************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 18 07:26:54 2020 Host name : nazare106 * 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 2.200 ******************************************************************* *********** 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 -0.27632876 Isotope 1 1 : 0.00000000 0.00000000 1.92367124 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 -0.2763287607 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.9236712393 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.194376 0.000000 1.000000 0.000000 IC 1.194376 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 423132.39 MHz ( 14.114177 cm-1) @ Nuclear repulsion energy : 1.363636363636 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.09468496 2.78241145 9.28112557 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 2.43 seconds Total CPU time used in HERMIT: 2.72 seconds Total wall time used in HERMIT: 0.71 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 -2.503074 -0.571649 -0.163485 -0.065792 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare106 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 0.83 seconds WALL time used in FORMSUP is 0.28 seconds @ 1 -7.91232419773 7.65D-01 -7.91D+00 2 0 0 0 Virial theorem: -V/T = 1.936852 @ MULPOP Li 0.58; H -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.94296330154 1.45D-01 -3.06D-02 2 0 0 0 Virial theorem: -V/T = 1.961299 @ MULPOP Li 0.35; H -0.35; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.94560492023 3.13D-02 -2.64D-03 2 0 0 0 Virial theorem: -V/T = 1.964718 @ MULPOP Li 0.31; H -0.31; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.94587482327 7.89D-03 -2.70D-04 2 0 0 0 Virial theorem: -V/T = 1.965202 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 5 -7.94590611842 1.85D-03 -3.13D-05 2 0 0 0 Virial theorem: -V/T = 1.965275 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 6 -7.94590822422 3.18D-04 -2.11D-06 2 0 0 0 Virial theorem: -V/T = 1.965313 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 7 -7.94590827936 3.04D-05 -5.51D-08 2 0 0 0 Virial theorem: -V/T = 1.965323 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 8 -7.94590827968 3.02D-06 -3.17D-10 2 0 0 0 Virial theorem: -V/T = 1.965323 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 9 -7.94590827968 4.49D-07 -3.17D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.945908279684 4.49D-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 -2.41855834 -0.32062059 0.00059045 0.05062872 0.05940499 0.14712355 0.17085034 0.18135833 0.20347657 0.35278930 0.38890217 0.43538550 0.46293306 0.50200185 0.51138216 0.67248989 0.79696772 0.88130457 0.98574315 1.00301691 1.10503277 1.22954736 2 B1 0.03133767 0.10445441 0.17785814 0.28588925 0.45823893 0.49399919 0.49409180 0.66481821 0.99561452 1.11448164 1.25245521 1.26799379 1.35832227 1.46609281 1.55383770 1.97308383 2.54783107 3.41868289 4.35401687 5.13288243 3 B2 0.03133767 0.10445441 0.17785814 0.28588925 0.45823893 0.49399919 0.49409180 0.66481821 0.99561452 1.11448164 1.25245521 1.26799379 1.35832227 1.46609281 1.55383770 1.97308383 2.54783107 3.41868289 4.35401687 5.13288243 4 A2 0.17085034 0.46293306 0.51138216 1.00301691 1.22954736 1.25156220 1.35435214 1.98623527 2.89079543 6.35879823 8.77463059 E(LUMO) : 0.00059045 au (symmetry 1) - E(HOMO) : -0.32062059 au (symmetry 1) ------------------------------------------ gap : 0.32121104 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.330 0.401 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.945908279684 @ Nuclear repulsion: 1.363636363636 @ Electronic energy: -9.309544643320 @ Final gradient norm: 0.000000449252 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare106 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 0.9991 -0.0154 0.0079 0.0407 -0.0378 0.0477 0.0000 2 Li :s 0.0088 0.2473 0.0759 0.0200 0.0387 0.1223 0.0000 3 Li :s 0.0000 0.0642 10.8347 21.0530 -31.3034 32.5124 0.0000 4 Li :s -0.0285 0.3631 -18.3915 -41.2137 51.5564 -59.1878 -0.0000 5 Li :s 0.0011 0.0127 2.6192 4.5735 -4.9330 4.1202 0.0000 6 Li :pz -0.0193 0.1083 -0.0387 0.0002 -0.0383 0.0215 0.0000 7 Li :pz -0.0229 0.1184 0.3256 -2.0326 -2.1412 -3.1067 -0.0000 8 Li :pz -0.0009 0.0505 0.1122 -1.1296 -1.7762 -1.1024 -0.0000 9 Li :pz 0.0002 0.0030 -0.5519 1.2109 1.1718 0.6158 0.0000 10 Li :dxx 0.0002 -0.0026 -0.0343 0.0029 0.0833 -0.1572 0.4099 11 Li :dyy 0.0002 -0.0026 -0.0343 0.0029 0.0833 -0.1572 -0.4099 12 Li :dzz -0.0074 0.0133 0.0359 -0.3167 -0.1732 -0.2310 -0.0000 13 Li :dxx -0.0004 -0.0166 0.1152 0.3250 -0.1040 1.3861 -1.8391 14 Li :dyy -0.0004 -0.0166 0.1152 0.3250 -0.1040 1.3861 1.8391 15 Li :dzz 0.0039 -0.0096 -0.0281 0.7558 0.0635 -0.2791 0.0000 16 Li :dxx 0.0041 -0.0324 1.9835 4.5946 -5.6155 6.4812 0.9102 17 Li :dyy 0.0041 -0.0324 1.9835 4.5946 -5.6155 6.4812 -0.9102 18 Li :dzz 0.0037 -0.0261 2.1072 4.2731 -5.8261 7.8136 0.0000 19 Li :fxxz 0.0012 0.0023 -0.0144 0.0877 0.0782 0.1848 0.0140 20 Li :fyyz 0.0012 0.0023 -0.0144 0.0877 0.0782 0.1848 -0.0140 22 Li :fxxz 0.0018 -0.0021 -0.0400 0.2082 0.2178 0.4332 -0.0410 23 Li :fyyz 0.0018 -0.0021 -0.0400 0.2082 0.2178 0.4332 0.0410 24 Li :fzzz 0.0016 -0.0008 -0.0249 0.1593 0.1551 0.4119 0.0000 25 Li :g500 0.0003 0.0003 -0.0074 0.0014 0.0125 -0.0602 0.1399 26 Li :g500 0.0007 0.0007 -0.0148 0.0027 0.0250 -0.1203 -0.0000 27 Li :g500 -0.0001 0.0011 0.0010 -0.0520 -0.0103 -0.0283 0.1404 28 Li :g500 0.0003 0.0003 -0.0074 0.0014 0.0125 -0.0602 -0.1399 29 Li :g500 -0.0001 0.0011 0.0010 -0.0520 -0.0103 -0.0283 -0.1404 30 Li :g500 -0.0009 0.0019 0.0113 -0.0677 -0.0382 0.0053 -0.0000 31 H :s 0.0368 0.8440 -0.1196 -0.0911 -0.1117 0.1512 0.0000 32 H :s -0.0029 -0.0323 0.0140 -0.0402 -0.0422 -0.0663 -0.0000 33 H :s 0.0255 -0.1665 -0.2608 1.5486 1.5692 3.0668 0.0000 34 H :s -0.0095 -0.0047 -0.3461 0.9545 1.2988 -1.9410 -0.0000 35 H :pz -0.0005 0.0027 0.0093 -0.0071 -0.0215 0.0803 0.0000 36 H :pz -0.0042 -0.0224 -0.0329 0.0248 0.0805 -0.3136 -0.0000 37 H :pz -0.0117 -0.0068 0.0836 -0.4097 -0.4305 -0.6573 -0.0000 41 H :dxx -0.0000 0.0016 0.0012 -0.0117 -0.0100 -0.0286 -0.0012 42 H :dyy -0.0000 0.0016 0.0012 -0.0117 -0.0100 -0.0286 0.0012 43 H :dzz 0.0012 0.0064 -0.0019 0.0112 0.0090 0.0251 0.0000 44 H :fxxz 0.0002 0.0017 0.0032 -0.0028 -0.0080 0.0291 0.0000 45 H :fyyz 0.0002 0.0017 0.0032 -0.0028 -0.0080 0.0291 -0.0000 46 H :fzzz 0.0000 0.0010 0.0036 -0.0034 -0.0089 0.0282 0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0688 0.0033 0.1696 0.0891 -0.0154 2 Li :s 0.2878 0.0447 0.2015 0.3399 -0.2143 3 Li :s 57.2049 19.5242 39.1270 -50.5617 39.0484 4 Li :s -97.4676 -17.1552 -68.1179 90.7948 -63.6219 5 Li :s 6.4289 0.7096 2.9179 -4.6472 3.0324 6 Li :pz -0.0307 -0.1065 0.0954 0.0107 0.0035 7 Li :pz 1.0931 6.0201 -11.1807 -3.0382 3.4206 8 Li :pz 0.1364 4.9019 1.8238 1.7229 0.9668 9 Li :pz -0.1115 -1.3081 -0.0327 -0.2556 -0.2725 10 Li :dxx 0.0350 -0.1651 0.1717 0.0997 0.5000 11 Li :dyy 0.0350 -0.1651 0.1717 0.0997 0.5000 12 Li :dzz -0.0437 0.5862 -2.4389 -1.5564 -0.2085 13 Li :dxx -0.3563 -0.0246 1.7905 0.0725 -2.8816 14 Li :dyy -0.3563 -0.0246 1.7905 0.0725 -2.8816 15 Li :dzz 0.9184 -0.9331 4.8637 5.1060 2.4946 16 Li :dxx 11.5072 1.8555 8.7754 -10.9230 8.3780 17 Li :dyy 11.5072 1.8555 8.7754 -10.9230 8.3780 18 Li :dzz 10.5900 3.6684 11.0213 -10.7189 7.1398 19 Li :fxxz -0.0729 -0.1948 0.7556 0.2011 -0.1673 20 Li :fyyz -0.0729 -0.1948 0.7556 0.2011 -0.1673 21 Li :fzzz 0.0136 -0.0445 -0.0984 -0.0646 0.0114 22 Li :fxxz -0.2171 -0.5462 1.8487 0.5888 -0.4191 23 Li :fyyz -0.2171 -0.5462 1.8487 0.5888 -0.4191 24 Li :fzzz -0.2011 -0.2883 1.9141 0.5783 -0.4472 25 Li :g500 0.0349 -0.0354 0.0165 0.0241 0.1948 26 Li :g500 0.0698 -0.0709 0.0329 0.0482 0.3896 27 Li :g500 -0.0093 0.0616 -0.3695 -0.3901 0.0211 28 Li :g500 0.0349 -0.0354 0.0165 0.0241 0.1948 29 Li :g500 -0.0093 0.0616 -0.3695 -0.3901 0.0211 30 Li :g500 -0.0304 0.1343 -0.5075 -0.4558 -0.1478 31 H :s 0.0055 -0.3037 -0.2049 0.2312 0.2353 32 H :s 0.0297 0.1446 -0.2677 -0.1158 0.0374 33 H :s -1.4390 -3.7553 13.6908 4.4248 -2.8632 34 H :s 1.3537 -8.6359 -18.3104 -8.6564 0.0865 35 H :pz -0.0250 0.1066 0.2438 0.0032 -0.0683 36 H :pz 0.0939 -0.3857 -0.9570 -0.0244 0.2776 37 H :pz 0.2835 1.2228 -2.7843 -0.8905 0.6709 40 H :dzz 0.0010 0.0014 -0.0108 0.0001 0.0037 41 H :dxx 0.0107 0.0254 -0.1006 -0.0241 0.0216 42 H :dyy 0.0107 0.0254 -0.1006 -0.0241 0.0216 43 H :dzz -0.0052 -0.0325 0.0593 0.0005 -0.0239 44 H :fxxz -0.0091 0.0387 0.0912 0.0039 -0.0240 45 H :fyyz -0.0091 0.0387 0.0912 0.0039 -0.0240 46 H :fzzz -0.0084 0.0415 0.0857 -0.0002 -0.0247 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0172 -0.0675 0.0247 -0.1017 -0.0132 -0.0396 0.0000 2 Li :px 0.1688 0.2737 -0.0004 -1.5842 -0.0233 -0.3516 -0.0000 3 Li :px -0.5133 -2.1448 0.3021 2.8148 0.1253 -0.0706 -0.0000 4 Li :px 1.2549 1.3110 -0.1197 -0.9675 -0.0355 0.0244 0.0000 5 Li :dxz -0.0847 0.0999 0.8064 -0.0587 1.5512 1.0050 0.0000 6 Li :dxz 0.3579 -0.4778 -3.6470 0.4775 -7.0424 -4.9824 -0.0000 7 Li :dxz -0.1773 0.3294 1.7745 -0.0627 1.5142 0.9964 0.0000 8 Li :fxxx -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 0.0824 9 Li :fxyy -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 -0.2473 10 Li :fxzz -0.0135 -0.0355 0.0241 0.1070 -0.1063 0.1609 -0.0000 11 Li :fxxx 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 -0.2633 12 Li :fxyy 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 0.7900 13 Li :fxzz 0.0277 0.0606 -0.0851 -0.2405 0.5603 -0.7053 0.0000 14 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 0.0067 15 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 -0.0201 16 Li :g500 -0.0291 0.0333 0.2729 -0.0249 0.5654 0.3244 0.0000 17 H :px -0.0062 -0.0054 0.0509 0.0320 -0.1650 0.3283 0.0000 18 H :px 0.0254 0.0129 -0.1782 -0.1305 0.6152 -1.2548 -0.0000 19 H :px 0.0083 0.0179 0.1012 -0.0396 -0.4773 0.7829 0.0000 21 H :dxz -0.0021 -0.0048 -0.0001 0.0183 -0.0320 0.0271 0.0000 22 H :fxxx -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 -0.0005 23 H :fxyy -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 0.0016 24 H :fxzz -0.0027 -0.0021 0.0193 0.0135 -0.0582 0.1221 0.0000 Orbital 8 9 10 1 Li :px 0.3309 0.0378 -0.0367 2 Li :px -0.0353 -0.1465 -2.4079 3 Li :px 2.3524 0.0650 -0.0195 4 Li :px -0.6349 -0.0136 0.0027 5 Li :dxz -0.0290 3.0383 -0.8055 6 Li :dxz 0.1178 -11.6101 0.9864 7 Li :dxz 0.0116 1.4532 -0.1251 8 Li :fxxx 0.1573 0.0124 0.0047 9 Li :fxyy 0.1573 0.0124 0.0047 10 Li :fxzz 0.2379 -0.0901 -0.0651 11 Li :fxxx -0.4872 -0.0028 0.2908 12 Li :fxyy -0.4872 -0.0028 0.2908 13 Li :fxzz -0.5335 -0.0252 -0.4044 14 Li :g500 -0.0272 1.0530 -0.3160 15 Li :g500 -0.0272 1.0530 -0.3160 16 Li :g500 -0.0025 1.0847 -0.2261 17 H :px 0.0798 0.1808 1.1573 18 H :px -0.2848 -0.6255 -4.3154 19 H :px -0.0460 0.3991 3.9008 20 H :dxz -0.0066 0.0018 0.0117 21 H :dxz 0.0296 -0.0403 -0.0644 22 H :fxxx 0.0289 0.0647 0.4255 23 H :fxyy 0.0289 0.0647 0.4255 24 H :fxzz 0.0321 0.0709 0.4282 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0172 -0.0675 0.0247 -0.1017 -0.0132 -0.0396 0.0000 2 Li :py 0.1688 0.2737 -0.0004 -1.5842 -0.0233 -0.3516 0.0000 3 Li :py -0.5133 -2.1448 0.3021 2.8148 0.1253 -0.0706 -0.0000 4 Li :py 1.2549 1.3110 -0.1197 -0.9675 -0.0355 0.0244 0.0000 5 Li :dyz -0.0847 0.0999 0.8064 -0.0587 1.5512 1.0050 0.0000 6 Li :dyz 0.3579 -0.4778 -3.6470 0.4775 -7.0424 -4.9824 -0.0000 7 Li :dyz -0.1773 0.3294 1.7745 -0.0627 1.5142 0.9964 0.0000 8 Li :fxxy -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 -0.2473 9 Li :fyyy -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 0.0824 10 Li :fyzz -0.0135 -0.0355 0.0241 0.1070 -0.1063 0.1609 -0.0000 11 Li :fxxy 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 0.7900 12 Li :fyyy 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 -0.2633 13 Li :fyzz 0.0277 0.0606 -0.0851 -0.2405 0.5603 -0.7053 0.0000 14 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 -0.0201 15 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 0.0067 16 Li :g500 -0.0291 0.0333 0.2729 -0.0249 0.5654 0.3244 0.0000 17 H :py -0.0062 -0.0054 0.0509 0.0320 -0.1650 0.3283 -0.0000 18 H :py 0.0254 0.0129 -0.1782 -0.1305 0.6152 -1.2548 0.0000 19 H :py 0.0083 0.0179 0.1012 -0.0396 -0.4773 0.7829 -0.0000 21 H :dyz -0.0021 -0.0048 -0.0001 0.0183 -0.0320 0.0271 0.0000 22 H :fxxy -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 0.0016 23 H :fyyy -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 -0.0005 24 H :fyzz -0.0027 -0.0021 0.0193 0.0135 -0.0582 0.1221 0.0000 Orbital 8 9 10 1 Li :py 0.3309 0.0378 -0.0367 2 Li :py -0.0353 -0.1465 -2.4079 3 Li :py 2.3524 0.0650 -0.0195 4 Li :py -0.6349 -0.0136 0.0027 5 Li :dyz -0.0290 3.0383 -0.8055 6 Li :dyz 0.1178 -11.6101 0.9864 7 Li :dyz 0.0116 1.4532 -0.1251 8 Li :fxxy 0.1573 0.0124 0.0047 9 Li :fyyy 0.1573 0.0124 0.0047 10 Li :fyzz 0.2379 -0.0901 -0.0651 11 Li :fxxy -0.4872 -0.0028 0.2908 12 Li :fyyy -0.4872 -0.0028 0.2908 13 Li :fyzz -0.5335 -0.0252 -0.4044 14 Li :g500 -0.0272 1.0530 -0.3160 15 Li :g500 -0.0272 1.0530 -0.3160 16 Li :g500 -0.0025 1.0847 -0.2261 17 H :py 0.0798 0.1808 1.1573 18 H :py -0.2848 -0.6255 -4.3154 19 H :py -0.0460 0.3991 3.9008 20 H :dyz -0.0066 0.0018 0.0117 21 H :dyz 0.0296 -0.0403 -0.0644 22 H :fxxy 0.0289 0.0647 0.4255 23 H :fyyy 0.0289 0.0647 0.4255 24 H :fyzz 0.0321 0.0709 0.4282 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8198 -1.6718 -0.8685 3.0839 -0.0160 0.0000 0.2696 2 Li :dxy 3.6783 7.7377 4.0309 -11.4947 0.2371 -0.0000 -0.8735 3 Li :dxy -1.8204 -1.6362 -0.7831 1.4367 -0.0303 0.0000 0.0918 4 Li :fxyz -0.0279 0.1789 -0.3933 -0.1417 -0.1055 -0.0000 1.6404 5 Li :fxyz 0.0819 -0.6195 1.1402 0.0811 0.1529 0.0000 -1.0258 6 Li :g500 -0.2798 -0.5857 -0.2962 1.0739 -0.1369 0.2887 0.0680 7 Li :g500 -0.2798 -0.5857 -0.2962 1.0739 -0.1369 -0.2887 0.0680 8 Li :g500 -0.2808 -0.5676 -0.3434 1.0827 0.6767 0.0000 0.1936 9 H :dxy -0.0006 0.0013 -0.0041 0.0018 0.0278 0.0000 0.0163 10 H :dxy 0.0024 -0.0120 0.0380 -0.0017 -0.1909 0.0000 -0.1083 11 H :fxyz -0.0000 0.0050 -0.0080 -0.0037 0.0130 -0.0000 0.0203 Orbital 8 9 10 1 Li :dxy -0.8174 0.4374 0.1177 2 Li :dxy 9.8929 -0.3676 0.6361 3 Li :dxy -0.9545 0.0277 -0.0548 4 Li :fxyz -0.0079 0.8109 0.2645 5 Li :fxyz -0.0037 -0.2348 -0.1663 6 Li :g500 -1.0926 -0.0122 -0.0827 7 Li :g500 -1.0926 -0.0122 -0.0827 8 Li :g500 -1.1008 0.3959 -0.0497 9 H :dxy -0.0031 0.1629 -0.0779 10 H :dxy 0.0243 -1.5223 -0.1088 11 H :fxyz 0.0068 -0.0029 1.0218 Total CPU time used in SIRIUS : 1.43 seconds Total wall time used in SIRIUS : 0.43 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare106 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4186 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 : -7.9760143635214966 Iter. 1: Coupled cluster CC2 energy : -7.9760118540570168 Iter. 2: Coupled cluster CC2 energy : -7.9760730866022129 Iter. 3: Coupled cluster CC2 energy : -7.9760753559778781 Iter. 4: Coupled cluster CC2 energy : -7.9760742228671333 Iter. 5: Coupled cluster CC2 energy : -7.9760744355635076 Iter. 6: Coupled cluster CC2 energy : -7.9760744896583660 Iter. 7: Coupled cluster CC2 energy : -7.9760744809626445 CC2 energy converged to within 0.10D-07 is -7.976074480963 Final 2-norm of the CC vector function: 1.68044521D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9459082797 Total MP2 energy: -7.9760143635 Total CC2 energy: -7.9760744810 +--------------------------------------------+ ! 