************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:48:38 2019 Host name : nazare040.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-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 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.51363560 Isotope 1 5 : 0.00000000 0.00000000 -0.88636440 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8863644034 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5136355966 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.825626 0.000000 1.000000 0.000000 IC 3.825626 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 132103.61 MHz ( 4.406502 cm-1) @ Nuclear repulsion energy : 32.142857142857 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.19089835 0.48521518 1.61850363 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.56 seconds Total CPU time used in HERMIT: 0.60 seconds Total wall time used in HERMIT: 0.15 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: 6 2 2 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 -26.391464 -7.826196 -1.788232 -0.746174 -0.325980 -0.107055 Huckel EWMO eigenvalues for symmetry : 2 -0.838697 -0.201203 Huckel EWMO eigenvalues for symmetry : 3 -0.838697 -0.201203 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:48:38 2019 Host name : nazare040.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ 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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 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 14 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 0.19 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -122.324171355 4.76D+00 -1.22D+02 5 1 1 0 Virial theorem: -V/T = 1.970073 @ MULPOP B -0.06; F 0.06; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.007033407 1.43D+00 -6.83D-01 5 1 1 0 Virial theorem: -V/T = 1.938727 @ MULPOP B -0.59; F 0.59; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.061385141 3.08D-01 -5.44D-02 5 1 1 0 Virial theorem: -V/T = 1.957542 @ MULPOP B -0.71; F 0.71; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -123.066707242 8.01D-02 -5.32D-03 5 1 1 0 Virial theorem: -V/T = 1.954649 @ MULPOP B -0.67; F 0.67; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -123.067253934 1.75D-02 -5.47D-04 5 1 1 0 Virial theorem: -V/T = 1.955143 @ MULPOP B -0.69; F 0.69; ----------------------------------------------------------------------------- @ 6 -123.067307501 3.64D-03 -5.36D-05 5 1 1 0 Virial theorem: -V/T = 1.955089 @ MULPOP B -0.70; F 0.70; ----------------------------------------------------------------------------- @ 7 -123.067309800 6.05D-04 -2.30D-06 5 1 1 0 Virial theorem: -V/T = 1.955110 @ MULPOP B -0.70; F 0.70; ----------------------------------------------------------------------------- @ 8 -123.067309853 7.51D-05 -5.23D-08 5 1 1 0 Virial theorem: -V/T = 1.955106 @ MULPOP B -0.70; F 0.70; ----------------------------------------------------------------------------- @ 9 -123.067309853 8.58D-06 -7.24D-10 5 1 1 0 Virial theorem: -V/T = 1.955106 @ MULPOP B -0.70; F 0.70; ----------------------------------------------------------------------------- @ 10 -123.067309853 9.34D-07 -7.13D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.067309853359 9.34D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.47022911 -7.69153062 -1.94807737 -0.99824899 -0.35033446 0.14707982 0.24466645 0.54629700 0.54688311 0.75881496 0.93907989 0.96273613 1.64238552 1.73897309 2.01332763 2.04418125 2.39796698 2.62382633 3.05581498 3.28509751 3.74224541 4.85000084 5.74840365 6.74315262 7.43946311 2 B1 -1.04171944 0.14631407 0.42320190 0.69051686 0.91234548 1.24675471 1.93290535 2.12057162 2.38621427 2.72255462 3.46748154 5.99436379 7.24665314 7.90451777 9.01420366 10.70444806 3 B2 -1.04171944 0.14631407 0.42320190 0.69051686 0.91234548 1.24675471 1.93290535 2.12057162 2.38621427 2.72255462 3.46748154 5.99436379 7.24665314 7.90451777 9.01420366 10.70444806 4 A2 0.54629700 1.73897309 2.04418125 3.05581498 7.43946311 9.15148978 E(LUMO) : 0.14631407 au (symmetry 2) - E(HOMO) : -0.35033446 au (symmetry 1) ------------------------------------------ gap : 0.49664853 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.347 0.070 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.067309853359 @ Nuclear repulsion: 32.142857142857 @ Electronic energy: -155.210166996217 @ Final gradient norm: 0.000000934476 Date and time (Linux) : Wed Oct 9 17:48:38 2019 Host name : nazare040.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0018 0.9891 -0.0769 0.0382 0.0064 0.0273 -0.1035 2 B :s 0.0059 0.0105 0.6236 -0.5605 0.6814 0.0100 -0.0866 3 B :s 0.0005 0.0218 -0.0340 0.0254 -0.0471 -0.7656 0.5517 4 B :s -0.0031 -0.0078 -0.2362 0.2429 0.3310 2.8723 -3.3471 5 B :pz -0.0009 0.0915 0.6810 -0.7957 -0.6616 0.2699 -0.3250 6 B :pz 0.0042 -0.0619 -0.2741 0.3217 0.1890 -0.6606 -0.7927 7 B :pz 0.0003 -0.0310 -0.2423 0.2892 0.1138 0.9565 1.1696 8 B :dxx 0.0001 -0.0019 -0.0130 0.0076 0.0040 -0.0695 0.1257 9 B :dyy 0.0001 -0.0019 -0.0130 0.0076 0.0040 -0.0695 0.1257 10 B :dzz -0.0003 0.0094 0.0417 -0.0446 -0.0242 -0.0837 0.0784 11 B :dxx 0.0003 0.0000 -0.0217 0.0180 -0.0051 -0.4870 0.6487 12 B :dyy 0.0003 0.0000 -0.0217 0.0180 -0.0051 -0.4870 0.6487 13 B :dzz 0.0006 0.0006 0.0041 -0.0119 -0.0304 -0.4080 0.6901 14 B :fxxz -0.0002 0.0026 0.0125 -0.0171 -0.0055 0.0620 0.0490 15 B :fyyz -0.0002 0.0026 0.0125 -0.0171 -0.0055 0.0620 0.0490 16 B :fzzz -0.0004 0.0042 0.0196 -0.0227 -0.0102 0.0726 0.0567 17 F :s 0.9941 -0.0176 -0.0313 0.0260 0.0037 -0.0026 0.0071 18 F :s -0.0156 0.0056 0.8937 0.2629 -0.1521 -0.1560 -0.0748 19 F :s 0.0093 -0.0073 -0.0197 0.0222 0.0110 0.0478 0.0436 20 F :s -0.0075 0.0072 -0.4114 0.4496 -0.0429 -0.5075 0.1701 21 F :pz -0.0057 -0.0597 -0.2973 1.0896 0.0547 -0.1407 0.0428 22 F :pz 0.0032 0.0491 0.1295 -0.1689 -0.0424 -0.0801 -0.1193 23 F :pz 0.0033 0.0206 0.1600 -0.2220 -0.0609 -0.0979 -0.3759 26 F :dzz 0.0017 0.0050 0.0103 -0.0110 -0.0057 0.0026 -0.0001 27 F :dxx 0.0031 -0.0085 -0.0123 0.0230 0.0143 0.0209 0.0285 28 F :dyy 0.0031 -0.0085 -0.0123 0.0230 0.0143 0.0209 0.0285 29 F :dzz 0.0028 -0.0061 0.0021 0.0087 0.0011 0.0683 0.0628 32 F :fzzz -0.0001 -0.0039 -0.0108 0.0131 0.0038 0.0000 0.0023 Orbital 8 9 10 11 12 13 14 1 B :s -0.0000 0.0709 0.1039 -0.1704 -0.3075 -0.1340 0.0000 2 B :s -0.0000 0.5785 0.9065 -0.7486 -1.8052 -0.1422 0.0000 3 B :s -0.0000 -1.1275 -2.1622 0.7414 -0.2714 3.6276 0.0000 4 B :s 0.0000 1.2558 3.6402 -1.2973 -0.5469 -1.6877 -0.0000 5 B :pz -0.0000 0.2295 -0.0280 1.5222 0.8207 -0.9524 0.0000 6 B :pz -0.0000 -2.3239 -3.5277 -5.2441 -2.6319 6.6406 0.0000 7 B :pz -0.0000 0.5648 0.2428 -0.7287 0.7174 -0.2305 0.0000 8 B :dxx 0.0218 -0.0236 -0.2460 0.1743 0.0609 -0.0398 -0.2499 9 B :dyy -0.0218 -0.0236 -0.2460 0.1743 0.0609 -0.0398 0.2499 10 B :dzz 0.0000 -0.0638 -0.3379 -0.0330 0.1218 0.6433 -0.0000 11 B :dxx -0.5074 -0.6948 -0.9916 0.6746 0.5535 0.8020 0.1915 12 B :dyy 0.5074 -0.6948 -0.9916 0.6746 0.5535 0.8020 -0.1915 13 B :dzz -0.0000 0.0780 -2.2977 -0.9639 0.6944 0.8462 0.0000 14 B :fxxz -0.0244 0.1668 0.1703 0.3429 0.2051 -0.5784 -0.3663 15 B :fyyz 0.0244 0.1668 0.1703 0.3429 0.2051 -0.5784 0.3663 16 B :fzzz 0.0000 0.2343 0.1005 0.2146 0.2737 -0.6292 -0.0000 17 F :s 0.0000 0.0515 0.0387 0.1549 0.0135 -0.0786 -0.0000 18 F :s 0.0000 0.3208 0.3353 0.4932 0.3602 0.0881 -0.0000 19 F :s -0.0000 -0.0847 0.0807 0.0064 0.5304 0.4427 0.0000 20 F :s 0.0000 0.4682 3.5649 2.1364 -2.2017 -6.4473 -0.0000 21 F :pz 0.0000 -0.0896 0.2524 -0.1203 0.2008 -0.5723 -0.0000 22 F :pz -0.0000 -0.5065 -0.2361 -0.9075 -0.1134 1.5478 0.0000 23 F :pz 0.0000 -0.1484 0.2973 3.2127 -1.1031 0.9611 -0.0000 24 F :dxx -0.0066 -0.0118 0.0081 -0.0209 0.0502 0.0391 -0.0181 25 F :dyy 0.0066 -0.0118 0.0081 -0.0209 0.0502 0.0391 0.0181 26 F :dzz 0.0000 -0.0098 0.0012 0.0112 0.0442 0.0656 -0.0000 27 F :dxx -0.0093 -0.1051 0.0242 -0.0118 0.3462 0.4600 -0.1011 28 F :dyy 0.0093 -0.1051 0.0242 -0.0118 0.3462 0.4600 0.1011 29 F :dzz -0.0000 0.0607 0.0573 -0.0101 0.5370 0.0670 0.0000 30 F :fxxz 0.0031 0.0180 -0.0044 0.0426 -0.0059 -0.0408 -0.0117 31 F :fyyz -0.0031 0.0180 -0.0044 0.0426 -0.0059 -0.0408 0.0117 32 F :fzzz -0.0000 0.0124 0.0103 0.0506 -0.0106 -0.0450 0.0000 Orbital 15 1 B :s 0.2925 2 B :s 0.3444 3 B :s -3.8042 4 B :s 2.6841 5 B :pz 0.1848 6 B :pz -4.1302 7 B :pz -0.1353 8 B :dxx -0.7184 9 B :dyy -0.7184 10 B :dzz -0.6548 11 B :dxx -0.9402 12 B :dyy -0.9402 13 B :dzz -2.2524 14 B :fxxz 0.1327 15 B :fyyz 0.1327 16 B :fzzz -0.2469 17 F :s -0.0472 18 F :s -0.3027 19 F :s -0.4491 20 F :s 10.5201 21 F :pz -0.3311 22 F :pz 0.1148 23 F :pz -0.5618 24 F :dxx -0.0302 25 F :dyy -0.0302 26 F :dzz -0.0342 27 F :dxx -0.3107 28 F :dyy -0.3107 29 F :dzz -0.6065 30 F :fxxz -0.0203 31 F :fyyz -0.0203 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.6094 -0.3185 -0.3926 -0.4449 -1.8331 -2.7671 -0.0000 2 B :px 0.3162 0.7314 -1.8649 3.6055 1.0562 7.0906 0.0000 3 B :px 0.1998 -1.1200 0.9110 -0.3258 -0.1554 0.4370 0.0000 4 B :dxz -0.0616 0.0603 -0.1125 0.1423 -0.0993 0.7306 0.0000 5 B :dxz 0.0005 -0.0257 0.3357 1.8808 -1.4230 1.0870 0.0000 6 B :fxxx -0.0063 -0.0617 0.1100 -0.1876 -0.1951 -0.4463 -0.2041 7 B :fxyy -0.0063 -0.0617 0.1100 -0.1876 -0.1951 -0.4463 0.6124 8 B :fxzz -0.0201 -0.0434 0.1046 0.0005 -0.2667 -0.1230 0.0000 9 F :px -0.9457 0.2809 0.2564 -0.2978 -0.0184 0.5176 -0.0000 10 F :px 0.0861 -0.1225 0.0920 -0.5083 -0.8042 -0.2047 -0.0000 11 F :px 0.0979 0.0980 0.3651 -1.8903 3.1846 -3.3356 -0.0000 12 F :dxz 0.0216 -0.0032 0.0147 -0.0072 0.0339 -0.0145 0.0000 13 F :dxz 0.0268 0.0261 -0.0472 0.1618 0.0486 0.5338 -0.0000 14 F :fxxx -0.0043 0.0080 -0.0020 0.0259 0.0595 -0.0011 -0.0000 15 F :fxyy -0.0043 0.0080 -0.0020 0.0259 0.0595 -0.0011 0.0000 16 F :fxzz -0.0165 0.0076 0.0068 0.0142 0.0479 -0.0417 0.0000 Orbital 8 9 10 11 1 B :px 0.7232 0.3420 -0.4316 3.6192 2 B :px 0.3779 5.0490 1.4538 -0.1445 3 B :px -0.0519 -0.7980 -0.0816 -1.0880 4 B :dxz -0.4317 0.4275 -1.1350 1.4515 5 B :dxz 1.3575 0.3310 -0.2653 0.8114 6 B :fxxx -0.0304 -0.8350 -0.1410 -0.0815 7 B :fxyy -0.0304 -0.8350 -0.1410 -0.0815 8 B :fxzz 0.7892 -0.3623 -1.1091 0.4415 9 F :px 0.3638 0.3159 0.1609 -1.9684 10 F :px -0.5985 -1.2229 1.5266 1.8006 11 F :px -2.1826 -0.6246 0.4542 -2.1879 12 F :dxz 0.0151 -0.0358 0.0158 -0.0059 13 F :dxz 0.2696 0.0507 0.3781 1.4441 14 F :fxxx 0.0222 0.0603 -0.0414 -0.1898 15 F :fxyy 0.0222 0.0603 -0.0414 -0.1898 16 F :fxzz 0.0293 0.0524 -0.0249 -0.2239 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.6094 -0.3185 -0.3926 -0.4449 -1.8331 -2.7671 -0.0000 2 B :py 0.3162 0.7314 -1.8649 3.6055 1.0562 7.0906 -0.0000 3 B :py 0.1998 -1.1200 0.9110 -0.3258 -0.1554 0.4370 0.0000 4 B :dyz -0.0616 0.0603 -0.1125 0.1423 -0.0993 0.7306 -0.0000 5 B :dyz 0.0005 -0.0257 0.3357 1.8808 -1.4230 1.0870 -0.0000 6 B :fxxy -0.0063 -0.0617 0.1100 -0.1876 -0.1951 -0.4463 0.6124 7 B :fyyy -0.0063 -0.0617 0.1100 -0.1876 -0.1951 -0.4463 -0.2041 8 B :fyzz -0.0201 -0.0434 0.1046 0.0005 -0.2667 -0.1230 0.0000 9 F :py -0.9457 0.2809 0.2564 -0.2978 -0.0184 0.5176 -0.0000 10 F :py 0.0861 -0.1225 0.0920 -0.5083 -0.8042 -0.2047 0.0000 11 F :py 0.0979 0.0980 0.3651 -1.8903 3.1846 -3.3356 0.0000 12 F :dyz 0.0216 -0.0032 0.0147 -0.0072 0.0339 -0.0145 0.0000 13 F :dyz 0.0268 0.0261 -0.0472 0.1618 0.0486 0.5338 -0.0000 14 F :fxxy -0.0043 0.0080 -0.0020 0.0259 0.0595 -0.0011 0.0000 15 F :fyyy -0.0043 0.0080 -0.0020 0.0259 0.0595 -0.0011 -0.0000 16 F :fyzz -0.0165 0.0076 0.0068 0.0142 0.0479 -0.0417 -0.0000 Orbital 8 9 10 11 1 B :py 0.7232 0.3420 -0.4316 3.6192 2 B :py 0.3779 5.0490 1.4538 -0.1445 3 B :py -0.0519 -0.7980 -0.0816 -1.0880 4 B :dyz -0.4317 0.4275 -1.1350 1.4515 5 B :dyz 1.3575 0.3310 -0.2653 0.8114 6 B :fxxy -0.0304 -0.8350 -0.1410 -0.0815 7 B :fyyy -0.0304 -0.8350 -0.1410 -0.0815 8 B :fyzz 0.7892 -0.3623 -1.1091 0.4415 9 F :py 0.3638 0.3159 0.1609 -1.9684 10 F :py -0.5985 -1.2229 1.5266 1.8006 11 F :py -2.1826 -0.6246 0.4542 -2.1879 12 F :dyz 0.0151 -0.0358 0.0158 -0.0059 13 F :dyz 0.2696 0.0507 0.3781 1.4441 14 F :fxxy 0.0222 0.0603 -0.0414 -0.1898 15 F :fyyy 0.0222 0.0603 -0.0414 -0.1898 16 F :fyzz 0.0293 0.0524 -0.0249 -0.2239 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0435 0.4998 0.9236 0.8788 0.4207 0.3618 2 B :dxy -1.0147 -0.3830 -0.5235 0.0009 -0.1263 0.0631 3 B :fxyz -0.0487 0.7325 -0.6324 0.9620 0.2154 0.3733 4 F :dxy -0.0132 0.0362 -0.0041 0.0154 -0.3137 1.1659 5 F :dxy -0.0187 0.2022 0.2137 -1.5132 -0.1275 -1.0194 6 F :fxyz 0.0062 0.0234 -0.0177 0.0105 1.0130 0.3727 Total CPU time used in SIRIUS : 0.41 seconds Total wall time used in SIRIUS : 0.08 seconds Date and time (Linux) : Wed Oct 9 17:48:38 2019 Host name : nazare040.