403417 Iter. 12: Coupled cluster CCSD energy : -7.6478266820506828 Iter. 13: Coupled cluster CCSD energy : -7.6478267010050391 Iter. 14: Coupled cluster CCSD energy : -7.6478267007071477 CCSD energy converged to within 0.10D-07 is -7.647826700707 Final 2-norm of the CC vector function: 2.24851657D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6073879925 Total RSTAR energy: -7.6384444606 Total CCSD energy: -7.6478267007 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1063168026 2.8930273630 2 0.2116026967 5.7580022802 3 0.2231811065 6.0730668375 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.541509898124852 @@ 1 2 -7.436224003990541 @@ 1 3 -7.424645594203752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4625 % Double Excitation Contribution : 9.5375 % ||T1||/||T2|| : 3.0798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.768200 | | 1 1 | 3 1 | 3 | | -0.498705 | | 1 1 | 6 1 | 6 | | 0.236903 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090033 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.063592 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.126828 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086190 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.084157 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073834 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.078776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190224 Printed all double excitations greater than 0.061766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4428 % Double Excitation Contribution : 10.5572 % ||T1||/||T2|| : 2.9107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.241951 | | 1 1 | 2 1 | 2 | | 0.801047 | | 1 1 | 3 1 | 3 | | -0.323194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125288 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.071826 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107926 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112519 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103934 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.069147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.189148 Printed all double excitations greater than 0.064984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7593 % Double Excitation Contribution : 9.2407 % ||T1||/||T2|| : 3.1340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.499370 | | 1 1 | 2 1 | 2 | | 0.419902 | | 1 1 | 3 1 | 3 | | 0.625952 | | 1 1 | 6 1 | 6 | | -0.252980 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066351 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060807 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067462 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.094312 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.071679 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.070908 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.077467 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.069940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.190535 Printed all double excitations greater than 0.060797 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0916854560 2.4948881702 2 0.1967465721 5.3537465663 3 0.2189849678 5.9588840941 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.556141244688588 @@ 1 2 -7.451080128575621 @@ 1 3 -7.428841732939735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8312 % Double Excitation Contribution (+/-): 0.0000 % / 1.1688 % ||T1||/||T2|| : 9.1957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.762408 | | 1 1 | 3 1 | 3 | | -0.522134 | | 1 1 | 6 1 | 6 | | 0.280598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024773 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037240 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.031311 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022718 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035675 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.022111 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022152 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.022806 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8421 % Double Excitation Contribution (+/-): 0.0000 % / 2.1579 % ||T1||/||T2|| : 6.7335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.830631 | | 1 1 | 4 1 | 4 | | 0.320878 | | 1 1 | 7 1 | 7 | | 0.350818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057607 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.046799 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034387 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.035691 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034619 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047377 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.033475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197830 Printed all double excitations greater than 0.029380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3509 % Double Excitation Contribution (+/-): 0.0000 % / 2.6491 % ||T1||/||T2|| : 6.0621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.606443 | | 1 1 | 3 1 | 3 | | 0.692963 | | 1 1 | 6 1 | 6 | | -0.319570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.074060 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036139 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044817 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.043354 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.043451 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.040276 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197333 Printed all double excitations greater than 0.032552 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1526074361 4.1526595772 2 0.2372663418 6.4563455877 3 0.2864013337 7.7933767286 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.495219264600738 @@ 2 2 -7.410560358873978 @@ 2 3 -7.361425367042132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0755 % Double Excitation Contribution : 10.9245 % ||T1||/||T2|| : 2.8555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.674216 | | 2 1 | 2 1 | 2 | | -0.604683 | | 2 1 | 4 1 | 4 | | -0.209094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.188760 Printed all double excitations greater than 0.066104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7955 % Double Excitation Contribution : 10.2045 % ||T1||/||T2|| : 2.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.654241 | | 2 1 | 2 1 | 2 | | 0.617373 | | 2 1 | 4 1 | 4 | | 0.289720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082756 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079479 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082114 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086736 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.079038 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069291 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067677 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.189521 Printed all double excitations greater than 0.063889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1981 % Double Excitation Contribution : 10.8019 % ||T1||/||T2|| : 2.8736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.919927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.114115 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.085972 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.092652 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.110375 | | 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.078362 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.117470 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.117485 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.085061 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.067299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.188889 Printed all double excitations greater than 0.065732 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1289792151 3.5097029776 2 0.2295484121 6.2463300368 3 0.2792693038 7.5993043225 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.518847485591487 @@ 2 2 -7.418278288594314 @@ 2 3 -7.368557396951689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3099 % Double Excitation Contribution (+/-): 0.0000 % / 1.6901 % ||T1||/||T2|| : 7.6268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.592061 | | 2 1 | 2 1 | 2 | | 0.662266 | | 2 1 | 3 1 | 3 | | 0.249787 | | 2 1 | 4 1 | 4 | | 0.327706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.026001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4085 % Double Excitation Contribution (+/-): 0.0000 % / 2.5915 % ||T1||/||T2|| : 6.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.776813 | | 2 1 | 2 1 | 2 | | 0.483427 | | 2 1 | 4 1 | 4 | | 0.324243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.051221 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034944 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.043011 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047121 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035961 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.048167 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051752 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3999 % Double Excitation Contribution (+/-): 0.0000 % / 2.6001 % ||T1||/||T2|| : 6.1205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.321561 | | 2 1 | 3 1 | 3 | | 0.912669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.058951 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.036691 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.047569 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.049312 | | 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.037685 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.047651 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.054280 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.032250 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1526074361 4.1526595772 2 0.2372663418 6.4563455877 3 0.2864013337 7.7933767286 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.495219264600739 @@ 3 2 -7.410560358873988 @@ 3 3 -7.361425367042114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0755 % Double Excitation Contribution : 10.9245 % ||T1||/||T2|| : 2.8555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.674216 | | 3 1 | 2 1 | 2 | | -0.604683 | | 3 1 | 4 1 | 4 | | -0.209094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.188760 Printed all double excitations greater than 0.066104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7955 % Double Excitation Contribution : 10.2045 % ||T1||/||T2|| : 2.