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 0.1575271139 4.2865308211 2 0.2421625700 6.5895787323 3 0.2595382054 7.0623938246 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.818547367015858 @@ 1 2 -7.733911911009239 @@ 1 3 -7.716536275552450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3018 % Double Excitation Contribution : 3.6982 % ||T1||/||T2|| : 5.1029 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 | | 0.826922 | | 1 1 | 3 1 | 3 | | 0.478351 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064674 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.088593 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060188 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.062761 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.045116 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.039765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196267 Printed all double excitations greater than 0.038462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7867 % Double Excitation Contribution : 4.2133 % ||T1||/||T2|| : 4.7681 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 | | 0.196790 | | 1 1 | 2 1 | 2 | | 0.902587 | | 1 1 | 6 1 | 6 | | -0.211971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081456 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.058320 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.047564 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.076047 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.086271 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.061107 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.044953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195741 Printed all double excitations greater than 0.041053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0592 % Double Excitation Contribution : 3.9408 % ||T1||/||T2|| : 4.9371 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 | | -0.483786 | | 1 1 | 2 1 | 2 | | 0.263637 | | 1 1 | 3 1 | 3 | | 0.766060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.049887 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.047012 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.040982 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.040553 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.061267 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.053567 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.062697 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.071596 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.045971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.196020 Printed all double excitations greater than 0.039703 -------------------------- 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 0.1394006445 3.7932844976 2 0.2259346150 6.1479936160 3 0.2548420490 6.9346049090 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.836673836425068 @@ 1 2 -7.750139865929646 @@ 1 3 -7.721232431932745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5046 % Double Excitation Contribution (+/-): 0.0000 % / 0.4954 % ||T1||/||T2|| : 14.1719 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 | | 0.784557 | | 1 1 | 3 1 | 3 | | 0.513164 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.017280 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025867 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.024276 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021481 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.018480 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.015103 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.017158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2687 % Double Excitation Contribution (+/-): 0.0000 % / 0.7313 % ||T1||/||T2|| : 11.6511 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 | | 0.855142 | | 1 1 | 4 1 | 4 | | -0.275070 | | 1 1 | 6 1 | 6 | | -0.215266 | | 1 1 | 7 1 | 7 | | 0.286760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035248 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025965 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026907 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.031513 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.027722 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.021632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8862 % Double Excitation Contribution (+/-): 0.0000 % / 1.1138 % ||T1||/||T2|| : 9.4223 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 | | -0.584883 | | 1 1 | 3 1 | 3 | | 0.724229 | | 1 1 | 6 1 | 6 | | 0.248605 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.053516 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.030264 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034457 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.022150 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025118 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.027566 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.025276 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021108 ******************************************************************************* -------------------------- 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 0.1938107582 5.2738590053 2 0.2723792516 7.4118164651 3 0.3193021066 8.6886523011 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.782263722767969 @@ 2 2 -7.703695229398464 @@ 2 3 -7.656772374384757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6472 % Double Excitation Contribution : 4.3528 % ||T1||/||T2|| : 4.6876 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 | | 0.752697 | | 2 1 | 2 1 | 2 | | -0.569895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065006 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.043571 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.054111 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064833 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.061455 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047421 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048463 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.042022 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.046529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6239 % Double Excitation Contribution : 4.3761 % ||T1||/||T2|| : 4.6746 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 | | 0.612324 | | 2 1 | 2 1 | 2 | | 0.710912 | | 2 1 | 4 1 | 4 | | 0.259224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056845 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.051374 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.056293 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060503 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.045016 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.054346 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.053571 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055075 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.057049 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195575 Printed all double excitations greater than 0.041838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9460 % Double Excitation Contribution : 4.0540 % ||T1||/||T2|| : 4.8649 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 | | 0.948211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060874 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.055767 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.053364 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.072577 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.086575 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.061192 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.051139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195904 Printed all double excitations greater than 0.040269 ******************************************************************************* -------------------------- 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 0.1726426654 4.6978458989 2 0.2643062674 7.1921393926 3 0.3090934659 8.4108610573 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.803431815574447 @@ 2 2 -7.711768213515359 @@ 2 3 -7.666981015066114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4700 % Double Excitation Contribution (+/-): 0.0000 % / 0.5300 % ||T1||/||T2|| : 13.6990 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 | | 0.647670 | | 2 1 | 2 1 | 2 | | -0.623415 | | 2 1 | 3 1 | 3 | | 0.314599 | | 2 1 | 4 1 | 4 | | -0.252656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019566 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015270 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.017353 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021046 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.023270 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018091 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.015121 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9597 % Double Excitation Contribution (+/-): 0.0000 % / 1.0403 % ||T1||/||T2|| : 9.7535 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 | | 0.747657 | | 2 1 | 2 1 | 2 | | 0.544564 | | 2 1 | 3 1 | 3 | | -0.207979 | | 2 1 | 4 1 | 4 | | 0.271165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032933 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024678 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029727 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034138 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037330 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028088 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.020654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1643 % Double Excitation Contribution (+/-): 0.0000 % / 0.8357 % ||T1||/||T2|| : 10.8931 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 | | 0.407033 | | 2 1 | 3 1 | 3 | | 0.883124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019527 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020504 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031021 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.019367 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.026771 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.029164 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029648 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.026393 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.018320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018283 ******************************************************************************* -------------------------- 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 0.1938107582 5.2738590053 2 0.2723792516 7.4118164651 3 0.3193021066 8.6886523011 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.782263722767968 @@ 3 2 -7.703695229398466 @@ 3 3 -7.656772374384748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6472 % Double Excitation Contribution : 4.3528 % ||T1||/||T2|| : 4.6876 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 | | 0.752697 | | 3 1 | 2 1 | 2 | | -0.569895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065006 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.043571 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.054111 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064833 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.061455 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047421 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048463 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.042022 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.046529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6239 % Double Excitation Contribution : 4.3761 % ||T1||/||T2|| : 4.6746 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 | | 0.612324 | | 3 1 | 2 1 | 2 | | 0.710912 | | 3 1 | 4 1 | 4 | | 0.259224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056845 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.051374 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.056293 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060503 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.045016 