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4702 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6915 In total frozen-core per symmetry-class: 2 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 : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -123.3679920927264675 Iter. 1: Coupled cluster CC2 energy : -123.3679609136358266 Iter. 2: Coupled cluster CC2 energy : -123.3694753624240121 Iter. 3: Coupled cluster CC2 energy : -123.3696404633099064 Iter. 4: Coupled cluster CC2 energy : -123.3695917888737057 Iter. 5: Coupled cluster CC2 energy : -123.3695899973435672 Iter. 6: Coupled cluster CC2 energy : -123.3695919818808306 Iter. 7: Coupled cluster CC2 energy : -123.3695918068775939 Iter. 8: Coupled cluster CC2 energy : -123.3695917804188582 Iter. 9: Coupled cluster CC2 energy : -123.3695917929210566 Iter. 10: Coupled cluster CC2 energy : -123.3695917969586446 CC2 energy converged to within 0.10D-07 is -123.369591796959 Final 2-norm of the CC vector function: 1.73969494D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.0673098534 Total MP2 energy: -123.3679920927 Total CC2 energy: -123.3695917970 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2965215295 8.0687612655 2 0.3897351719 10.6052335018 3 0.5955056302 16.2045325022 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.073070267468282 @@ 1 2 -122.979856625091799 @@ 1 3 -122.774086166771440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5378 % Double Excitation Contribution : 2.4622 % ||T1||/||T2|| : 6.2939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.979907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.075000 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.067459 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.047843 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.034615 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.035346 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.035346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197522 Printed all double excitations greater than 0.031383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1457 % Double Excitation Contribution : 1.8543 % ||T1||/||T2|| : 7.2753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.982212 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.035391 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.087506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198137 Printed all double excitations greater than 0.027234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5911 % Double Excitation Contribution : 3.4089 % ||T1||/||T2|| : 5.3231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.982155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.057796 | | 1 1 1 1 | 3 2 3 3 | 57 56 | 1652 | 0.041221 | | 1 1 1 1 | 4 3 3 3 | 58 57 | 1710 | 0.071674 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.058248 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.057627 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.058248 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.057627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.196562 Printed all double excitations greater than 0.036926 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2715593652 7.3895062216 2 0.3323483734 9.0436592791 3 0.5642069823 15.3528529680 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.098032431781533 @@ 1 2 -123.037243423597928 @@ 1 3 -122.805384814708376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4987 % Double Excitation Contribution (+/-): 0.0907 % / 0.4106 % ||T1||/||T2|| : 14.0887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.968011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031298 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.028471 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.016331 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.016331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7005 % Double Excitation Contribution (+/-): 0.0411 % / 0.2584 % ||T1||/||T2|| : 18.2466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.976083 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.026383 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.013468 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.013893 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.016598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199700 Printed all double excitations greater than 0.010945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5876 % Double Excitation Contribution (+/-): 0.0662 % / 0.3462 % ||T1||/||T2|| : 15.5403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.976357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.014988 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.030238 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.022876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199587 Printed all double excitations greater than 0.012843 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2855850146 7.7711635560 2 0.4891031305 13.3091732026 3 0.7371414411 20.0586389712 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.084006782390844 @@ 2 2 -122.880488666447562 @@ 2 3 -122.632450355846842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9222 % Double Excitation Contribution : 3.0778 % ||T1||/||T2|| : 5.6117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.980515 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078990 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.088994 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.035291 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063956 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.035291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7685 % Double Excitation Contribution : 2.2315 % ||T1||/||T2|| : 6.6192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.977744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.053843 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.058102 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.033906 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.033906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197756 Printed all double excitations greater than 0.029876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4547 % Double Excitation Contribution : 4.5453 % ||T1||/||T2|| : 4.5827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 33 | | -0.970256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.076626 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.095820 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.059746 | | 2 1 1 1 | 4 20 2 2 | 19 47 | 3607 | 0.050244 | | 2 1 1 1 | 5 20 2 2 | 20 47 | 3608 | -0.057931 | | 2 1 1 1 | 7 20 2 2 | 22 47 | 3610 | -0.048164 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.043332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195402 Printed all double excitations greater than 0.042639 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2201618646 5.9909090853 2 0.4120686561 11.2129585210 3 0.7264789912 19.7684989510 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.149429932384990 @@ 2 2 -122.957523140896214 @@ 2 3 -122.643112805723533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6782 % Double Excitation Contribution (+/-): 0.0505 % / 0.2713 % ||T1||/||T2|| : 17.6002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.913965 | | 2 1 | 2 3 | 32 | | 0.396631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.017383 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024172 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.015200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199678 Printed all double excitations greater than 0.011345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5857 % Double Excitation Contribution (+/-): 0.0661 % / 0.3482 % ||T1||/||T2|| : 15.5041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.388936 | | 2 1 | 2 3 | 32 | | 0.910620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.016800 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.013984 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.021997 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.021078 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.017168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199585 Printed all double excitations greater than 0.012873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5384 % Double Excitation Contribution (+/-): 0.0786 % / 0.3830 % ||T1||/||T2|| : 14.6846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 33 | | 0.987967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 20 2 2 | 19 47 | (-) 3607 | 0.019991 | | 2 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.025291 | | 2 1 1 1 | 7 20 2 2 | 22 47 | (-) 3610 | -0.018223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199538 Printed all double excitations greater than 0.013588 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2855850146 7.7711635560 2 0.4891031305 13.3091732026 3 0.7371414411 20.0586389712 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.084006782390901 @@ 3 2 -122.880488666447690 @@ 3 3 -122.632450355847084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9222 % Double Excitation Contribution : 3.0778 % ||T1||/||T2|| : 5.6117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.980515 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078990 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.088994 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.035291 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063956 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.035291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7685 % Double Excitation Contribution : 2.2315 % ||T1||/||T2|| : 