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.654241 | | 3 1 | 2 1 | 2 | | 0.617373 | | 3 1 | 4 1 | 4 | | 0.289720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082756 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079479 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082114 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086736 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.079038 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069291 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067677 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.189521 Printed all double excitations greater than 0.063889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1981 % Double Excitation Contribution : 10.8019 % ||T1||/||T2|| : 2.8736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.919927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.114115 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.085972 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.092652 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.110375 | | 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.078362 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.117470 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.117485 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.085061 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.067299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.188889 Printed all double excitations greater than 0.065732 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1289792151 3.5097029776 2 0.2295484121 6.2463300368 3 0.2792693038 7.5993043225 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.518847485591488 @@ 3 2 -7.418278288594323 @@ 3 3 -7.368557396951672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3099 % Double Excitation Contribution (+/-): 0.0000 % / 1.6901 % ||T1||/||T2|| : 7.6268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.592061 | | 3 1 | 2 1 | 2 | | 0.662266 | | 3 1 | 3 1 | 3 | | 0.249787 | | 3 1 | 4 1 | 4 | | 0.327706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.026001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4085 % Double Excitation Contribution (+/-): 0.0000 % / 2.5915 % ||T1||/||T2|| : 6.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.776813 | | 3 1 | 2 1 | 2 | | 0.483427 | | 3 1 | 4 1 | 4 | | 0.324243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.051221 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034944 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.043011 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047121 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035961 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.048167 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051752 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3999 % Double Excitation Contribution (+/-): 0.0000 % / 2.6001 % ||T1||/||T2|| : 6.1205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.321561 | | 3 1 | 3 1 | 3 | | 0.912669 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.058951 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.036691 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.047569 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.049312 | | 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.037685 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.047651 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.054280 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.032250 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2818985463 7.6708496510 2 0.4763715005 12.9627279259 3 0.5452618465 14.8373295989 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.365928154428048 @@ 4 2 -7.171455200239167 @@ 4 3 -7.102564854251881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1909 % Double Excitation Contribution : 10.8091 % ||T1||/||T2|| : 2.8725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.931888 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.117043 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.081187 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.093940 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108596 | | 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.078265 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.104812 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.111477 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.188882 Printed all double excitations greater than 0.065754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4737 % Double Excitation Contribution : 85.5263 % ||T1||/||T2|| : 0.4114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.099499 | | 4 1 | 2 1 | 2 | | -0.217316 | | 4 1 | 3 1 | 3 | | -0.283670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.268671 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | -0.196885 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.268671 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.376727 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.194570 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.252654 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.194570 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | -0.196885 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.252654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8395 Printed all single excitations greater than 0.076089 Printed all double excitations greater than 0.184961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5687 % Double Excitation Contribution : 22.4313 % ||T1||/||T2|| : 1.8596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.832106 | | 4 1 | 3 1 | 3 | | 0.255513 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.123103 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142169 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.142169 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.109686 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.119729 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.096344 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.102422 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.095795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.176146 Printed all double excitations greater than 0.094723 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2821587662 7.6779305961 2 0.5367186263 14.6048567530 3 0.5587883357 15.2054040938 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.365667934478122 @@ 4 2 -7.111108074402202 @@ 4 3 -7.089038365043334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3108 % Double Excitation Contribution (+/-): 0.0000 % / 2.6892 % ||T1||/||T2|| : 6.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.973152 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.060746 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.041961 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.048976 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.055748 | | 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.040917 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.054602 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058176 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.033029 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197293 Printed all double excitations greater than 0.032797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4296 % Double Excitation Contribution (+/-): 0.0000 % / 2.5704 % ||T1||/||T2|| : 6.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.812591 | | 4 1 | 3 1 | 3 | | -0.530491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.048728 | | 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.033112 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.038835 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044954 | | 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | -0.032400 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.040883 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.043551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1200 % Double Excitation Contribution (+/-): 0.0000 % / 2.8800 % ||T1||/||T2|| : 5.8070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.539098 | | 4 1 | 3 1 | 3 | | -0.819804 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.050250 | | 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | 0.034758 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.040307 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.044621 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.045801 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.048270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033941 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.6478267007071477 Iter. 1: Coupled cluster CC3 energy : -7.6478267000602491 CC3 energy converged to within 0.10D-07 is -7.647826700060 Final 2-norm of the CC vector function: 9.79558046D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6073879925 Total RSTAR energy: -7.6478267007 Total CC3 energy: -7.6478267001 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.223181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1063168071 2.8930274861 2 0.2116026994 5.7580023532 3 0.2231811097 6.0730669232 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.541509892955178 @@ 1 2 -7.436224000662709 @@ 1 3 -7.424645590405721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4625 % Double Excitation Contribution : 9.5375 % ||T1||/||T2|| : 3.0798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.768200 | | 1 1 | 3 1 | 3 | | -0.498705 | | 1 1 | 6 1 | 6 | | 0.236903 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090033 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.063592 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.126828 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086190 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.084157 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073834 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.078776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190224 Printed all double excitations greater than 0.061766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4428 % Double Excitation Contribution : 10.5572 % ||T1||/||T2|| : 2.9107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.241951 | | 1 1 | 2 1 | 2 | | 0.801047 | | 1 1 | 3 1 | 3 | | -0.323194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125288 