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.054346 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.053571 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055075 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.057049 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195575 Printed all double excitations greater than 0.041838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9460 % Double Excitation Contribution : 4.0540 % ||T1||/||T2|| : 4.8649 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 | | 0.948211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060874 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.055767 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.053364 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.072577 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.086575 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.061192 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.051139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195904 Printed all double excitations greater than 0.040269 ******************************************************************************* -------------------------- 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 0.1726426654 4.6978458989 2 0.2643062674 7.1921393926 3 0.3090934659 8.4108610573 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.803431815574447 @@ 3 2 -7.711768213515362 @@ 3 3 -7.666981015066107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4700 % Double Excitation Contribution (+/-): 0.0000 % / 0.5300 % ||T1||/||T2|| : 13.6990 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 | | 0.647670 | | 3 1 | 2 1 | 2 | | -0.623415 | | 3 1 | 3 1 | 3 | | 0.314599 | | 3 1 | 4 1 | 4 | | -0.252656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019566 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015270 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.017353 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021046 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.023270 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018091 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.015121 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9597 % Double Excitation Contribution (+/-): 0.0000 % / 1.0403 % ||T1||/||T2|| : 9.7535 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 | | 0.747657 | | 3 1 | 2 1 | 2 | | 0.544564 | | 3 1 | 3 1 | 3 | | -0.207979 | | 3 1 | 4 1 | 4 | | 0.271165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032933 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024678 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029727 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034138 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037330 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028088 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.020654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1643 % Double Excitation Contribution (+/-): 0.0000 % / 0.8357 % ||T1||/||T2|| : 10.8931 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 | | 0.407033 | | 3 1 | 3 1 | 3 | | 0.883124 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019527 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020504 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031021 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.019367 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.026771 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.029164 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029648 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.026393 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.018320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018283 ******************************************************************************* -------------------------- 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. 36 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3164662168 8.6114838151 2 0.5766368054 15.6910856606 3 0.5990830003 16.3018776957 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.659608264153677 @@ 4 2 -7.399437675589071 @@ 4 3 -7.376991480628527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6531 % Double Excitation Contribution : 4.3469 % ||T1||/||T2|| : 4.6909 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 | | 0.967204 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.076726 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.053916 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.065057 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.081787 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.076934 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.061038 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.043701 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.045476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1937 % Double Excitation Contribution : 4.8063 % ||T1||/||T2|| : 4.4504 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 | | 0.790729 | | 4 1 | 3 1 | 3 | | 0.546828 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.044572 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.057825 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.052436 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.058563 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.056567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195135 Printed all double excitations greater than 0.043846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7680 % Double Excitation Contribution : 4.2320 % ||T1||/||T2|| : 4.7570 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 | | -0.563345 | | 4 1 | 3 1 | 3 | | 0.796222 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.041617 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.046888 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.042450 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.042957 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.046065 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.054009 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.059086 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.045177 | | 4 1 1 1 | 1 10 1 1 | 1 10 | 676 | -0.041181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041144 ******************************************************************************* -------------------------- 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 0.3172999331 8.6341703906 2 0.5761606693 15.6781293387 3 0.5980555848 16.2739202977 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.658774547819460 @@ 4 2 -7.399913811672576 @@ 4 3 -7.378018896133956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1224 % Double Excitation Contribution (+/-): 0.0000 % / 0.8776 % ||T1||/||T2|| : 10.6275 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 | | 0.983534 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.034203 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.025137 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.029905 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.035593 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.038347 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.029414 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.022121 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.022525 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.019672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2282 % Double Excitation Contribution (+/-): 0.0000 % / 0.7718 % ||T1||/||T2|| : 11.3385 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 | | 0.737044 | | 4 1 | 3 1 | 3 | | 0.646808 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.024333 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.021134 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.025534 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.024775 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.019266 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.018442 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.019154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2079 % Double Excitation Contribution (+/-): 0.0000 % / 0.7921 % ||T1||/||T2|| : 11.1913 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 | | -0.656931 | | 4 1 | 3 1 | 3 | | 0.744524 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.023714 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.020719 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024688 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024410 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018810 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.021865 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.019487 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.022016 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.023665 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.019650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017800 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 : -7.9760744809626445 Iter. 1: Coupled cluster CCSD energy : -7.9809130615661870 Iter. 2: Coupled cluster CCSD energy : -7.9835410848995041 Iter. 3: Coupled cluster CCSD energy : -7.9836039880345924 Iter. 4: Coupled cluster CCSD energy : -7.9836332341426832 Iter. 5: Coupled cluster CCSD energy : -7.9836403222449865 Iter. 6: Coupled cluster CCSD energy : -7.9836399612567641 Iter. 7: Coupled cluster CCSD energy : -7.9836401657293576 Iter. 8: Coupled cluster CCSD energy : -7.9836411768332374 Iter. 9: Coupled cluster CCSD energy : -7.9836411302863270 Iter. 10: Coupled cluster CCSD energy : -7.9836411080712075 Iter. 11: Coupled cluster CCSD energy : -7.9836411067572666 CCSD energy converged to within 0.10D-07 is -7.983641106757 Final 2-norm of the CC vector function: 1.14338569D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9459082797 Total RSTAR energy: -7.9760744810 Total CCSD energy: -7.9836411068 +--------------------------------------------+ ! 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 0.1485732948 4.0428850078 2 0.2347889959 6.3889335761 3 0.2536311224 6.9016539197 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.835067811968982 @@ 1 2 -7.748852110841901 @@ 1 3 -7.730009984338341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4991 % Double Excitation Contribution : 8.5009 % ||T1||/||T2|| : 3.2808 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 | | 0.800571 | | 1 1 | 3 1 | 3 | | 0.473545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.119229 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085184 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101673 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066029 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070566 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.062776 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063356 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5344 % Double Excitation Contribution : 8.4656 % ||T1||/||T2|| : 3.2882 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 | | 0.888024 | | 1 1 | 6 1 | 6 | | -0.210444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097558 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.061688 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.072964 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099470 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123719 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089166 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061792 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081151 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.061209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.191347 Printed all double excitations greater than 0.058191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4485 % Double Excitation Contribution : 7.5515 % ||T1||/||T2|| : 3.4989 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 | | -0.498432 | | 1 1 | 2 1 | 2 | | 0.220163 | | 1 1 | 3 1 | 3 | | 0.745306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.069122 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.068611 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.078520 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.106080 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.064962 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.063708 | | 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.061929 | | 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | -0.057014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.192300 Printed all double excitations greater than 0.054960 -------------------------- 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 0.1360093794 3.7010034801 2 0.2211555046 6.0179474071 3 0.2496670977 6.7937873213 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.847631727315980 @@ 1 2 -7.762485602108406 @@ 1 3 -7.733974009014687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7880 % Double Excitation Contribution (+/-): 0.0000 % / 1.2120 % ||T1||/||T2|| : 9.0283 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 | | 0.790223 | | 1 1 | 3 1 | 3 | | 0.512091 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023409 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034873 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038326 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033015 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028325 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.027962 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.030115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3496 % Double Excitation Contribution (+/-): 0.0000 % / 1.6504 % ||T1||/||T2|| : 7.7195 