6.6192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.977744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.053843 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.058102 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.033906 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.033906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197756 Printed all double excitations greater than 0.029876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4547 % Double Excitation Contribution : 4.5453 % ||T1||/||T2|| : 4.5827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 33 | | -0.970256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.076626 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.095820 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.059746 | | 3 1 1 1 | 4 20 2 2 | 19 47 | 3607 | 0.050244 | | 3 1 1 1 | 5 20 2 2 | 20 47 | 3608 | -0.057931 | | 3 1 1 1 | 7 20 2 2 | 22 47 | 3610 | -0.048164 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.043332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195402 Printed all double excitations greater than 0.042639 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2201618646 5.9909090853 2 0.4120686561 11.2129585210 3 0.7264789912 19.7684989510 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.149429932385004 @@ 3 2 -122.957523140896242 @@ 3 3 -122.643112805723717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6782 % Double Excitation Contribution (+/-): 0.0505 % / 0.2713 % ||T1||/||T2|| : 17.6002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.913965 | | 3 1 | 2 3 | 32 | | 0.396631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.017383 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024172 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.015200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199678 Printed all double excitations greater than 0.011345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5857 % Double Excitation Contribution (+/-): 0.0661 % / 0.3482 % ||T1||/||T2|| : 15.5041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.388936 | | 3 1 | 2 3 | 32 | | 0.910620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.016800 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.013984 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.021997 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.021078 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.017168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199585 Printed all double excitations greater than 0.012873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5384 % Double Excitation Contribution (+/-): 0.0786 % / 0.3830 % ||T1||/||T2|| : 14.6846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 33 | | 0.987967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 20 2 2 | 19 47 | (-) 3607 | 0.019991 | | 3 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.025291 | | 3 1 1 1 | 7 20 2 2 | 22 47 | (-) 3610 | -0.018223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199538 Printed all double excitations greater than 0.013588 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5955046673 16.2045063008 2 0.8405485287 22.8724889612 3 0.8417462971 22.9050818981 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.774087129657545 @@ 4 2 -122.529043268272133 @@ 4 3 -122.527845499844858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7689 % Double Excitation Contribution : 4.2311 % ||T1||/||T2|| : 4.7576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.977967 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.116033 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.057375 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.057379 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.055776 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.057541 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.071381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195723 Printed all double excitations greater than 0.041139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9405 % Double Excitation Contribution : 5.0595 % ||T1||/||T2|| : 4.3318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.649880 | | 2 3 | 2 1 | 35 | | 0.205172 | | 3 2 | 1 1 | 19 | | 0.649756 | | 3 2 | 2 1 | 20 | | 0.205122 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.096544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.194875 Printed all double excitations greater than 0.044987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0874 % Double Excitation Contribution : 3.9126 % ||T1||/||T2|| : 4.9556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.649533 | | 2 3 | 2 1 | 35 | | 0.216878 | | 3 2 | 1 1 | 19 | | -0.649501 | | 3 2 | 2 1 | 20 | | -0.216857 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 4 1 2 1 | 19 1 | 19 | 0.008317 | | 3 2 1 1 | 2 1 3 1 | 32 1 | 32 | -0.008816 | | 3 2 1 1 | 1 4 1 2 | 1 19 | 1405 | -0.008317 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.025966 | | 3 2 1 1 | 1 2 1 3 | 1 32 | 2419 | 0.008816 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.025967 | | 4 2 2 1 | 2 1 1 3 | 47 31 | 2387 | -0.008342 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 2388 | 0.019142 | | 4 2 2 1 | 3 2 1 3 | 48 32 | 2466 | 0.015313 | | 1 2 3 1 | 3 1 1 1 | 54 1 | 54 | 0.012612 | | 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | -0.012612 | | 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | 0.019144 | | 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | 0.015315 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | -0.019142 | | 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | -0.015311 | | 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | 0.012612 | | 3 1 1 2 | 1 8 3 1 | 31 53 | 4087 | 0.008343 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 4165 | 0.019143 | | 3 1 1 2 | 2 9 3 1 | 32 54 | 4166 | 0.015313 | | 3 1 1 2 | 1 15 1 1 | 1 60 | 4603 | 0.012612 | | 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | 0.022608 | | 4 1 1 1 | 1 16 3 2 | 13 43 | 8113 | 0.014431 | | 4 1 1 1 | 2 16 3 2 | 14 43 | 8114 | -0.016822 | | 4 1 1 1 | 3 16 3 2 | 15 43 | 8115 | 0.018150 | | 4 1 1 1 | 4 16 3 2 | 16 43 | 8116 | -0.017549 | | 4 1 1 1 | 5 16 3 2 | 17 43 | 8117 | 0.008971 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.034966 | | 4 1 1 1 | 5 17 3 2 | 17 44 | 8165 | 0.024256 | | 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | -0.031903 | | 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | -0.011583 | | 4 1 1 1 | 1 19 2 2 | 7 46 | 8251 | 0.010317 | | 4 1 1 1 | 4 23 3 3 | 16 77 | 9748 | -0.008099 | | 4 1 1 1 | 1 24 1 3 | 1 78 | 9781 | 0.017551 | | 4 1 1 1 | 2 24 1 3 | 2 78 | 9782 | -0.008971 | | 4 1 1 1 | 3 24 2 3 | 9 78 | 9789 | -0.013239 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.034966 | | 4 1 1 1 | 2 25 1 3 | 2 79 | 9830 | -0.022551 | | 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | 0.029411 | | 4 1 1 1 | 4 25 1 3 | 4 79 | 9832 | 0.019276 | | 4 1 1 1 | 5 25 1 3 | 5 79 | 9833 | -0.018434 | | 4 1 1 1 | 4 25 2 3 | 10 79 | 9838 | 0.011295 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.034966 | | 4 1 1 1 | 5 25 3 3 | 17 79 | 9845 | -0.024257 | | 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | 0.031905 | | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.008359 | | 4 1 1 1 | 5 27 3 3 | 17 81 | 9941 | -0.011609 | | 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | -0.012046 | | 3 1 2 1 | 13 15 1 2 | 31 42 | 8083 | 0.008098 | | 3 1 2 1 | 6 16 1 2 | 24 43 | 8124 | 0.013239 | | 3 1 2 1 | 1 17 1 2 | 19 44 | 8167 | -0.021839 | | 3 1 2 1 | 2 17 1 2 | 20 44 | 8168 | 0.021200 | | 3 1 2 1 | 7 17 1 2 | 25 44 | 8173 | -0.012623 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.034966 | | 3 1 2 1 | 14 17 1 2 | 32 44 | 8180 | 0.022550 | | 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | -0.029409 | | 3 1 2 1 | 14 19 1 2 | 32 46 | 8276 | 0.011608 | | 3 1 2 1 | 1 23 1 3 | 19 77 | 9751 | 0.010169 | | 3 1 2 1 | 4 23 1 3 | 22 77 | 9754 | 0.009942 | | 3 1 2 1 | 5 23 1 3 | 23 77 | 9755 | 0.012846 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.037088 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.012048 | | 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | -0.011905 | | 3 1 2 1 | 9 24 1 3 | 27 78 | 9807 | -0.013437 | | 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | -0.024614 | | 3 1 2 1 | 11 24 1 3 | 29 78 | 9809 | -0.009802 | | 3 1 2 1 | 1 25 1 3 | 19 79 | 9847 | 0.021841 | | 3 1 2 1 | 2 25 1 3 | 20 79 | 9848 | -0.021202 | | 3 1 2 1 | 7 25 1 3 | 25 79 | 9853 | 0.012623 | | 3 1 2 1 | 14 27 1 3 | 32 81 | 9956 | -0.011609 | | 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | 0.012050 | | 2 1 3 1 | 1 15 1 2 | 34 42 | 8086 | -0.010168 | | 2 1 3 1 | 4 15 1 2 | 37 42 | 8089 | -0.009942 | | 2 1 3 1 | 5 15 1 2 | 38 42 | 8090 | -0.012846 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.037086 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.012048 | | 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | 0.011904 | | 2 1 3 1 | 9 16 1 2 | 42 43 | 8142 | 0.013437 | | 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | 0.024613 | | 2 1 3 1 | 11 16 1 2 | 44 43 | 8144 | 0.009801 | | 2 1 3 1 | 1 17 1 2 | 34 44 | 8182 | -0.019274 | | 2 1 3 1 | 2 17 1 2 | 35 44 | 8183 | 0.018432 | | 2 1 3 1 | 7 17 1 2 | 40 44 | 8188 | -0.011295 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.008357 | | 2 1 3 1 | 14 19 1 2 | 47 46 | 8291 | 0.011608 | | 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | -0.022608 | | 2 1 3 1 | 13 23 1 3 | 46 77 | 9778 | -0.014432 | | 2 1 3 1 | 14 23 1 3 | 47 77 | 9779 | 0.016823 | | 2 1 3 1 | 15 23 1 3 | 48 77 | 9780 | -0.018151 | | 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | 0.011584 | | 2 1 3 1 | 7 26 1 3 | 40 80 | 9916 | -0.010319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196048 Printed all double excitations greater than 0.007912 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5690185871 15.4837833968 2 0.8284570284 22.5434625012 3 0.8400406320 22.8586683900 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.800573209835704 @@ 4 2 -122.541134768561349 @@ 4 3 -122.529551164935484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6595 % Double Excitation Contribution (+/-): 0.0541 % / 0.2864 % ||T1||/||T2|| : 17.1069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.994855 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.020044 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.021393 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.019161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199659 Printed all double excitations greater than 0.011671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7198 % Double Excitation Contribution (+/-): 0.3727 % / 0.9074 % ||T1||/||T2|| : 8.7815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.643291 | | 2 3 | 2 1 | 35 | | -0.245982 | | 3 2 | 1 1 | 19 | | -0.643338 | | 3 2 | 2 1 | 20 | | -0.246000 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.012812 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.012796 | | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | 0.004908 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | 0.005884 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.005865 | | 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | 0.006673 | | 1 2 3 1 | 3 1 1 1 | 54 1 | (-) 54 | -0.005885 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.006179 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.010145 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.008347 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.010143 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.008347 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.006178 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | -0.004901 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.005885 | | 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | 0.006672 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.005866 | | 3 1 1 2 | 1 15 1 1 | 1 60 | (-) 4603 | -0.005884 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.010021 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.010960 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | 0.006383 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | -0.007031 | | 4 1 1 1 | 2 16 3 2 | 14 43 | (+) 8114 | -0.007934 | | 4 1 1 1 | 2 16 3 2 | 14 43 | (-) 8114 | 0.008184 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | 0.007763 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | -0.008825 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.007523 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.008541 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.016514 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.011712 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.015550 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.006403 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.005974 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | -0.004783 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | 0.007934 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.005386 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.007523 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.008541 | | 4 1 1 1 | 3 24 2 3 | 9 78 | (+) 9789 | 0.005871 | | 4 1 1 1 | 3 24 2 3 | 9 78 | (-) 9789 | -0.006475 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014492 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.010290 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.014046 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | 0.009324 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | -0.008912 | | 4 1 1 1 | 4 25 2 3 | 10 79 | (-) 9838 | 0.005513 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.016512 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.011710 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.015548 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.006282 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.005724 | | 3 1 2 1 | 6 16 1 2 | 24 43 | (+) 8124 | 0.005872 | | 3 1 2 1 | 6 16 1 2 | 24 43 | (-) 8124 | -0.006476 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | 0.010697 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | -0.010734 | | 3 1 2 1 | 7 17 1 2 | 25 44 | (-) 8173 | 0.006336 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014494 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.006283 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.010292 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.013217 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.014047 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | -0.005393 | | 3 1 2 1 | 1 23 1 3 | 19 77 | (+) 9751 | -0.005146 | | 3 1 2 1 | 1 23 1 3 | 19 77 | (-) 9751 | 0.004971 | | 3 1 2 1 | 4 23 1 3 | 22 77 | (-) 9754 | 0.004860 | | 3 1 2 1 | 5 23 1 3 | 23 77 | (+) 9755 | -0.005957 | | 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | 0.006297 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.004751 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.013878 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.017657 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.005942 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | 0.008848 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.005758 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.006555 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.008854 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.011926 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.004796 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | 0.010697 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | -0.010734 | | 3 1 2 1 | 7 25 1 3 | 25 79 | (-) 9853 | 0.006336 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | -0.005392 | | 2 1 3 1 | 1 15 1 2 | 34 42 | (+) 8086 | -0.005146 | | 2 1 3 1 | 1 15 1 2 | 34 42 | (-) 8086 | 0.004971 | | 2 1 3 1 | 4 15 1 2 | 37 42 | (-) 8089 | 0.004861 | | 2 1 3 1 | 5 15 1 2 | 38 42 | (+) 8090 | -0.005958 | | 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | 0.006298 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.004757 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.013880 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.017660 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.005940 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | 0.008846 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.005756 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.006556 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.008855 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.011928 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.004796 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | -0.008720 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | 0.009324 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | 0.009374 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | -0.008912 | | 2 1 3 1 | 7 17 1 2 | 40 44 | (+) 8188 | -0.005903 | | 2 1 3 1 | 7 17 1 2 | 40 44 | (-) 8188 | 0.005513 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.005725 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.010021 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.010960 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | 0.006382 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | -0.007030 | | 2 1 3 1 | 14 23 1 3 | 47 77 | (+) 9779 | -0.007933 | | 2 1 3 1 | 14 23 1 3 | 47 77 | (-) 9779 | 0.008183 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | 0.007763 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | -0.008825 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.006405 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.005975 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.004783 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | 0.007934 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.005385 | | 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | -0.009374 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.013216 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | 0.008720 | | 2 3 3 3 | 7 3 1 1 | 40 99 | (+) 10828 | 0.005902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.004526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3008 % Double Excitation Contribution (+/-): 0.4086 % / 1.2906 % ||T1||/||T2|| : 7.6061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.656575 | | 2 3 | 2 1 | 35 | | 0.220260 | | 3 2 | 1 1 | 19 | | -0.656563 | | 3 2 | 2 1 | 20 | | -0.220262 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.050918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.026070 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -123.3695917969586446 Iter. 1: Coupled cluster CCSD energy : -123.3754929169202370 Iter. 2: Coupled cluster CCSD energy : -123.3803423300727644 Iter. 3: Coupled cluster CCSD energy : -123.3800184223512559 Iter. 4: Coupled cluster CCSD energy : -123.3799363932551216 Iter. 5: Coupled cluster CCSD energy : -123.3799458034953744 Iter. 6: Coupled cluster CCSD energy : -123.3799433152310598 Iter. 7: Coupled cluster CCSD energy : -123.3799437021660594 Iter. 8: Coupled cluster CCSD energy : -123.3799438472231458 Iter. 9: Coupled cluster CCSD energy : -123.3799438331952700 Iter. 10: Coupled cluster CCSD energy : -123.3799438277134328 CCSD energy converged to within 0.10D-07 is -123.379943827713 Final 2-norm of the CC vector function: 5.07469840D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.0673098534 Total RSTAR energy: -123.3695917970 Total CCSD energy: -123.3799438277 +--------------------------------------------+ ! 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: 13665 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 0.2954742389 8.0402630380 2 0.3853003846 10.4845568006 3 0.5605927720 15.2545053045 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.084469588845479 @@ 1 2 -122.994643443151773 @@ 1 3 -122.819351055701745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9797 % Double Excitation Contribution : 4.0203 % ||T1||/||T2|| : 4.8861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.972236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.086178 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.093239 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.080278 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.043094 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.042450 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.042450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195938 Printed all double excitations greater than 0.040101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2101 % Double Excitation Contribution : 3.7899 % ||T1||/||T2|| : 5.0385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.972994 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.058936 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.126020 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.044139 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.039008 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.039008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196174 Printed all double excitations greater than 0.038935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9135 % Double Excitation Contribution : 26.0865 % ||T1||/||T2|| : 1.6833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.857123 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.195257 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.273357 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.195257 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.273357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.171946 Printed all double excitations greater than 0.102150 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.2725487890 7.4164298123 2 0.3342794713 9.0962071275 3 0.5644654585 15.3598864642 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.107395038755797 @@ 1 2 -123.045664356397410 @@ 1 3 -122.815478369225616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2008 % Double Excitation Contribution (+/-): 0.0948 % / 0.7044 % ||T1||/||T2|| : 11.1409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.969490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.042963 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.037691 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.020458 