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.071826 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107926 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112519 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103934 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.069147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.189148 Printed all double excitations greater than 0.064984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7593 % Double Excitation Contribution : 9.2407 % ||T1||/||T2|| : 3.1340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.499370 | | 1 1 | 2 1 | 2 | | 0.419902 | | 1 1 | 3 1 | 3 | | 0.625952 | | 1 1 | 6 1 | 6 | | -0.252980 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066351 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060807 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067462 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.094312 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.071679 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.070908 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.077467 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.069940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.190535 Printed all double excitations greater than 0.060797 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= 0.223181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106317 2.893027 2 0.211603 5.758002 3 0.223181 6.073067 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 -7.424645590405524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4625 % Double Excitation Contribution : 9.5375 % ||T1||/||T2|| : 3.0798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.768200 | | 1 1 | 3 1 | 3 | | -0.498705 | | 1 1 | 6 1 | 6 | | 0.236903 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090033 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.063592 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.126828 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086190 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.084157 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073834 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.078776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190224 Printed all double excitations greater than 0.061766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4428 % Double Excitation Contribution : 10.5572 % ||T1||/||T2|| : 2.9107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.241951 | | 1 1 | 2 1 | 2 | | 0.801047 | | 1 1 | 3 1 | 3 | | -0.323194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125288 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.071826 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107926 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112519 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103934 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.069147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.189148 Printed all double excitations greater than 0.064984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7593 % Double Excitation Contribution : 9.2407 % ||T1||/||T2|| : 3.1340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.499370 | | 1 1 | 2 1 | 2 | | 0.419902 | | 1 1 | 3 1 | 3 | | 0.625952 | | 1 1 | 6 1 | 6 | | -0.252980 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066351 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060807 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067462 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.094312 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.071679 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.070908 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.077467 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.069940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.190535 Printed all double excitations greater than 0.060797 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= 0.211603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106317 2.893027 2 0.211603 5.758002 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.436224000663125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4625 % Double Excitation Contribution : 9.5375 % ||T1||/||T2|| : 3.0798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.768200 | | 1 1 | 3 1 | 3 | | -0.498705 | | 1 1 | 6 1 | 6 | | 0.236903 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090033 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.063592 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.126828 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086190 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.084157 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073834 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.078776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190224 Printed all double excitations greater than 0.061766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4428 % Double Excitation Contribution : 10.5572 % ||T1||/||T2|| : 2.9107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.241951 | | 1 1 | 2 1 | 2 | | 0.801047 | | 1 1 | 3 1 | 3 | | -0.323194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125288 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.071826 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107926 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112519 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103934 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.069147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.189148 Printed all double excitations greater than 0.064984 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106317 2.893027 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.541509892955133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4625 % Double Excitation Contribution : 9.5375 % ||T1||/||T2|| : 3.0798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.768200 | | 1 1 | 3 1 | 3 | | -0.498705 | | 1 1 | 6 1 | 6 | | 0.236903 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090033 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.063592 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.126828 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086190 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.084157 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.073834 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.078776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190224 Printed all double excitations greater than 0.061766 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.218985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0916854555 2.4948881569 2 0.1967465757 5.3537466627 3 0.2189849727 5.9588842296 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.556141244531650 @@ 1 2 -7.451080124385363 @@ 1 3 -7.428841727312510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8312 % Double Excitation Contribution (+/-): 0.0000 % / 1.1688 % ||T1||/||T2|| : 9.1957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.762408 | | 1 1 | 3 1 | 3 | | -0.522134 | | 1 1 | 6 1 | 6 | | 0.280598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024773 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037240 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.031311 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022718 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035675 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.022111 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022152 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.022806 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8421 % Double Excitation Contribution (+/-): 0.0000 % / 2.1579 % ||T1||/||T2|| : 6.7335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.830631 | | 1 1 | 4 1 | 4 | | 0.320878 | | 1 1 | 7 1 | 7 | | 0.350818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057607 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.046799 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034387 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.035691 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034619 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047377 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.033475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197830 Printed all double excitations greater than 0.029380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3509 % Double Excitation Contribution (+/-): 0.0000 % / 2.6491 % ||T1||/||T2|| : 6.0621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.606443 | | 1 1 | 3 1 | 3 | | 0.692963 | | 1 1 | 6 1 | 6 | | -0.319570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.074060 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036139 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044817 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.043354 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.043451 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.040276 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197333 Printed all double excitations greater than 0.032552 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= 0.218985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091685 2.494888 2 0.196747 5.353747 3 0.218985 5.958884 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 -7.428841727312625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8312 % Double Excitation Contribution (+/-): 0.0000 % / 1.1688 % ||T1||/||T2|| : 9.1957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.762408 | | 1 1 | 3 1 | 3 | | -0.522134 | | 1 1 | 6 1 | 6 | | 0.280598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024773 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037240 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.031311 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022718 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035675 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.022111 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022152 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.022806 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8421 % Double Excitation Contribution (+/-): 0.0000 % / 2.1579 % ||T1||/||T2|| : 6.7335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.830631 | | 1 1 | 4 1 | 4 | | 0.320878 | | 1 1 | 7 1 | 7 | | 0.350818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057607 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.046799 