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 | | 0.864686 | | 1 1 | 4 1 | 4 | | -0.269122 | | 1 1 | 6 1 | 6 | | -0.217045 | | 1 1 | 7 1 | 7 | | 0.278793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044595 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039761 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034861 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046748 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038246 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029936 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037640 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026934 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.029271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9330 % Double Excitation Contribution (+/-): 0.0000 % / 2.0670 % ||T1||/||T2|| : 6.8833 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 | | -0.579915 | | 1 1 | 3 1 | 3 | | 0.725541 | | 1 1 | 6 1 | 6 | | 0.244368 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062731 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034078 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.047741 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.029665 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029450 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034189 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.035827 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197922 Printed all double excitations greater than 0.028754 ******************************************************************************* -------------------------- 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 0.1850765351 5.0361887039 2 0.2659436577 7.2366950468 3 0.3107058609 8.4547365583 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.798564571692940 @@ 2 2 -7.717697449097389 @@ 2 3 -7.672935245817352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0670 % Double Excitation Contribution : 8.9330 % ||T1||/||T2|| : 3.1929 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 | | 0.722815 | | 2 1 | 2 1 | 2 | | -0.565192 | | 2 1 | 3 1 | 3 | | 0.201180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.190858 Printed all double excitations greater than 0.059776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7294 % Double Excitation Contribution : 8.2706 % ||T1||/||T2|| : 3.3303 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 | | 0.616876 | | 2 1 | 2 1 | 2 | | 0.679818 | | 2 1 | 4 1 | 4 | | 0.256124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.191551 Printed all double excitations greater than 0.057517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4732 % Double Excitation Contribution : 8.5268 % ||T1||/||T2|| : 3.2753 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 | | 0.920949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191283 Printed all double excitations greater than 0.058401 ******************************************************************************* -------------------------- 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 0.1672157206 4.5501712202 2 0.2590070868 7.0479413518 3 0.3016822462 8.2091915104 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.816425386119815 @@ 2 2 -7.724634019966560 @@ 2 3 -7.681958860567596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4552 % Double Excitation Contribution (+/-): 0.0000 % / 1.5448 % ||T1||/||T2|| : 7.9833 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 | | 0.651163 | | 2 1 | 2 1 | 2 | | -0.620765 | | 2 1 | 3 1 | 3 | | 0.306115 | | 2 1 | 4 1 | 4 | | -0.245800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9815 % Double Excitation Contribution (+/-): 0.0000 % / 2.0185 % ||T1||/||T2|| : 6.9671 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 | | 0.735606 | | 2 1 | 2 1 | 2 | | 0.554523 | | 2 1 | 4 1 | 4 | | 0.276049 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0090 % Double Excitation Contribution (+/-): 0.0000 % / 1.9910 % ||T1||/||T2|| : 7.0162 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 | | 0.382029 | | 2 1 | 3 1 | 3 | | 0.887334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028220 ******************************************************************************* -------------------------- 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 0.1850765351 5.0361887039 2 0.2659436577 7.2366950468 3 0.3107058609 8.4547365583 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.798564571692942 @@ 3 2 -7.717697449097384 @@ 3 3 -7.672935245817360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0670 % Double Excitation Contribution : 8.9330 % ||T1||/||T2|| : 3.1929 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 | | 0.722815 | | 3 1 | 2 1 | 2 | | -0.565192 | | 3 1 | 3 1 | 3 | | 0.201180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.190858 Printed all double excitations greater than 0.059776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7294 % Double Excitation Contribution : 8.2706 % ||T1||/||T2|| : 3.3303 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 | | 0.616876 | | 3 1 | 2 1 | 2 | | 0.679818 | | 3 1 | 4 1 | 4 | | 0.256124 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.191551 Printed all double excitations greater than 0.057517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4732 % Double Excitation Contribution : 8.5268 % ||T1||/||T2|| : 3.2753 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 | | 0.920949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191283 Printed all double excitations greater than 0.058401 ******************************************************************************* -------------------------- 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 0.1672157206 4.5501712202 2 0.2590070868 7.0479413518 3 0.3016822462 8.2091915104 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.816425386119815 @@ 3 2 -7.724634019966558 @@ 3 3 -7.681958860567600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4552 % Double Excitation Contribution (+/-): 0.0000 % / 1.5448 % ||T1||/||T2|| : 7.9833 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 | | 0.651163 | | 3 1 | 2 1 | 2 | | -0.620765 | | 3 1 | 3 1 | 3 | | 0.306115 | | 3 1 | 4 1 | 4 | | -0.245800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9815 % Double Excitation Contribution (+/-): 0.0000 % / 2.0185 % ||T1||/||T2|| : 6.9671 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 | | 0.735606 | | 3 1 | 2 1 | 2 | | 0.554523 | | 3 1 | 4 1 | 4 | | 0.276049 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0090 % Double Excitation Contribution (+/-): 0.0000 % / 1.9910 % ||T1||/||T2|| : 7.0162 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 | | 0.382029 | | 3 1 | 3 1 | 3 | | 0.887334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028220 ******************************************************************************* -------------------------- 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 0.3090195872 8.4088507166 2 0.5564317323 15.1412776538 3 0.5860478383 15.9471728932 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.674621519524251 @@ 4 2 -7.427209374472944 @@ 4 3 -7.397593268463478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5088 % Double Excitation Contribution : 8.4912 % ||T1||/||T2|| : 3.2828 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 | | 0.945348 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093043 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.063718 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.088191 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.098526 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118377 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.087351 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073875 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.081820 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.071632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191320 Printed all double excitations greater than 0.058279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7349 % Double Excitation Contribution : 31.2651 % ||T1||/||T2|| : 1.4827 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 | | 0.525778 | | 4 1 | 3 1 | 3 | | 0.617719 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133601 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133601 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183569 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.142474 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.142474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8764 Printed all single excitations greater than 0.165813 Printed all double excitations greater than 0.111830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3413 % Double Excitation Contribution : 15.6587 % ||T1||/||T2|| : 2.3208 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 | | -0.789707 | | 4 1 | 3 1 | 3 | | 0.464532 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079629 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.079629 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.079931 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.083155 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083155 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.085007 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.080628 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.087854 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.098767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.183675 Printed all double excitations greater than 0.079142 ******************************************************************************* -------------------------- 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 0.3088771058 8.4049735994 2 0.5677841584 15.4501928812 3 0.5888493598 16.0234061702 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.674764000964686 @@ 4 2 -7.415856948405227 @@ 4 3 -7.394791746997365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8899 % Double Excitation Contribution (+/-): 0.0000 % / 2.1101 % ||T1||/||T2|| : 6.8110 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 | | 0.977078 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047389 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.032463 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.045096 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049800 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060836 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044775 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038150 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041976 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029980 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.037053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9921 % Double Excitation Contribution (+/-): 0.0000 % / 2.0079 % ||T1||/||T2|| : 6.9860 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 | | 0.742104 | | 4 1 | 3 1 | 3 | | 0.630910 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035669 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033733 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037393 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043018 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031036 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029922 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028539 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029336 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029126 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029738 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8784 % Double Excitation Contribution (+/-): 0.0000 % / 2.1216 % ||T1||/||T2|| : 6.7922 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 | | -0.639932 | | 4 1 | 3 1 | 3 | | 0.750152 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031365 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.029743 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033484 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038803 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034936 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033073 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.035672 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044592 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033059 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197867 Printed all double excitations greater than 0.029131 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 : -7.9836411067572666 Iter. 1: Coupled cluster CC3 energy : -7.9836411134935368 CC3 energy converged to within 0.10D-07 is -7.983641113494 Final 2-norm of the CC vector function: 3.30626392D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9459082797 Total RSTAR energy: -7.9836411068 Total CC3 energy: -7.9836411135 +--------------------------------------------+ ! 