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.020458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4434 % Double Excitation Contribution (+/-): 0.0408 % / 0.5158 % ||T1||/||T2|| : 13.3668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.978016 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038482 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.022924 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.018708 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.022076 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.015314 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.015314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2014 % Double Excitation Contribution (+/-): 0.0688 % / 0.7298 % ||T1||/||T2|| : 11.1454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.976060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.019583 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.046430 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.036409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017873 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2823119790 7.6820997280 2 0.4864520021 13.2370323279 3 0.6947969272 18.9063861330 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.097631848699521 @@ 2 2 -122.893491825646834 @@ 2 3 -122.685146900547352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5847 % Double Excitation Contribution : 5.4153 % ||T1||/||T2|| : 4.1793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.968472 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.100715 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.125307 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.091611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.194509 Printed all double excitations greater than 0.046542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2329 % Double Excitation Contribution : 4.7671 % ||T1||/||T2|| : 4.4696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.964628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.071412 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.101812 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.048232 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.056472 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.045982 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.056472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195175 Printed all double excitations greater than 0.043667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.9328 % Double Excitation Contribution : 56.0672 % ||T1||/||T2|| : 0.8852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 33 | | -0.647502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.464884 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.288504 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.164525 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.391307 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.214133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.132564 Printed all double excitations greater than 0.149756 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.2218301490 6.0363054139 2 0.4117712183 11.2048648288 3 0.6954732076 18.9247886598 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.158113678710521 @@ 2 2 -122.968172609375202 @@ 2 3 -122.684470620109622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4234 % Double Excitation Contribution (+/-): 0.0518 % / 0.5248 % ||T1||/||T2|| : 13.1316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.914970 | | 2 1 | 2 3 | 32 | | 0.391013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026614 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036391 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.024781 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.015584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1762 % Double Excitation Contribution (+/-): 0.0708 % / 0.7529 % ||T1||/||T2|| : 10.9724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.379576 | | 2 1 | 2 3 | 32 | | 0.912456 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.024013 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020599 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.039671 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035706 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.029214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.8579 % Double Excitation Contribution (+/-): 0.2535 % / 75.8886 % ||T1||/||T2|| : 0.5598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.240688 | | 2 1 | 1 2 | 16 | | -0.154418 | | 2 1 | 1 3 | 31 | | 0.100613 | | 2 1 | 3 3 | 33 | | -0.364828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.661521 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.206120 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.193336 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.455457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.097689 Printed all double excitations greater than 0.174519 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2823119790 7.6820997280 2 0.4864520021 13.2370323279 3 0.6947969272 18.9063861330 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.097631848699521 @@ 3 2 -122.893491825646848 @@ 3 3 -122.685146900547309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5847 % Double Excitation Contribution : 5.4153 % ||T1||/||T2|| : 4.1793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.968472 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.100715 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.125307 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.091611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.194509 Printed all double excitations greater than 0.046542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2329 % Double Excitation Contribution : 4.7671 % ||T1||/||T2|| : 4.4696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.964628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.071412 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.101812 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.048232 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.056472 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.045982 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.056472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195175 Printed all double excitations greater than 0.043667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.9328 % Double Excitation Contribution : 56.0672 % ||T1||/||T2|| : 0.8852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 33 | | -0.647502 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.464884 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.288504 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.164525 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.391307 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.214133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.132564 Printed all double excitations greater than 0.149756 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.2218301490 6.0363054139 2 0.4117712183 11.2048648288 3 0.6954732076 18.9247886598 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.158113678710521 @@ 3 2 -122.968172609375216 @@ 3 3 -122.684470620109593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4234 % Double Excitation Contribution (+/-): 0.0518 % / 0.5248 % ||T1||/||T2|| : 13.1316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.914970 | | 3 1 | 2 3 | 32 | | 0.391013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026614 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036391 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.024781 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.015584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1762 % Double Excitation Contribution (+/-): 0.0708 % / 0.7529 % ||T1||/||T2|| : 10.9724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.379576 | | 3 1 | 2 3 | 32 | | 0.912456 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.024013 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020599 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.039671 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035706 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.029214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.8579 % Double Excitation Contribution (+/-): 0.2535 % / 75.8886 % ||T1||/||T2|| : 0.5598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.240688 | | 3 1 | 1 2 | 16 | | -0.154418 | | 3 1 | 1 3 | 31 | | 0.100613 | | 3 1 | 3 3 | 33 | | -0.364828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.661521 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.206120 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.193336 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.455457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.097689 Printed all double excitations greater than 0.174519 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.5605937906 15.2545330230 2 0.6854143728 18.6510738402 3 0.7698634480 20.9490500722 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.819350037066457 @@ 4 2 -122.694529454954349 @@ 4 3 -122.610080379732793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.8739 % Double Excitation Contribution : 32.1261 % ||T1||/||T2|| : 1.4535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.821360 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.374211 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.261961 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.261961 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.152678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.164771 Printed all double excitations greater than 0.113360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4683 % Double Excitation Contribution : 70.5317 % ||T1||/||T2|| : 0.6464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.109965 | | 3 2 | 1 1 | 19 | | -0.109965 | | 4 1 | 1 3 | 13 | | 0.516707 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.656945 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.334662 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.334662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.108569 Printed all double excitations greater than 0.167966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2696 % Double Excitation Contribution : 93.7304 % ||T1||/||T2|| : 0.2586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.175656 | | 3 2 | 1 1 | 19 | | 0.175656 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.670767 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.670767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.050078 Printed all double excitations greater than 0.193629 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.5677955592 15.4505031132 2 0.6257924567 17.0286789761 3 0.7759379452 21.1143455509 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.812148268546750 @@ 4 2 -122.754151370971286 @@ 4 3 -122.604005882478859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1758 % Double Excitation Contribution (+/-): 0.0630 % / 0.7612 % ||T1||/||T2|| : 10.9692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.992780 