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034387 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.035691 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034619 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047377 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.033475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197830 Printed all double excitations greater than 0.029380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3509 % Double Excitation Contribution (+/-): 0.0000 % / 2.6491 % ||T1||/||T2|| : 6.0621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.606443 | | 1 1 | 3 1 | 3 | | 0.692963 | | 1 1 | 6 1 | 6 | | -0.319570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.074060 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.036139 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.044817 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.043354 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.043451 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.040276 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197333 Printed all double excitations greater than 0.032552 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= 0.196747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091685 2.494888 2 0.196747 5.353747 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.451080124385433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8312 % Double Excitation Contribution (+/-): 0.0000 % / 1.1688 % ||T1||/||T2|| : 9.1957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.762408 | | 1 1 | 3 1 | 3 | | -0.522134 | | 1 1 | 6 1 | 6 | | 0.280598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024773 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037240 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.031311 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022718 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035675 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.022111 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022152 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.022806 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8421 % Double Excitation Contribution (+/-): 0.0000 % / 2.1579 % ||T1||/||T2|| : 6.7335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.830631 | | 1 1 | 4 1 | 4 | | 0.320878 | | 1 1 | 7 1 | 7 | | 0.350818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057607 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.046799 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034387 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.035691 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034619 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.047377 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.033475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197830 Printed all double excitations greater than 0.029380 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.091685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091685 2.494888 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.556141244531648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8312 % Double Excitation Contribution (+/-): 0.0000 % / 1.1688 % ||T1||/||T2|| : 9.1957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.762408 | | 1 1 | 3 1 | 3 | | -0.522134 | | 1 1 | 6 1 | 6 | | 0.280598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024773 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037240 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.031311 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.022718 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035675 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.022111 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022152 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.022806 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.023739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021622 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.286401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1526074377 4.1526596200 2 0.2372663432 6.4563456262 3 0.2864013351 7.7933767671 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.495219262379270 @@ 2 2 -7.410560356811657 @@ 2 3 -7.361425364978923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0755 % Double Excitation Contribution : 10.9245 % ||T1||/||T2|| : 2.8555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.674216 | | 2 1 | 2 1 | 2 | | -0.604683 | | 2 1 | 4 1 | 4 | | -0.209094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.188760 Printed all double excitations greater than 0.066104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7955 % Double Excitation Contribution : 10.2045 % ||T1||/||T2|| : 2.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.654241 | | 2 1 | 2 1 | 2 | | 0.617373 | | 2 1 | 4 1 | 4 | | 0.289720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082756 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079479 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082114 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086736 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.079038 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069291 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067677 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.189521 Printed all double excitations greater than 0.063889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1981 % Double Excitation Contribution : 10.8019 % ||T1||/||T2|| : 2.8736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.919927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.114115 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.085972 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.092652 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.110375 | | 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.078362 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.117470 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.117485 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.085061 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.067299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.188889 Printed all double excitations greater than 0.065732 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= 0.286401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152607 4.152660 2 0.237266 6.456346 3 0.286401 7.793377 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 -7.361425364978918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0755 % Double Excitation Contribution : 10.9245 % ||T1||/||T2|| : 2.8555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.674216 | | 2 1 | 2 1 | 2 | | -0.604683 | | 2 1 | 4 1 | 4 | | -0.209094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.188760 Printed all double excitations greater than 0.066104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7955 % Double Excitation Contribution : 10.2045 % ||T1||/||T2|| : 2.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.654241 | | 2 1 | 2 1 | 2 | | 0.617373 | | 2 1 | 4 1 | 4 | | 0.289720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082756 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079479 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082114 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086736 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.079038 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069291 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067677 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.189521 Printed all double excitations greater than 0.063889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1981 % Double Excitation Contribution : 10.8019 % ||T1||/||T2|| : 2.8736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.919927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.114115 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.085972 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.092652 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.110375 | | 2 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.078362 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.117470 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.117485 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.085061 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.067299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.188889 Printed all double excitations greater than 0.065732 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= 0.237266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152607 4.152660 2 0.237266 6.456346 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.410560356811657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0755 % Double Excitation Contribution : 10.9245 % ||T1||/||T2|| : 2.8555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.674216 | | 2 1 | 2 1 | 2 | | -0.604683 | | 2 1 | 4 1 | 4 | | -0.209094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.188760 Printed all double excitations greater than 0.066104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7955 % Double Excitation Contribution : 10.2045 % ||T1||/||T2|| : 2.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.654241 | | 2 1 | 2 1 | 2 | | 0.617373 | | 2 1 | 4 1 | 4 | | 0.289720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082756 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079479 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082114 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086736 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.079038 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069291 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067677 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.189521 Printed all double excitations greater than 0.063889 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152607 4.152660 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.495219262379270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0755 % Double Excitation Contribution : 10.9245 % ||T1||/||T2|| : 2.8555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.674216 | | 2 1 | 2 1 | 2 | | -0.604683 | | 2 1 | 4 1 | 4 | | -0.209094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.188760 Printed all double excitations greater than 0.066104 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.279269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1289792178 3.5097030510 2 0.2295484168 6.2463301653 3 0.2792693084 7.5993044477 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.518847482246950 @@ 2 2 -7.418278283224287 @@ 2 3 -7.368557391705230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3099 % Double Excitation Contribution (+/-): 0.0000 % / 1.6901 % ||T1||/||T2|| : 7.6268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.592061 | | 2 1 | 2 1 | 2 | | 0.662266 | | 2 1 | 3 1 | 3 | | 0.249787 | | 2 1 | 4 1 | 4 | | 0.327706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.026001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4085 % Double Excitation Contribution (+/-): 0.0000 % / 2.5915 % ||T1||/||T2|| : 6.