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= 0.253631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1485733037 4.0428852502 2 0.2347889919 6.3889334671 3 0.2536311273 6.9016540533 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.835067809798574 @@ 1 2 -7.748852121583323 @@ 1 3 -7.730009986166700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4991 % Double Excitation Contribution : 8.5009 % ||T1||/||T2|| : 3.2808 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 | | 0.800571 | | 1 1 | 3 1 | 3 | | 0.473545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.119229 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085184 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101673 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066029 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070566 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.062776 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063356 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5344 % Double Excitation Contribution : 8.4656 % ||T1||/||T2|| : 3.2882 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 | | 0.888024 | | 1 1 | 6 1 | 6 | | -0.210444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097558 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.061688 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.072964 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099470 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123719 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089166 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061792 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081151 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.061209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.191347 Printed all double excitations greater than 0.058191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4485 % Double Excitation Contribution : 7.5515 % ||T1||/||T2|| : 3.4989 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 | | -0.498432 | | 1 1 | 2 1 | 2 | | 0.220163 | | 1 1 | 3 1 | 3 | | 0.745306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.069122 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.068611 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.078520 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.106080 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.064962 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.063708 | | 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.061929 | | 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | -0.057014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.192300 Printed all double excitations greater than 0.054960 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= 0.253631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148573 4.042885 2 0.234789 6.388933 3 0.253631 6.901654 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 -7.730009986166557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4991 % Double Excitation Contribution : 8.5009 % ||T1||/||T2|| : 3.2808 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 | | 0.800571 | | 1 1 | 3 1 | 3 | | 0.473545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.119229 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085184 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101673 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066029 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070566 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.062776 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063356 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5344 % Double Excitation Contribution : 8.4656 % ||T1||/||T2|| : 3.2882 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 | | 0.888024 | | 1 1 | 6 1 | 6 | | -0.210444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097558 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.061688 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.072964 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099470 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123719 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089166 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061792 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081151 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.061209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.191347 Printed all double excitations greater than 0.058191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4485 % Double Excitation Contribution : 7.5515 % ||T1||/||T2|| : 3.4989 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 | | -0.498432 | | 1 1 | 2 1 | 2 | | 0.220163 | | 1 1 | 3 1 | 3 | | 0.745306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.069122 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.068611 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.078520 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.106080 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.064962 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.063708 | | 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.061929 | | 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | -0.057014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.192300 Printed all double excitations greater than 0.054960 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= 0.234789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148573 4.042885 2 0.234789 6.388933 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 -7.748852121583151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4991 % Double Excitation Contribution : 8.5009 % ||T1||/||T2|| : 3.2808 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 | | 0.800571 | | 1 1 | 3 1 | 3 | | 0.473545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.119229 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085184 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101673 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066029 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070566 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.062776 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063356 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5344 % Double Excitation Contribution : 8.4656 % ||T1||/||T2|| : 3.2882 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 | | 0.888024 | | 1 1 | 6 1 | 6 | | -0.210444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097558 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.061688 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.072964 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099470 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123719 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089166 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061792 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081151 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.061209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.191347 Printed all double excitations greater than 0.058191 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148573 4.042885 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 -7.835067809798549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4991 % Double Excitation Contribution : 8.5009 % ||T1||/||T2|| : 3.2808 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 | | 0.800571 | | 1 1 | 3 1 | 3 | | 0.473545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.119229 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085184 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101673 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066029 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070566 | | 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.062776 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063356 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058313 -------------------------- 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= 0.249667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1360093722 3.7010032839 2 0.2211555128 6.0179476297 3 0.2496670985 6.7937873417 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.847631741265022 @@ 1 2 -7.762485600664649 @@ 1 3 -7.733974015001224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7880 % Double Excitation Contribution (+/-): 0.0000 % / 1.2120 % ||T1||/||T2|| : 9.0283 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 | | 0.790223 | | 1 1 | 3 1 | 3 | | 0.512091 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023409 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034873 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038326 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033015 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028325 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.027962 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.030115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3496 % Double Excitation Contribution (+/-): 0.0000 % / 1.6504 % ||T1||/||T2|| : 7.7195 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 | | 0.864686 | | 1 1 | 4 1 | 4 | | -0.269122 | | 1 1 | 6 1 | 6 | | -0.217045 | | 1 1 | 7 1 | 7 | | 0.278793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044595 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039761 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034861 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046748 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038246 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029936 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037640 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026934 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.029271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9330 % Double Excitation Contribution (+/-): 0.0000 % / 2.0670 % ||T1||/||T2|| : 6.8833 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 | | -0.579915 | | 1 1 | 3 1 | 3 | | 0.725541 | | 1 1 | 6 1 | 6 | | 0.244368 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062731 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034078 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.047741 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.029665 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029450 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034189 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.035827 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197922 Printed all double excitations greater than 0.028754 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= 0.249667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136009 3.701003 2 0.221156 6.017948 3 0.249667 6.793787 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 -7.733974015001215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7880 % Double Excitation Contribution (+/-): 0.0000 % / 1.2120 % ||T1||/||T2|| : 9.0283 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 | | 0.790223 | | 1 1 | 3 1 | 3 | | 0.512091 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023409 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034873 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038326 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033015 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028325 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.027962 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.030115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3496 % Double Excitation Contribution (+/-): 0.0000 % / 1.6504 % ||T1||/||T2|| : 7.7195 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 | | 0.864686 | | 1 1 | 4 1 | 4 | | -0.269122 | | 1 1 | 6 1 | 6 | | -0.217045 | | 1 1 | 7 1 | 7 | | 0.278793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044595 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039761 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034861 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046748 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038246 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029936 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037640 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026934 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.029271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9330 % Double Excitation Contribution (+/-): 0.0000 % / 2.0670 % ||T1||/||T2|| : 6.8833 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 | | -0.579915 | | 1 1 | 3 1 | 3 | | 0.725541 | | 1 1 | 6 1 | 6 | | 0.244368 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062731 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034078 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.047741 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.029665 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029450 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034189 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.035827 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197922 Printed all double excitations greater than 0.028754 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= 0.221156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136009 3.701003 2 0.221156 6.017948 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 -7.762485600664593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7880 % Double Excitation Contribution (+/-): 0.0000 % / 1.2120 % ||T1||/||T2|| : 9.0283 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 | | 0.790223 | | 1 1 | 3 1 | 3 | | 0.512091 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023409 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034873 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038326 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033015 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028325 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.027962 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.030115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3496 % Double Excitation Contribution (+/-): 0.0000 % / 1.6504 % ||T1||/||T2|| : 7.7195 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 | | 0.864686 | | 1 1 | 4 1 | 4 | | -0.269122 | | 1 1 | 6 1 | 6 | | -0.217045 | | 1 1 | 7 1 | 7 | | 0.278793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044595 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039761 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034861 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046748 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038246 