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.020592 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.020592 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.035423 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.038556 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.034131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4318 % Double Excitation Contribution (+/-): 0.2659 % / 92.3023 % ||T1||/||T2|| : 0.2833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.177791 | | 2 3 | 2 1 | 35 | | -0.071294 | | 3 2 | 1 1 | 19 | | 0.177791 | | 3 2 | 2 1 | 20 | | 0.071294 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.719426 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.429026 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.429026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.054523 Printed all double excitations greater than 0.192425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9217 % Double Excitation Contribution (+/-): 0.2936 % / 65.7847 % ||T1||/||T2|| : 0.7165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.396918 | | 3 2 | 1 1 | 19 | | -0.396918 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.559140 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.559140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.116485 Printed all double excitations greater than 0.162577 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -123.3799438277134328 Iter. 1: Coupled cluster CC3 energy : -123.3872405820727920 Iter. 2: Coupled cluster CC3 energy : -123.3873410465537575 Iter. 3: Coupled cluster CC3 energy : -123.3875419424314401 Iter. 4: Coupled cluster CC3 energy : -123.3875654707187977 Iter. 5: Coupled cluster CC3 energy : -123.3875592651431816 Iter. 6: Coupled cluster CC3 energy : -123.3875596100038479 Iter. 7: Coupled cluster CC3 energy : -123.3875596870035309 Iter. 8: Coupled cluster CC3 energy : -123.3875596385067581 Iter. 9: Coupled cluster CC3 energy : -123.3875596434681512 CC3 energy converged to within 0.10D-07 is -123.387559643468 Final 2-norm of the CC vector function: 3.05247432D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.0673098534 Total RSTAR energy: -123.3799438277 Total CC3 energy: -123.3875596435 +--------------------------------------------+ ! 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: 13665 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= 0.560593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2941208975 8.0034367458 2 0.3841253705 10.4525830419 3 0.5462190103 14.8633753511 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.093438745976144 @@ 1 2 -123.003434272953555 @@ 1 3 -122.841340633203203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3206 % Double Excitation Contribution : 4.6794 % ||T1||/||T2|| : 4.5133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.968762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.096954 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.098272 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.084737 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.047229 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.047871 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.047871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195265 Printed all double excitations greater than 0.043264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8753 % Double Excitation Contribution : 4.1247 % ||T1||/||T2|| : 4.8212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.971663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061715 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.130138 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.045259 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.041886 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.041886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.1102 % Double Excitation Contribution : 38.8898 % ||T1||/||T2|| : 1.2535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.777973 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.253262 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.334488 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.253262 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.334488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.156346 Printed all double excitations greater than 0.124723 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= 0.546219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294134 8.003798 2 0.384130 10.452697 3 0.546289 14.865281 Converged root to diff. -0.000070 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.841270589008090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3238 % Double Excitation Contribution : 4.6762 % ||T1||/||T2|| : 4.5150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.968781 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.096894 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.098246 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.084723 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.047215 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.047850 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.047850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195268 Printed all double excitations greater than 0.043249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8753 % Double Excitation Contribution : 4.1247 % ||T1||/||T2|| : 4.8212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.971662 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061715 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.130138 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.045259 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.041886 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.041886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.1655 % Double Excitation Contribution : 38.8345 % ||T1||/||T2|| : 1.2550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.778330 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.252991 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.334285 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.252991 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.334285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.156417 Printed all double excitations greater than 0.124635 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= 0.384130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294273 8.007587 2 0.384217 10.455076 Converged root to diff. -0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.003342659922865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3613 % Double Excitation Contribution : 4.6387 % ||T1||/||T2|| : 4.5341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.968986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.096201 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097930 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.084504 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.046999 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.047586 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.047586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195306 Printed all double excitations greater than 0.043075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8932 % Double Excitation Contribution : 4.1068 % ||T1||/||T2|| : 4.8322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.971737 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061527 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.129885 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.045225 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.041789 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.041789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.040531 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294346 8.009564 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.093213561716482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3808 % Double Excitation Contribution : 4.6192 % ||T1||/||T2|| : 4.5441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.969090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.095848 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097760 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.084370 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.046890 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.047456 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.047456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195326 Printed all double excitations greater than 0.042984 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.564465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2716782487 7.3927412079 2 0.3347663998 9.1094571250 3 0.5640366580 15.3482182099 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.115881394731915 @@ 1 2 -123.052793243689194 @@ 1 3 -122.823522985449031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0810 % Double Excitation Contribution (+/-): 0.1118 % / 0.8072 % ||T1||/||T2|| : 10.3833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.969151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045913 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039729 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.023014 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.023014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3724 % Double Excitation Contribution (+/-): 0.0482 % / 0.5793 % ||T1||/||T2|| : 12.5837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.979037 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041360 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.023629 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019730 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021935 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.016790 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.016790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0683 % Double Excitation Contribution (+/-): 0.0798 % / 0.8519 % ||T1||/||T2|| : 10.3115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.975979 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.022794 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.050616 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.037633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019305 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= 0.564037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271678 7.392743 2 0.334766 9.109456 3 0.564037 15.348220 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 -122.823522936738300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0810 % Double Excitation Contribution (+/-): 0.1118 % / 0.8072 % ||T1||/||T2|| : 10.3833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.969151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045913 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039729 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.023014 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.023014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3724 % Double Excitation Contribution (+/-): 0.0482 % / 0.5793 % ||T1||/||T2|| : 