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.776813 | | 2 1 | 2 1 | 2 | | 0.483427 | | 2 1 | 4 1 | 4 | | 0.324243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.051221 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034944 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.043011 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047121 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035961 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.048167 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051752 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3999 % Double Excitation Contribution (+/-): 0.0000 % / 2.6001 % ||T1||/||T2|| : 6.1205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.321561 | | 2 1 | 3 1 | 3 | | 0.912669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.058951 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.036691 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.047569 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.049312 | | 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.037685 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.047651 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.054280 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.032250 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= 0.279269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128979 3.509703 2 0.229548 6.246330 3 0.279269 7.599304 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 -7.368557391705230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3099 % Double Excitation Contribution (+/-): 0.0000 % / 1.6901 % ||T1||/||T2|| : 7.6268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.592061 | | 2 1 | 2 1 | 2 | | 0.662266 | | 2 1 | 3 1 | 3 | | 0.249787 | | 2 1 | 4 1 | 4 | | 0.327706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.026001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4085 % Double Excitation Contribution (+/-): 0.0000 % / 2.5915 % ||T1||/||T2|| : 6.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.776813 | | 2 1 | 2 1 | 2 | | 0.483427 | | 2 1 | 4 1 | 4 | | 0.324243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.051221 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034944 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.043011 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047121 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035961 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.048167 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051752 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3999 % Double Excitation Contribution (+/-): 0.0000 % / 2.6001 % ||T1||/||T2|| : 6.1205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.321561 | | 2 1 | 3 1 | 3 | | 0.912669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.058951 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.036691 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.047569 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.049312 | | 2 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.037685 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.047651 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.054280 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.032250 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= 0.229548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128979 3.509703 2 0.229548 6.246330 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.418278283224287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3099 % Double Excitation Contribution (+/-): 0.0000 % / 1.6901 % ||T1||/||T2|| : 7.6268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.592061 | | 2 1 | 2 1 | 2 | | 0.662266 | | 2 1 | 3 1 | 3 | | 0.249787 | | 2 1 | 4 1 | 4 | | 0.327706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.026001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4085 % Double Excitation Contribution (+/-): 0.0000 % / 2.5915 % ||T1||/||T2|| : 6.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.776813 | | 2 1 | 2 1 | 2 | | 0.483427 | | 2 1 | 4 1 | 4 | | 0.324243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.051221 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034944 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.043011 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047121 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035961 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.048167 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051752 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032196 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128979 3.509703 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.518847482246950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3099 % Double Excitation Contribution (+/-): 0.0000 % / 1.6901 % ||T1||/||T2|| : 7.6268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.592061 | | 2 1 | 2 1 | 2 | | 0.662266 | | 2 1 | 3 1 | 3 | | 0.249787 | | 2 1 | 4 1 | 4 | | 0.327706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.026001 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.286401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1526074377 4.1526596200 2 0.2372663432 6.4563456262 3 0.2864013351 7.7933767671 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.495219262379268 @@ 3 2 -7.410560356811652 @@ 3 3 -7.361425364978912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0755 % Double Excitation Contribution : 10.9245 % ||T1||/||T2|| : 2.8555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.674216 | | 3 1 | 2 1 | 2 | | -0.604683 | | 3 1 | 4 1 | 4 | | -0.209094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.188760 Printed all double excitations greater than 0.066104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7955 % Double Excitation Contribution : 10.2045 % ||T1||/||T2|| : 2.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.654241 | | 3 1 | 2 1 | 2 | | 0.617373 | | 3 1 | 4 1 | 4 | | 0.289720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082756 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079479 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082114 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086736 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.079038 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069291 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067677 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.189521 Printed all double excitations greater than 0.063889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1981 % Double Excitation Contribution : 10.8019 % ||T1||/||T2|| : 2.8736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.919927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.114115 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.085972 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.092652 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.110375 | | 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.078362 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.117470 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.117485 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.085061 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.067299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.188889 Printed all double excitations greater than 0.065732 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= 0.286401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152607 4.152660 2 0.237266 6.456346 3 0.286401 7.793377 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 -7.361425364978911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0755 % Double Excitation Contribution : 10.9245 % ||T1||/||T2|| : 2.8555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.674216 | | 3 1 | 2 1 | 2 | | -0.604683 | | 3 1 | 4 1 | 4 | | -0.209094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.188760 Printed all double excitations greater than 0.066104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7955 % Double Excitation Contribution : 10.2045 % ||T1||/||T2|| : 2.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.654241 | | 3 1 | 2 1 | 2 | | 0.617373 | | 3 1 | 4 1 | 4 | | 0.289720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082756 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079479 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082114 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086736 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.079038 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069291 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067677 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.189521 Printed all double excitations greater than 0.063889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1981 % Double Excitation Contribution : 10.8019 % ||T1||/||T2|| : 2.8736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.919927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.114115 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.085972 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.092652 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.110375 | | 3 1 1 1 | 22 4 1 1 | 22 4 | 94 | -0.078362 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.117470 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.117485 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.085061 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.067299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.188889 Printed all double excitations greater than 0.065732 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= 0.237266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152607 4.152660 2 0.237266 6.456346 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.410560356811652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0755 % Double Excitation Contribution : 10.9245 % ||T1||/||T2|| : 2.8555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.674216 | | 3 1 | 2 1 | 2 | | -0.604683 | | 3 1 | 4 1 | 4 | | -0.209094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.188760 Printed all double excitations greater than 0.066104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7955 % Double Excitation Contribution : 10.2045 % ||T1||/||T2|| : 2.