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029936 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037640 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026934 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.029271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025694 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136009 3.701003 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 -7.847631741265022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7880 % Double Excitation Contribution (+/-): 0.0000 % / 1.2120 % ||T1||/||T2|| : 9.0283 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 | | 0.790223 | | 1 1 | 3 1 | 3 | | 0.512091 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023409 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034873 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038326 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033015 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028325 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.027962 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.030115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022018 ******************************************************************************* -------------------------- 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= 0.310706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1850765358 5.0361887226 2 0.2659436581 7.2366950590 3 0.3107058606 8.4547365490 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.798564577739993 @@ 2 2 -7.717697455384052 @@ 2 3 -7.672935252897208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0670 % Double Excitation Contribution : 8.9330 % ||T1||/||T2|| : 3.1929 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 | | 0.722815 | | 2 1 | 2 1 | 2 | | -0.565192 | | 2 1 | 3 1 | 3 | | 0.201180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.190858 Printed all double excitations greater than 0.059776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7294 % Double Excitation Contribution : 8.2706 % ||T1||/||T2|| : 3.3303 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 | | 0.616876 | | 2 1 | 2 1 | 2 | | 0.679818 | | 2 1 | 4 1 | 4 | | 0.256124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.191551 Printed all double excitations greater than 0.057517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4732 % Double Excitation Contribution : 8.5268 % ||T1||/||T2|| : 3.2753 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 | | 0.920949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191283 Printed all double excitations greater than 0.058401 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= 0.310706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185077 5.036189 2 0.265944 7.236695 3 0.310706 8.454737 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 -7.672935252897206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0670 % Double Excitation Contribution : 8.9330 % ||T1||/||T2|| : 3.1929 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 | | 0.722815 | | 2 1 | 2 1 | 2 | | -0.565192 | | 2 1 | 3 1 | 3 | | 0.201180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.190858 Printed all double excitations greater than 0.059776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7294 % Double Excitation Contribution : 8.2706 % ||T1||/||T2|| : 3.3303 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 | | 0.616876 | | 2 1 | 2 1 | 2 | | 0.679818 | | 2 1 | 4 1 | 4 | | 0.256124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.191551 Printed all double excitations greater than 0.057517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4732 % Double Excitation Contribution : 8.5268 % ||T1||/||T2|| : 3.2753 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 | | 0.920949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191283 Printed all double excitations greater than 0.058401 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= 0.265944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185077 5.036189 2 0.265944 7.236695 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 -7.717697455384052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0670 % Double Excitation Contribution : 8.9330 % ||T1||/||T2|| : 3.1929 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 | | 0.722815 | | 2 1 | 2 1 | 2 | | -0.565192 | | 2 1 | 3 1 | 3 | | 0.201180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.190858 Printed all double excitations greater than 0.059776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7294 % Double Excitation Contribution : 8.2706 % ||T1||/||T2|| : 3.3303 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 | | 0.616876 | | 2 1 | 2 1 | 2 | | 0.679818 | | 2 1 | 4 1 | 4 | | 0.256124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.191551 Printed all double excitations greater than 0.057517 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185077 5.036189 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 -7.798564577739993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0670 % Double Excitation Contribution : 8.9330 % ||T1||/||T2|| : 3.1929 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 | | 0.722815 | | 2 1 | 2 1 | 2 | | -0.565192 | | 2 1 | 3 1 | 3 | | 0.201180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 | | 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.190858 Printed all double excitations greater than 0.059776 ******************************************************************************* -------------------------- 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= 0.301682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1672157225 4.5501712699 2 0.2590070880 7.0479413846 3 0.3016822487 8.2091915795 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.816425391028839 @@ 2 2 -7.724634025495749 @@ 2 3 -7.681958864764095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4552 % Double Excitation Contribution (+/-): 0.0000 % / 1.5448 % ||T1||/||T2|| : 7.9833 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 | | 0.651163 | | 2 1 | 2 1 | 2 | | -0.620765 | | 2 1 | 3 1 | 3 | | 0.306115 | | 2 1 | 4 1 | 4 | | -0.245800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9815 % Double Excitation Contribution (+/-): 0.0000 % / 2.0185 % ||T1||/||T2|| : 6.9671 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 | | 0.735606 | | 2 1 | 2 1 | 2 | | 0.554523 | | 2 1 | 4 1 | 4 | | 0.276049 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0090 % Double Excitation Contribution (+/-): 0.0000 % / 1.9910 % ||T1||/||T2|| : 7.0162 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 | | 0.382029 | | 2 1 | 3 1 | 3 | | 0.887334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028220 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= 0.301682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167216 4.550171 2 0.259007 7.047941 3 0.301682 8.209192 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 -7.681958864764095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4552 % Double Excitation Contribution (+/-): 0.0000 % / 1.5448 % ||T1||/||T2|| : 7.9833 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 | | 0.651163 | | 2 1 | 2 1 | 2 | | -0.620765 | | 2 1 | 3 1 | 3 | | 0.306115 | | 2 1 | 4 1 | 4 | | -0.245800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9815 % Double Excitation Contribution (+/-): 0.0000 % / 2.0185 % ||T1||/||T2|| : 6.9671 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 | | 0.735606 | | 2 1 | 2 1 | 2 | | 0.554523 | | 2 1 | 4 1 | 4 | | 0.276049 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0090 % Double Excitation Contribution (+/-): 0.0000 % / 1.9910 % ||T1||/||T2|| : 7.0162 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 | | 0.382029 | | 2 1 | 3 1 | 3 | | 0.887334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028220 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= 0.259007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167216 4.550171 2 0.259007 7.047941 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 -7.724634025495748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4552 % Double Excitation Contribution (+/-): 0.0000 % / 1.5448 % ||T1||/||T2|| : 7.9833 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 | | 0.651163 | | 2 1 | 2 1 | 2 | | -0.620765 | | 2 1 | 3 1 | 3 | | 0.306115 | | 2 1 | 4 1 | 4 | | -0.245800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9815 % Double Excitation Contribution (+/-): 0.0000 % / 2.0185 % ||T1||/||T2|| : 6.9671 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 | | 0.735606 | | 2 1 | 2 1 | 2 | | 0.554523 | | 2 1 | 4 1 | 4 | | 0.276049 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028415 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167216 4.550171 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 -7.816425391028839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4552 % Double Excitation Contribution (+/-): 0.0000 % / 1.5448 % ||T1||/||T2|| : 7.9833 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 | | 0.651163 | | 2 1 | 2 1 | 2 | | -0.620765 | | 2 1 | 3 1 | 3 | | 0.306115 | | 2 1 | 4 1 | 4 | | -0.245800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024858 ******************************************************************************* -------------------------- 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= 0.310706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1850765358 5.0361887226 2 0.2659436581 7.2366950590 3 0.3107058606 8.4547365490 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.798564577739994 @@ 3 2 -7.717697455384052 @@ 3 3 -7.672935252897229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0670 % Double Excitation Contribution : 8.9330 % ||T1||/||T2|| : 3.1929 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 | | 0.722815 | | 3 1 | 2 1 | 2 | | -0.565192 | | 3 1 | 3 1 | 3 | | 0.201180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.190858 Printed all double excitations greater than 0.059776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7294 % Double Excitation Contribution : 8.2706 % ||T1||/||T2|| : 3.3303 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 | | 0.616876 | | 3 1 | 2 1 | 2 | | 0.679818 | | 3 1 | 4 1 | 4 | | 0.256124 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.191551 Printed all double excitations greater than 0.057517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4732 % Double Excitation Contribution : 8.5268 % ||T1||/||T2|| : 3.2753 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 | | 0.920949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191283 Printed all double excitations greater than 0.058401 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= 0.310706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185077 5.036189 2 0.265944 7.236695 3 0.310706 8.454737 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 -7.672935252897229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0670 % Double Excitation Contribution : 8.9330 % ||T1||/||T2|| : 3.1929 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 | | 0.722815 | | 3 1 | 2 1 | 2 | | -0.565192 | | 3 1 | 3 1 | 3 | | 0.201180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.190858 Printed all double excitations greater than 0.059776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7294 % Double Excitation Contribution : 8.2706 % ||T1||/||T2|| : 3.3303 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 | | 0.616876 | | 3 1 | 2 1 | 2 | | 0.679818 | | 3 1 | 4 1 | 4 | | 0.256124 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.191551 Printed all double excitations greater than 0.057517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4732 % Double Excitation Contribution : 8.5268 % ||T1||/||T2|| : 3.2753 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 | | 0.920949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191283 Printed all double excitations greater than 0.058401 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= 0.265944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185077 5.036189 2 0.265944 7.236695 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 -7.717697455384051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0670 % Double Excitation Contribution : 8.9330 % ||T1||/||T2|| : 3.1929 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 | | 0.722815 | | 3 1 | 2 1 | 2 | | -0.565192 | | 3 1 | 3 1 | 3 | | 0.201180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.190858 Printed all double excitations greater than 0.059776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7294 % Double Excitation Contribution : 8.2706 % ||T1||/||T2|| : 3.3303 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 | | 0.616876 | | 3 1 | 2 1 | 2 | | 0.679818 | | 3 1 | 4 1 | 4 | | 0.256124 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.191551 Printed all double excitations greater than 0.057517 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185077 5.036189 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 -7.798564577739993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0670 % Double Excitation Contribution : 8.9330 % ||T1||/||T2|| : 3.1929 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 | | 0.722815 | | 3 1 | 2 1 | 2 | | -0.565192 | | 3 1 | 3 1 | 3 | | 0.201180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 | | 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.190858 Printed all double excitations greater than 0.059776 ******************************************************************************* -------------------------- 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= 0.301682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1672157225 4.5501712699 2 0.2590070880 7.0479413846 3 