12.5837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.979037 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041360 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.023629 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019730 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021935 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.016790 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.016790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0683 % Double Excitation Contribution (+/-): 0.0798 % / 0.8519 % ||T1||/||T2|| : 10.3115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.975979 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.022794 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.050616 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.037633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019305 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= 0.334766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271841 7.397176 2 0.334797 9.110302 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.052762203476533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0892 % Double Excitation Contribution (+/-): 0.1108 % / 0.8000 % ||T1||/||T2|| : 10.4306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.969183 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045660 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039577 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.022851 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.022851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3773 % Double Excitation Contribution (+/-): 0.0477 % / 0.5750 % ||T1||/||T2|| : 12.6325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.978956 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041124 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.023586 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019663 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021948 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.016715 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.016715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015783 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271883 7.398309 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.115676777200221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0911 % Double Excitation Contribution (+/-): 0.1105 % / 0.7984 % ||T1||/||T2|| : 10.4412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.969192 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045604 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039545 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.022819 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.022819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019068 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.694797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2811804293 7.6513086950 2 0.4849563398 13.1963332871 3 0.6602102374 17.9652344304 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.106379214130314 @@ 2 2 -122.902603303676528 @@ 2 3 -122.727349406025297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9041 % Double Excitation Contribution : 6.0959 % ||T1||/||T2|| : 3.9248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.964925 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112260 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.131037 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.095283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.193808 Printed all double excitations greater than 0.049380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3038 % Double Excitation Contribution : 5.6962 % ||T1||/||T2|| : 4.0689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.960085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087835 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.114275 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.055607 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.058822 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.047997 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.058822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194220 Printed all double excitations greater than 0.047733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3840 % Double Excitation Contribution : 83.6160 % ||T1||/||T2|| : 0.4427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.102411 | | 2 1 | 3 3 | 33 | | -0.378911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.657477 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.205514 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.534594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.080954 Printed all double excitations greater than 0.182884 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= 0.660210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281207 7.652022 2 0.484997 13.197452 3 0.660678 17.977976 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= 0.660678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281206 7.652014 2 0.484997 13.197439 3 0.660672 17.977806 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.726887399036315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9126 % Double Excitation Contribution : 6.0874 % ||T1||/||T2|| : 3.9278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.964971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112093 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.130965 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.095240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.193817 Printed all double excitations greater than 0.049345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3143 % Double Excitation Contribution : 5.6857 % ||T1||/||T2|| : 4.0728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.960138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087579 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.114140 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.055566 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.058805 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.047996 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.058805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194231 Printed all double excitations greater than 0.047690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5657 % Double Excitation Contribution : 83.4343 % ||T1||/||T2|| : 0.4456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.102389 | | 2 1 | 3 3 | 33 | | -0.381309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.656057 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.206140 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.534107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.081402 Printed all double excitations greater than 0.182685 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= 0.484997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281330 7.655388 2 0.485186 13.202577 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= 0.485186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281330 7.655385 2 0.485186 13.202572 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -122.902374049412529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9546 % Double Excitation Contribution : 6.0454 % ||T1||/||T2|| : 3.9423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.965196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.111310 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.130604 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.095043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.193860 Printed all double excitations greater than 0.049175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3725 % Double Excitation Contribution : 5.6275 % ||T1||/||T2|| : 4.0951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.960436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086325 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.113377 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.055210 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.058718 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.047898 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.058718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194291 Printed all double excitations greater than 0.047445 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281463 7.658994 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281463 7.658992 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.106096873002699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9958 % Double Excitation Contribution : 6.0042 % ||T1||/||T2|| : 3.9566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.965419 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.110539 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.130263 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.094843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.193903 Printed all double excitations greater than 0.049007 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.695473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2218958878 6.0380942565 2 0.4114626980 11.1964695642 3 0.6515761323 17.7302884793 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.165663755707556 @@ 2 2 -122.976096945437902 @@ 2 3 -122.735983511123166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3503 % Double Excitation Contribution (+/-): 0.0594 % / 0.5904 % ||T1||/||T2|| : 12.3658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.915209 | | 2 1 | 2 3 | 32 | | 0.389414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029587 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037942 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025934 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.016418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0582 % Double Excitation Contribution (+/-): 0.0827 % / 0.8592 % ||T1||/||T2|| : 10.2555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.378880 | | 2 1 | 2 3 | 32 | | 0.912079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025533 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021274 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044167 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.037145 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.030753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9516 % Double Excitation Contribution (+/-): 0.2907 % / 90.7577 % ||T1||/||T2|| : 0.3136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.210022 | | 2 1 | 1 2 | 16 | | -0.087081 | | 2 1 | 1 3 | 31 | | 0.099340 | | 2 1 | 2 3 | 32 | | 0.074845 | | 2 1 | 3 3 | 33 | | -0.136865 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.763492 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.193774 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.491748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.059839 Printed all double excitations greater than 0.190839 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= 0.651576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221908 6.038417 2 0.411487 11.197137 3 0.652263 17.748977 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= 