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.654241 | | 3 1 | 2 1 | 2 | | 0.617373 | | 3 1 | 4 1 | 4 | | 0.289720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082756 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.079479 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.082114 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086736 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.079038 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.069291 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.067677 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.067651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.189521 Printed all double excitations greater than 0.063889 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152607 4.152660 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.495219262379268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0755 % Double Excitation Contribution : 10.9245 % ||T1||/||T2|| : 2.8555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.674216 | | 3 1 | 2 1 | 2 | | -0.604683 | | 3 1 | 4 1 | 4 | | -0.209094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090611 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.072951 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080241 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.073982 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.078966 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.086053 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.069205 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.072400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.188760 Printed all double excitations greater than 0.066104 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.279269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1289792178 3.5097030510 2 0.2295484168 6.2463301653 3 0.2792693084 7.5993044477 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.518847482246949 @@ 3 2 -7.418278283224282 @@ 3 3 -7.368557391705222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3099 % Double Excitation Contribution (+/-): 0.0000 % / 1.6901 % ||T1||/||T2|| : 7.6268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.592061 | | 3 1 | 2 1 | 2 | | 0.662266 | | 3 1 | 3 1 | 3 | | 0.249787 | | 3 1 | 4 1 | 4 | | 0.327706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.026001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4085 % Double Excitation Contribution (+/-): 0.0000 % / 2.5915 % ||T1||/||T2|| : 6.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.776813 | | 3 1 | 2 1 | 2 | | 0.483427 | | 3 1 | 4 1 | 4 | | 0.324243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.051221 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034944 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.043011 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047121 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035961 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.048167 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051752 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3999 % Double Excitation Contribution (+/-): 0.0000 % / 2.6001 % ||T1||/||T2|| : 6.1205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.321561 | | 3 1 | 3 1 | 3 | | 0.912669 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.058951 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.036691 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.047569 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.049312 | | 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.037685 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.047651 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.054280 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.032250 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= 0.279269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128979 3.509703 2 0.229548 6.246330 3 0.279269 7.599304 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 -7.368557391705222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3099 % Double Excitation Contribution (+/-): 0.0000 % / 1.6901 % ||T1||/||T2|| : 7.6268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.592061 | | 3 1 | 2 1 | 2 | | 0.662266 | | 3 1 | 3 1 | 3 | | 0.249787 | | 3 1 | 4 1 | 4 | | 0.327706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.026001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4085 % Double Excitation Contribution (+/-): 0.0000 % / 2.5915 % ||T1||/||T2|| : 6.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.776813 | | 3 1 | 2 1 | 2 | | 0.483427 | | 3 1 | 4 1 | 4 | | 0.324243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.051221 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034944 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.043011 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047121 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035961 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.048167 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051752 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3999 % Double Excitation Contribution (+/-): 0.0000 % / 2.6001 % ||T1||/||T2|| : 6.1205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.321561 | | 3 1 | 3 1 | 3 | | 0.912669 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.058951 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.036691 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.047569 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.049312 | | 3 1 1 1 | 22 4 1 1 | 22 4 | (-) 94 | 0.037685 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.047651 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.054280 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.032250 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= 0.229548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128979 3.509703 2 0.229548 6.246330 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.418278283224282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3099 % Double Excitation Contribution (+/-): 0.0000 % / 1.6901 % ||T1||/||T2|| : 7.6268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.592061 | | 3 1 | 2 1 | 2 | | 0.662266 | | 3 1 | 3 1 | 3 | | 0.249787 | | 3 1 | 4 1 | 4 | | 0.327706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.026001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4085 % Double Excitation Contribution (+/-): 0.0000 % / 2.5915 % ||T1||/||T2|| : 6.1309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.776813 | | 3 1 | 2 1 | 2 | | 0.483427 | | 3 1 | 4 1 | 4 | | 0.324243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.051221 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034944 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.043011 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047121 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035961 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.048167 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051752 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.035564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032196 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128979 3.509703 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.518847482246949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3099 % Double Excitation Contribution (+/-): 0.0000 % / 1.6901 % ||T1||/||T2|| : 7.6268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.592061 | | 3 1 | 2 1 | 2 | | 0.662266 | | 3 1 | 3 1 | 3 | | 0.249787 | | 3 1 | 4 1 | 4 | | 0.327706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032490 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030845 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.030002 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031691 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.032018 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.030863 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029025 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.030079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.026001 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.545262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2818985476 7.6708496879 2 0.4763714998 12.9627279086 3 0.5452618478 14.8373296354 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.365928152424403 @@ 4 2 -7.171455200228957 @@ 4 3 -7.102564852262944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1909 % Double Excitation Contribution : 10.8091 % ||T1||/||T2|| : 2.8725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.931888 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.117043 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.081187 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.093940 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108596 | | 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.078265 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.104812 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.111477 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.188882 Printed all double excitations greater than 0.065754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4737 % Double Excitation Contribution : 85.5263 % ||T1||/||T2|| : 0.4114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.099499 | | 4 1 | 2 1 | 2 | | -0.217316 | | 4 1 | 3 1 | 3 | | -0.283670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.268671 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | -0.196885 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.268671 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.376727 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.194570 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.252654 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.194570 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | -0.196885 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.252654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8395 Printed