0.3016822487 8.2091915795 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.816425391028839 @@ 3 2 -7.724634025495748 @@ 3 3 -7.681958864764112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4552 % Double Excitation Contribution (+/-): 0.0000 % / 1.5448 % ||T1||/||T2|| : 7.9833 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 | | 0.651163 | | 3 1 | 2 1 | 2 | | -0.620765 | | 3 1 | 3 1 | 3 | | 0.306115 | | 3 1 | 4 1 | 4 | | -0.245800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9815 % Double Excitation Contribution (+/-): 0.0000 % / 2.0185 % ||T1||/||T2|| : 6.9671 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 | | 0.735606 | | 3 1 | 2 1 | 2 | | 0.554523 | | 3 1 | 4 1 | 4 | | 0.276049 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0090 % Double Excitation Contribution (+/-): 0.0000 % / 1.9910 % ||T1||/||T2|| : 7.0162 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 | | 0.382029 | | 3 1 | 3 1 | 3 | | 0.887334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028220 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= 0.301682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167216 4.550171 2 0.259007 7.047941 3 0.301682 8.209192 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 -7.681958864764112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4552 % Double Excitation Contribution (+/-): 0.0000 % / 1.5448 % ||T1||/||T2|| : 7.9833 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 | | 0.651163 | | 3 1 | 2 1 | 2 | | -0.620765 | | 3 1 | 3 1 | 3 | | 0.306115 | | 3 1 | 4 1 | 4 | | -0.245800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9815 % Double Excitation Contribution (+/-): 0.0000 % / 2.0185 % ||T1||/||T2|| : 6.9671 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 | | 0.735606 | | 3 1 | 2 1 | 2 | | 0.554523 | | 3 1 | 4 1 | 4 | | 0.276049 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0090 % Double Excitation Contribution (+/-): 0.0000 % / 1.9910 % ||T1||/||T2|| : 7.0162 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 | | 0.382029 | | 3 1 | 3 1 | 3 | | 0.887334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028220 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= 0.259007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167216 4.550171 2 0.259007 7.047941 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 -7.724634025495748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4552 % Double Excitation Contribution (+/-): 0.0000 % / 1.5448 % ||T1||/||T2|| : 7.9833 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 | | 0.651163 | | 3 1 | 2 1 | 2 | | -0.620765 | | 3 1 | 3 1 | 3 | | 0.306115 | | 3 1 | 4 1 | 4 | | -0.245800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9815 % Double Excitation Contribution (+/-): 0.0000 % / 2.0185 % ||T1||/||T2|| : 6.9671 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 | | 0.735606 | | 3 1 | 2 1 | 2 | | 0.554523 | | 3 1 | 4 1 | 4 | | 0.276049 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028415 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167216 4.550171 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 -7.816425391028839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4552 % Double Excitation Contribution (+/-): 0.0000 % / 1.5448 % ||T1||/||T2|| : 7.9833 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 | | 0.651163 | | 3 1 | 2 1 | 2 | | -0.620765 | | 3 1 | 3 1 | 3 | | 0.306115 | | 3 1 | 4 1 | 4 | | -0.245800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024858 ******************************************************************************* -------------------------- 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= 0.586048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3090195875 8.4088507238 2 0.5564317346 15.1412777167 3 0.5860478392 15.9471729188 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.674621525997101 @@ 4 2 -7.427209378898888 @@ 4 3 -7.397593274259008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5088 % Double Excitation Contribution : 8.4912 % ||T1||/||T2|| : 3.2828 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 | | 0.945348 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093043 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.063718 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.088191 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.098526 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118377 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.087351 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073875 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.081820 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.071632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191320 Printed all double excitations greater than 0.058279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7349 % Double Excitation Contribution : 31.2651 % ||T1||/||T2|| : 1.4827 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 | | 0.525778 | | 4 1 | 3 1 | 3 | | 0.617719 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133601 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133601 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183569 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.142474 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.142474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8764 Printed all single excitations greater than 0.165813 Printed all double excitations greater than 0.111830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3413 % Double Excitation Contribution : 15.6587 % ||T1||/||T2|| : 2.3208 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 | | -0.789707 | | 4 1 | 3 1 | 3 | | 0.464533 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079629 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.079629 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.079931 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.083155 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083155 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.085007 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.080628 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.087854 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.098767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.183675 Printed all double excitations greater than 0.079142 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= 0.586048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309020 8.408851 2 0.556432 15.141278 3 0.586048 15.947173 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 -7.397593274259007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5088 % Double Excitation Contribution : 8.4912 % ||T1||/||T2|| : 3.2828 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 | | 0.945348 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093043 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.063718 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.088191 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.098526 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118377 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.087351 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073875 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.081820 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.071632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191320 Printed all double excitations greater than 0.058279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7349 % Double Excitation Contribution : 31.2651 % ||T1||/||T2|| : 1.4827 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 | | 0.525778 | | 4 1 | 3 1 | 3 | | 0.617719 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133601 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133601 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183569 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.142474 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.142474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8764 Printed all single excitations greater than 0.165813 Printed all double excitations greater than 0.111830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3413 % Double Excitation Contribution : 15.6587 % ||T1||/||T2|| : 2.3208 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 | | -0.789707 | | 4 1 | 3 1 | 3 | | 0.464533 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079629 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.079629 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.079931 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.083155 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083155 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.085007 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.080628 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.087854 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.098767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.183675 Printed all double excitations greater than 0.079142 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= 0.556432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309020 8.408851 2 0.556432 15.141278 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 -7.427209378898888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5088 % Double Excitation Contribution : 8.4912 % ||T1||/||T2|| : 3.2828 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 | | 0.945348 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093043 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.063718 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.088191 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.098526 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118377 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.087351 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073875 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.081820 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.071632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191320 Printed all double excitations greater than 0.058279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7349 % Double Excitation Contribution : 31.2651 % ||T1||/||T2|| : 1.4827 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 | | 0.525778 | | 4 1 | 3 1 | 3 | | 0.617719 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133601 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133601 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183569 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.142474 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.142474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8764 Printed all single excitations greater than 0.165813 Printed all double excitations greater than 0.111830 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309020 8.408851 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 -7.674621525997101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5088 % Double Excitation Contribution : 8.4912 % ||T1||/||T2|| : 3.2828 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 | | 0.945348 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093043 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.063718 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.088191 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.098526 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118377 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.087351 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073875 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.081820 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.071632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191320 Printed all double excitations greater than 0.058279 ******************************************************************************* -------------------------- 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= 0.588849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3088771074 8.4049736431 2 0.5677841606 15.4501929430 3 0.5888493622 16.0234062358 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.674764006094834 @@ 4 2 -7.415856952873586 @@ 4 3 -7.394791751324001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8899 % Double Excitation Contribution (+/-): 0.0000 % / 2.1101 % ||T1||/||T2|| : 6.8110 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 | | 0.977078 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047389 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.032463 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.045096 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049800 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060836 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044775 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038150 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041976 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029980 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.037053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9921 % Double Excitation Contribution (+/-): 0.0000 % / 2.0079 % ||T1||/||T2|| : 6.9860 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 | | 0.742104 | | 4 1 | 3 1 | 3 | | 0.630910 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035669 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033733 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037393 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043018 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031036 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029922 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028539 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029336 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029126 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029738 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8784 % Double Excitation Contribution (+/-): 0.0000 % / 2.1216 % ||T1||/||T2|| : 6.7922 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 | | -0.639932 | | 4 1 | 3 1 | 3 | | 0.750152 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031365 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.029743 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033484 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038803 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034936 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033073 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.035672 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044592 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033059 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197867 Printed all double excitations greater than 0.029131 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= 0.588849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308877 8.404974 2 0.567784 15.450193 3 0.588849 16.023406 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 -7.394791751324001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8899 % Double Excitation Contribution (+/-): 0.0000 % / 2.1101 % ||T1||/||T2|| : 6.8110 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 | | 0.977078 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047389 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.032463 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.045096 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049800 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060836 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044775 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038150 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041976 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029980 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.037053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9921 % Double Excitation Contribution (+/-): 0.0000 % / 2.0079 % ||T1||/||T2|| : 6.9860 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 | | 0.742104 | | 4 1 | 3 1 | 3 | | 0.630910 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035669 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033733 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037393 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043018 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031036 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029922 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028539 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029336 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029126 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029738 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8784 % Double Excitation Contribution (+/-): 0.0000 % / 2.1216 % ||T1||/||T2|| : 6.7922 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 | | -0.639932 | | 4 1 | 3 1 | 3 | | 0.750152 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031365 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.029743 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033484 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038803 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034936 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033073 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.035672 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044592 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033059 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197867 Printed all double excitations greater than 0.029131 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= 0.567784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308877 8.404974 2 0.567784 15.450193 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 -7.415856952873590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8899 % Double Excitation Contribution (+/-): 0.0000 % / 2.1101 % ||T1||/||T2|| : 6.8110 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 | | 0.977078 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047389 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.032463 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.045096 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049800 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060836 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044775 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038150 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041976 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029980 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.037053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9921 % Double Excitation Contribution (+/-): 0.0000 % / 2.0079 % ||T1||/||T2|| : 6.9860 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 | | 0.742104 | | 4 1 | 3 1 | 3 | | 0.630910 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035669 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033733 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037393 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043018 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031036 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029922 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028539 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029336 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029126 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029738 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028340 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308877 8.404974 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 -7.674764006094834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8899 % Double Excitation Contribution (+/-): 0.0000 % / 2.1101 % ||T1||/||T2|| : 6.8110 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 | | 0.977078 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047389 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.032463 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.045096 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049800 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060836 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044775 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038150 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041976 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029980 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.037053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029053 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9459082797 Total MP2 energy: -7.9760143635 Total CC2 energy: -7.9760744810 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1575271 | 4.28653 | 34573.205 | 96.30 | | ^1A1 | 2 | 0.2421626 | 6.58958 | 53148.540 | 95.79 | | ^1A1 | 3 | 0.2595382 | 7.06239 | 56962.051 | 96.06 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1394006 | 3.79328 | 30594.905 | 99.50 | | ^3A1 | 2 | 0.2259346 | 6.14799 | 49586.916 | 99.27 | | ^3A1 | 3 | 0.2548420 | 6.93460 | 55931.364 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1938108 | 5.27386 | 42536.544 | 95.65 | | ^1B1 | 2 | 0.2723793 | 7.41182 | 59780.335 | 95.62 | | ^1B1 | 3 | 0.3193021 | 8.68865 | 70078.711 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1726427 | 4.69785 | 37890.685 | 99.47 | | ^3B1 | 2 | 0.2643063 | 7.19214 | 58008.520 | 98.96 | | ^3B1 | 3 | 0.3090935 | 8.41086 | 67838.174 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1938108 | 5.27386 | 42536.544 | 95.65 | | ^1B2 | 2 | 0.2723793 | 7.41182 | 59780.335 | 95.62 | | ^1B2 | 3 | 0.3193021 | 8.68865 | 70078.711 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1726427 | 4.69785 | 37890.685 | 99.47 | | ^3B2 | 2 | 0.2643063 | 7.19214 | 58008.520 | 98.96 | | ^3B2 | 3 | 0.3090935 | 8.41086 | 67838.174 | 99.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3164662 | 8.61148 | 69456.306 | 95.65 | | ^1A2 | 2 | 0.5766368 | 15.69109 | 126557.149 | 95.19 | | ^1A2 | 3 | 0.5990830 | 16.30188 | 131483.519 | 95.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3172999 | 8.63417 | 69639.285 | 99.12 | | ^3A2 | 2 | 0.5761607 | 15.67813 | 126452.649 | 99.23 | | ^3A2 | 3 | 0.5980556 | 16.27392 | 131258.028 | 99.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8185473670 2 ^1A1 -7.7339119110 3 ^1A1 -7.7165362756 1 ^3A1 -7.8366738364 2 ^3A1 -7.7501398659 3 ^3A1 -7.7212324319 1 ^1B1 -7.7822637228 2 ^1B1 -7.7036952294 3 ^1B1 -7.6567723744 1 ^3B1 -7.8034318156 2 ^3B1 -7.7117682135 3 ^3B1 -7.6669810151 1 ^1B2 -7.7822637228 2 ^1B2 -7.7036952294 3 ^1B2 -7.6567723744 1 ^3B2 -7.8034318156 2 ^3B2 -7.7117682135 3 ^3B2 -7.6669810151 1 ^1A2 -7.6596082642 2 ^1A2 -7.3994376756 3 ^1A2 -7.3769914806 1 ^3A2 -7.6587745478 2 ^3A2 -7.3999138117 3 ^3A2 -7.3780188961 Total SCF energy: -7.9459082797 Total RSTAR energy: -7.9760744810 Total CCSD energy: -7.9836411068 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1485733 | 4.04289 | 32608.069 | 91.50 | | ^1A1 | 2 | 0.2347890 | 6.38893 | 51530.228 | 91.53 | | ^1A1 | 3 | 0.2536311 | 6.90165 | 55665.597 | 92.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1360094 | 3.70100 | 29850.608 | 98.79 | | ^3A1 | 2 | 0.2211555 | 6.01795 | 48538.022 | 98.35 | | ^3A1 | 3 | 0.2496671 | 6.79379 | 54795.594 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1850765 | 5.03619 | 40619.604 | 91.07 | | ^1B1 | 2 | 0.2659437 | 7.23670 | 58367.886 | 91.73 | | ^1B1 | 3 | 0.3107059 | 8.45474 | 68192.054 | 91.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1672157 | 4.55017 | 36699.608 | 98.46 | | ^3B1 | 2 | 0.2590071 | 7.04794 | 56845.484 | 97.98 | | ^3B1 | 3 | 0.3016822 | 8.20919 | 66211.599 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1850765 | 5.03619 | 40619.604 | 91.07 | | ^1B2 | 2 | 0.2659437 | 7.23670 | 58367.886 | 91.73 | | ^1B2 | 3 | 0.3107059 | 8.45474 | 68192.054 | 91.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1672157 | 4.55017 | 36699.608 | 98.46 | | ^3B2 | 2 | 0.2590071 | 7.04794 | 56845.484 | 97.98 | | ^3B2 | 3 | 0.3016822 | 8.20919 | 66211.599 | 98.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3090196 | 8.40885 | 67821.959 | 91.51 | | ^1A2 | 2 | 0.5564317 | 15.14128 | 122122.648 | 68.73 | | ^1A2 | 3 | 0.5860478 | 15.94717 | 128622.632 | 84.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3088771 | 8.40497 | 67790.688 | 97.89 | | ^3A2 | 2 | 0.5677842 | 15.45019 | 124614.218 | 97.99 | | ^3A2 | 3 | 0.5888494 | 16.02341 | 129237.495 | 97.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8350678120 2 ^1A1 -7.7488521108 3 ^1A1 -7.7300099843 1 ^3A1 -7.8476317273 2 ^3A1 -7.7624856021 3 ^3A1 -7.7339740090 1 ^1B1 -7.7985645717 2 ^1B1 -7.7176974491 3 ^1B1 -7.6729352458 1 ^3B1 -7.8164253861 2 ^3B1 -7.7246340200 3 ^3B1 -7.6819588606 1 ^1B2 -7.7985645717 2 ^1B2 -7.7176974491 3 ^1B2 -7.6729352458 1 ^3B2 -7.8164253861 2 ^3B2 -7.7246340200 3 ^3B2 -7.6819588606 1 ^1A2 -7.6746215195 2 ^1A2 -7.4272093745 3 ^1A2 -7.3975932685 1 ^3A2 -7.6747640010 2 ^3A2 -7.4158569484 3 ^3A2 -7.3947917470 Total SCF energy: -7.9459082797 Total RSTAR energy: -7.9836411068 Total CC3 energy: -7.9836411135 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1485733 | 4.04289 | 32608.071 | 91.50 | | ^1A1 | 2 | 0.2347890 | 6.38893 | 51530.227 | 91.53 | | ^1A1 | 3 | 0.2536311 | 6.90165 | 55665.598 | 92.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1360094 | 3.70100 | 29850.607 | 98.79 | | ^3A1 | 2 | 0.2211555 | 6.01795 | 48538.024 | 98.35 | | ^3A1 | 3 | 0.2496671 | 6.79379 | 54795.594 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1850765 | 5.03619 | 40619.604 | 91.07 | | ^1B1 | 2 | 0.2659437 | 7.23670 | 58367.886 | 91.73 | | ^1B1 | 3 | 0.3107059 | 8.45474 | 68192.054 | 91.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1672157 | 4.55017 | 36699.609 | 98.46 | | ^3B1 | 2 | 0.2590071 | 7.04794 | 56845.485 | 97.98 | | ^3B1 | 3 | 0.3016822 | 8.20919 | 66211.600 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1850765 | 5.03619 | 40619.604 | 91.07 | | ^1B2 | 2 | 0.2659437 | 7.23670 | 58367.886 | 91.73 | | ^1B2 | 3 | 0.3107059 | 8.45474 | 68192.054 | 91.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1672157 | 4.55017 | 36699.609 | 98.46 | | ^3B2 | 2 | 0.2590071 | 7.04794 | 56845.485 | 97.98 | | ^3B2 | 3 | 0.3016822 | 8.20919 | 66211.600 | 98.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3090196 | 8.40885 | 67821.959 | 91.51 | | ^1A2 | 2 | 0.5564317 | 15.14128 | 122122.649 | 68.73 | | ^1A2 | 3 | 0.5860478 | 15.94717 | 128622.632 | 84.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3088771 | 8.40497 | 67790.689 | 97.89 | | ^3A2 | 2 | 0.5677842 | 15.45019 | 124614.218 | 97.99 | | ^3A2 | 3 | 0.5888494 | 16.02341 | 129237.496 | 97.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8350678098 2 ^1A1 -7.7488521216 3 ^1A1 -7.7300099862 1 ^3A1 -7.8476317413 2 ^3A1 -7.7624856007 3 ^3A1 -7.7339740150 1 ^1B1 -7.7985645777 2 ^1B1 -7.7176974554 3 ^1B1 -7.6729352529 1 ^3B1 -7.8164253910 2 ^3B1 -7.7246340255 3 ^3B1 -7.6819588648 1 ^1B2 -7.7985645777 2 ^1B2 -7.7176974554 3 ^1B2 -7.6729352529 1 ^3B2 -7.8164253910 2 ^3B2 -7.7246340255 3 ^3B2 -7.6819588648 1 ^1A2 -7.6746215260 2 ^1A2 -7.4272093789 3 ^1A2 -7.3975932743 1 ^3A2 -7.6747640061 2 ^3A2 -7.4158569529 3 ^3A2 -7.3947917513 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 868.449 229.195 Date and time (Linux) : Sat Jan 18 07:30:45 2020 Host name : nazare106 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 minutes 33 seconds Total wall time used in DALTON: 3 minutes 50 seconds Date and time (Linux) : Sat Jan 18 07:30:45 2020 Host name : nazare106