all single excitations greater than 0.076089 Printed all double excitations greater than 0.184961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5687 % Double Excitation Contribution : 22.4313 % ||T1||/||T2|| : 1.8596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.832106 | | 4 1 | 3 1 | 3 | | 0.255513 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.123103 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142169 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.142169 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.109686 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.119729 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.096344 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.102422 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.095795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.176146 Printed all double excitations greater than 0.094723 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= 0.545262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281899 7.670850 2 0.476371 12.962728 3 0.545262 14.837330 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.102564852262951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1909 % Double Excitation Contribution : 10.8091 % ||T1||/||T2|| : 2.8725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.931888 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.117043 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.081187 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.093940 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108596 | | 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.078265 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.104812 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.111477 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.188882 Printed all double excitations greater than 0.065754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4737 % Double Excitation Contribution : 85.5263 % ||T1||/||T2|| : 0.4114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.099499 | | 4 1 | 2 1 | 2 | | -0.217316 | | 4 1 | 3 1 | 3 | | -0.283670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.268671 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | -0.196885 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.268671 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.376727 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.194570 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.252654 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.194570 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | -0.196885 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.252654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8395 Printed all single excitations greater than 0.076089 Printed all double excitations greater than 0.184961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5687 % Double Excitation Contribution : 22.4313 % ||T1||/||T2|| : 1.8596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.832106 | | 4 1 | 3 1 | 3 | | 0.255513 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.123103 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142169 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.142169 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.109686 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.119729 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.096344 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.102422 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.095795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.176146 Printed all double excitations greater than 0.094723 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= 0.476371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281899 7.670850 2 0.476371 12.962728 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.171455200228957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1909 % Double Excitation Contribution : 10.8091 % ||T1||/||T2|| : 2.8725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.931888 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.117043 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.081187 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.093940 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108596 | | 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.078265 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.104812 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.111477 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.188882 Printed all double excitations greater than 0.065754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4737 % Double Excitation Contribution : 85.5263 % ||T1||/||T2|| : 0.4114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.099499 | | 4 1 | 2 1 | 2 | | -0.217316 | | 4 1 | 3 1 | 3 | | -0.283670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.268671 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | -0.196885 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.268671 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.376727 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.194570 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.252654 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.194570 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | -0.196885 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.252654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8395 Printed all single excitations greater than 0.076089 Printed all double excitations greater than 0.184961 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281899 7.670850 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.365928152424406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1909 % Double Excitation Contribution : 10.8091 % ||T1||/||T2|| : 2.8725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.931888 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.117043 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.081187 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.093940 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.108596 | | 4 1 1 1 | 6 1 1 1 | 6 1 | 582 | -0.078265 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.104812 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.111477 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.076644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.188882 Printed all double excitations greater than 0.065754 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.558788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2821587709 7.6779307234 2 0.5367186306 14.6048568708 3 0.5587883401 15.2054042151 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.365667929152417 @@ 4 2 -7.111108069428351 @@ 4 3 -7.089038359939624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3108 % Double Excitation Contribution (+/-): 0.0000 % / 2.6892 % ||T1||/||T2|| : 6.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.973152 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.060746 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.041961 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.048976 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.055748 | | 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.040917 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.054602 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058176 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.033029 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197293 Printed all double excitations greater than 0.032797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4296 % Double Excitation Contribution (+/-): 0.0000 % / 2.5704 % ||T1||/||T2|| : 6.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.812591 | | 4 1 | 3 1 | 3 | | -0.530491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.048728 | | 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.033112 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.038835 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044954 | | 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | -0.032400 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.040883 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.043551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1200 % Double Excitation Contribution (+/-): 0.0000 % / 2.8800 % ||T1||/||T2|| : 5.8070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.539098 | | 4 1 | 3 1 | 3 | | -0.819804 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.050250 | | 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | 0.034758 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.040307 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.044621 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.045801 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.048270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033941 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= 0.558788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282159 7.677931 2 0.536719 14.604857 3 0.558788 15.205404 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.089038359939623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3108 % Double Excitation Contribution (+/-): 0.0000 % / 2.6892 % ||T1||/||T2|| : 6.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.973152 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.060746 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.041961 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.048976 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.055748 | | 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.040917 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.054602 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058176 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.033029 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197293 Printed all double excitations greater than 0.032797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4296 % Double Excitation Contribution (+/-): 0.0000 % / 2.5704 % ||T1||/||T2|| : 6.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.812591 | | 4 1 | 3 1 | 3 | | -0.530491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.048728 | | 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.033112 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.038835 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044954 | | 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | -0.032400 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.040883 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.043551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1200 % Double Excitation Contribution (+/-): 0.0000 % / 2.8800 % ||T1||/||T2|| : 5.8070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.539098 | | 4 1 | 3 1 | 3 | | -0.819804 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.050250 | | 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | 0.034758 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.040307 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.044621 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.045801 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.048270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033941 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= 0.536719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282159 7.677931 2 0.536719 14.604857 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.111108069428352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3108 % Double Excitation Contribution (+/-): 0.0000 % / 2.6892 % ||T1||/||T2|| : 6.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.973152 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.060746 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.041961 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.048976 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.055748 | | 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.040917 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.054602 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058176 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.033029 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197293 Printed all double excitations greater than 0.032797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4296 % Double Excitation Contribution (+/-): 0.0000 % / 2.5704 % ||T1||/||T2|| : 6.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.812591 | | 4 1 | 3 1 | 3 | | -0.530491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.048728 | | 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.033112 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.038835 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044954 | | 4 1 1 1 | 6 5 1 1 | 6 5 | (-) 626 | -0.032400 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.040883 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.043551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032065 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282159 7.677931 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.365667929152417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3108 % Double Excitation Contribution (+/-): 0.0000 % / 2.6892 % ||T1||/||T2|| : 6.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.973152 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.060746 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.041961 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.048976 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.055748 | | 4 1 1 1 | 6 1 1 1 | 6 1 | (-) 582 | 0.040917 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.054602 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.058176 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.033029 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197293 Printed all double excitations greater than 0.032797 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.6073879925 Total MP2 energy: -7.6383786964 Total CC2 energy: -7.6384444606 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1148668 | 3.12568 | 25210.339 | 96.79 | | ^1A1 | 2 | 0.2197172 | 5.97881 | 48222.341 | 95.20 | | ^1A1 | 3 | 0.2296080 | 6.24795 | 50393.131 | 95.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0928243 | 2.52588 | 20372.573 | 99.57 | | ^3A1 | 2 | 0.2019858 | 5.49631 | 44330.762 | 99.20 | | ^3A1 | 3 | 0.2250156 | 6.12298 | 49385.205 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1623257 | 4.41711 | 35626.373 | 95.59 | | ^1B1 | 2 | 0.2440006 | 6.63959 | 53551.939 | 95.22 | | ^1B1 | 3 | 0.2963200 | 8.06328 | 65034.716 | 95.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1326359 | 3.60921 | 29110.208 | 99.54 | | ^3B1 | 2 | 0.2354095 | 6.40582 | 51666.422 | 98.81 | | ^3B1 | 3 | 0.2878892 | 7.83386 | 63184.365 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1623257 | 4.41711 | 35626.373 | 95.59 | | ^1B2 | 2 | 0.2440006 | 6.63959 | 53551.939 | 95.22 | | ^1B2 | 3 | 0.2963200 | 8.06328 | 65034.716 | 95.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1326359 | 3.60921 | 29110.208 | 99.54 | | ^3B2 | 2 | 0.2354095 | 6.40582 | 51666.422 | 98.81 | | ^3B2 | 3 | 0.2878892 | 7.83386 | 63184.365 | 99.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2906321 | 7.90850 | 63786.380 | 95.18 | | ^1A2 | 2 | 0.5456046 | 14.84666 | 119746.370 | 94.74 | | ^1A2 | 3 | 0.5705943 | 15.52666 | 125230.982 | 95.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2916409 | 7.93595 | 64007.779 | 99.06 | | ^3A2 | 2 | 0.5455265 | 14.84453 | 119729.228 | 99.15 | | ^3A2 | 3 | 0.5697722 | 15.50429 | 125050.543 | 99.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5235777013 2 ^1A1 -7.4187273053 3 ^1A1 -7.4088364610 1 ^3A1 -7.5456201878 2 ^3A1 -7.4364586449 3 ^3A1 -7.4134289072 1 ^1B1 -7.4761187578 2 ^1B1 -7.3944438707 3 ^1B1 -7.3421244879 1 ^3B1 -7.5058085928 2 ^3B1 -7.4030349184 3 ^3B1 -7.3505553105 1 ^1B2 -7.4761187578 2 ^1B2 -7.3944438707 3 ^1B2 -7.3421244879 1 ^3B2 -7.5058085928 2 ^3B2 -7.4030349184 3 ^3B2 -7.3505553105 1 ^1A2 -7.3478123280 2 ^1A2 -7.0928398482 3 ^1A2 -7.0678501193 1 ^3A2 -7.3468035583 2 ^3A2 -7.0929179543 3 ^3A2 -7.0686722601 Total SCF energy: -7.6073879925 Total RSTAR energy: -7.6384444606 Total CCSD energy: -7.6478267007 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1063168 | 2.89303 | 23333.841 | 90.46 | | ^1A1 | 2 | 0.2116027 | 5.75800 | 46441.423 | 89.44 | | ^1A1 | 3 | 0.2231811 | 6.07307 | 48982.591 | 90.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0916855 | 2.49489 | 20122.631 | 98.83 | | ^3A1 | 2 | 0.1967466 | 5.35375 | 43180.881 | 97.84 | | ^3A1 | 3 | 0.2189850 | 5.95888 | 48061.645 | 97.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1526074 | 4.15266 | 33493.460 | 89.08 | | ^1B1 | 2 | 0.2372663 | 6.45635 | 52073.942 | 89.80 | | ^1B1 | 3 | 0.2864013 | 7.79338 | 62857.827 | 89.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1289792 | 3.50970 | 28307.665 | 98.31 | | ^3B1 | 2 | 0.2295484 | 6.24633 | 50380.053 | 97.41 | | ^3B1 | 3 | 0.2792693 | 7.59930 | 61292.527 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1526074 | 4.15266 | 33493.460 | 89.08 | | ^1B2 | 2 | 0.2372663 | 6.45635 | 52073.942 | 89.80 | | ^1B2 | 3 | 0.2864013 | 7.79338 | 62857.827 | 89.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1289792 | 3.50970 | 28307.665 | 98.31 | | ^3B2 | 2 | 0.2295484 | 6.24633 | 50380.053 | 97.41 | | ^3B2 | 3 | 0.2792693 | 7.59930 | 61292.527 | 97.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2818985 | 7.67085 | 61869.579 | 89.19 | | ^1A2 | 2 | 0.4763715 | 12.96273 | 104551.458 | 14.47 | | ^1A2 | 3 | 0.5452618 | 14.83733 | 119671.142 | 77.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2821588 | 7.67793 | 61926.691 | 97.31 | | ^3A2 | 2 | 0.5367186 | 14.60486 | 117796.122 | 97.43 | | ^3A2 | 3 | 0.5587883 | 15.20540 | 122639.863 | 97.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5415098981 2 ^1A1 -7.4362240040 3 ^1A1 -7.4246455942 1 ^3A1 -7.5561412447 2 ^3A1 -7.4510801286 3 ^3A1 -7.4288417329 1 ^1B1 -7.4952192646 2 ^1B1 -7.4105603589 3 ^1B1 -7.3614253670 1 ^3B1 -7.5188474856 2 ^3B1 -7.4182782886 3 ^3B1 -7.3685573970 1 ^1B2 -7.4952192646 2 ^1B2 -7.4105603589 3 ^1B2 -7.3614253670 1 ^3B2 -7.5188474856 2 ^3B2 -7.4182782886 3 ^3B2 -7.3685573970 1 ^1A2 -7.3659281544 2 ^1A2 -7.1714552002 3 ^1A2 -7.1025648543 1 ^3A2 -7.3656679345 2 ^3A2 -7.1111080744 3 ^3A2 -7.0890383650 Total SCF energy: -7.6073879925 Total RSTAR energy: -7.6478267007 Total CC3 energy: -7.6478267001 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1063168 | 2.89303 | 23333.842 | 90.46 | | ^1A1 | 2 | 0.2116027 | 5.75800 | 46441.424 | 89.44 | | ^1A1 | 3 | 0.2231811 | 6.07307 | 48982.591 | 90.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0916855 | 2.49489 | 20122.631 | 98.83 | | ^3A1 | 2 | 0.1967466 | 5.35375 | 43180.882 | 97.84 | | ^3A1 | 3 | 0.2189850 | 5.95888 | 48061.646 | 97.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1526074 | 4.15266 | 33493.461 | 89.08 | | ^1B1 | 2 | 0.2372663 | 6.45635 | 52073.943 | 89.80 | | ^1B1 | 3 | 0.2864013 | 7.79338 | 62857.827 | 89.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1289792 | 3.50970 | 28307.666 | 98.31 | | ^3B1 | 2 | 0.2295484 | 6.24633 | 50380.054 | 97.41 | | ^3B1 | 3 | 0.2792693 | 7.59930 | 61292.528 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1526074 | 4.15266 | 33493.461 | 89.08 | | ^1B2 | 2 | 0.2372663 | 6.45635 | 52073.943 | 89.80 | | ^1B2 | 3 | 0.2864013 | 7.79338 | 62857.827 | 89.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1289792 | 3.50970 | 28307.666 | 98.31 | | ^3B2 | 2 | 0.2295484 | 6.24633 | 50380.054 | 97.41 | | ^3B2 | 3 | 0.2792693 | 7.59930 | 61292.528 | 97.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2818985 | 7.67085 | 61869.579 | 89.19 | | ^1A2 | 2 | 0.4763715 | 12.96273 | 104551.458 | 14.47 | | ^1A2 | 3 | 0.5452618 | 14.83733 | 119671.142 | 77.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2821588 | 7.67793 | 61926.692 | 97.31 | | ^3A2 | 2 | 0.5367186 | 14.60486 | 117796.123 | 97.43 | | ^3A2 | 3 | 0.5587883 | 15.20540 | 122639.864 | 97.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5415098930 2 ^1A1 -7.4362240007 3 ^1A1 -7.4246455904 1 ^3A1 -7.5561412445 2 ^3A1 -7.4510801244 3 ^3A1 -7.4288417273 1 ^1B1 -7.4952192624 2 ^1B1 -7.4105603568 3 ^1B1 -7.3614253650 1 ^3B1 -7.5188474822 2 ^3B1 -7.4182782832 3 ^3B1 -7.3685573917 1 ^1B2 -7.4952192624 2 ^1B2 -7.4105603568 3 ^1B2 -7.3614253650 1 ^3B2 -7.5188474822 2 ^3B2 -7.4182782832 3 ^3B2 -7.3685573917 1 ^1A2 -7.3659281524 2 ^1A2 -7.1714552002 3 ^1A2 -7.1025648523 1 ^3A2 -7.3656679292 2 ^3A2 -7.1111080694 3 ^3A2 -7.0890383599 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1298.319 407.569 Date and time (Linux) : Sat Jan 18 07:33:42 2020 Host name : cribbar001 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 21 minutes 42 seconds Total wall time used in DALTON: 6 minutes 49 seconds Date and time (Linux) : Sat Jan 18 07:33:42 2020 Host name : cribbar001