0.652263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221908 6.038413 2 0.411487 11.197133 3 0.652253 17.748710 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.735306545093380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3508 % Double Excitation Contribution (+/-): 0.0593 % / 0.5899 % ||T1||/||T2|| : 12.3710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.915211 | | 2 1 | 2 3 | 32 | | 0.389418 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029534 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037938 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025922 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.016412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.016114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0596 % Double Excitation Contribution (+/-): 0.0825 % / 0.8579 % ||T1||/||T2|| : 10.2633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.378845 | | 2 1 | 2 3 | 32 | | 0.912104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025505 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021271 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044118 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.037136 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.030734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0390 % Double Excitation Contribution (+/-): 0.2904 % / 90.6707 % ||T1||/||T2|| : 0.3152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.210621 | | 2 1 | 1 2 | 16 | | -0.087604 | | 2 1 | 1 3 | 31 | | 0.099481 | | 2 1 | 2 3 | 32 | | 0.074932 | | 2 1 | 3 3 | 33 | | -0.138484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.762412 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.193998 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.492108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.060130 Printed all double excitations greater than 0.190747 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= 0.411487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222024 6.041588 2 0.411618 11.200709 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= 0.411618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222024 6.041588 2 0.411618 11.200708 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -122.975941186919471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3565 % Double Excitation Contribution (+/-): 0.0588 % / 0.5847 % ||T1||/||T2|| : 12.4259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.915255 | | 2 1 | 2 3 | 32 | | 0.389406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029296 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037777 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025856 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.016353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0680 % Double Excitation Contribution (+/-): 0.0817 % / 0.8503 % ||T1||/||T2|| : 10.3097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.378703 | | 2 1 | 2 3 | 32 | | 0.912216 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025339 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021178 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.043850 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.037040 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.030657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019309 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222101 6.043684 Converged root to diff. -0.000077 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.165458328796575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3596 % Double Excitation Contribution (+/-): 0.0585 % / 0.5819 % ||T1||/||T2|| : 12.4560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.915297 | | 2 1 | 2 3 | 32 | | 0.389356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029164 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037697 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025818 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.016322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016005 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.694797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2811804293 7.6513086950 2 0.4849563398 13.1963332871 3 0.6602102374 17.9652344304 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.106379214130300 @@ 3 2 -122.902603303676472 @@ 3 3 -122.727349406025283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9041 % Double Excitation Contribution : 6.0959 % ||T1||/||T2|| : 3.9248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.964925 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112260 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.131037 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.095283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.193808 Printed all double excitations greater than 0.049380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3038 % Double Excitation Contribution : 5.6962 % ||T1||/||T2|| : 4.0689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.960085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087835 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.114275 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.055607 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.058822 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.047997 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.058822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194220 Printed all double excitations greater than 0.047733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3840 % Double Excitation Contribution : 83.6160 % ||T1||/||T2|| : 0.4427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.102411 | | 3 1 | 3 3 | 33 | | -0.378911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.657477 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.205514 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.534594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.080954 Printed all double excitations greater than 0.182884 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= 0.660210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281207 7.652022 2 0.484997 13.197452 3 0.660678 17.977976 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= 0.660678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281206 7.652014 2 0.484997 13.197439 3 0.660672 17.977806 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.726887399036301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9126 % Double Excitation Contribution : 6.0874 % ||T1||/||T2|| : 3.9278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.964971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112093 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.130965 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.095240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.193817 Printed all double excitations greater than 0.049345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3143 % Double Excitation Contribution : 5.6857 % ||T1||/||T2|| : 4.0728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.960138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087579 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.114140 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.055566 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.058805 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.047996 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.058805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194231 Printed all double excitations greater than 0.047690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5657 % Double Excitation Contribution : 83.4343 % ||T1||/||T2|| : 0.4456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.102389 | | 3 1 | 3 3 | 33 | | -0.381309 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.656057 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.206140 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.534107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.081402 Printed all double excitations greater than 0.182685 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= 0.484997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281330 7.655388 2 0.485186 13.202577 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= 0.485186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281330 7.655385 2 0.485186 13.202572 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -122.902374049412472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9546 % Double Excitation Contribution : 6.0454 % ||T1||/||T2|| : 3.9423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.965196 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.111310 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.130604 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.095043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.193860 Printed all double excitations greater than 0.049175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3725 % Double Excitation Contribution : 5.6275 % ||T1||/||T2|| : 4.0951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.960436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086325 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.113377 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.055210 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.058718 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.047898 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.058718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194291 Printed all double excitations greater than 0.047445 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281463 7.658994 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281463 7.658992 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.106096873002684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9958 % Double Excitation Contribution : 6.0042 % ||T1||/||T2|| : 3.9566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.965419 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.110539 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.130263 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.094843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.193903 Printed all double excitations greater than 0.049007 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.695473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2218958878 6.0380942565 2 0.4114626980 11.1964695642 3 0.6515761323 17.7302884793 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.165663755707556 @@ 3 2 -122.976096945437860 @@ 3 3 -122.735983511123180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3503 % Double Excitation Contribution (+/-): 0.0594 % / 0.5904 % ||T1||/||T2|| : 12.3658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.915209 | | 3 1 | 2 3 | 32 | | 0.389414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029587 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037942 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025934 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.016418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0582 % Double Excitation Contribution (+/-): 0.0827 % / 0.8592 % ||T1||/||T2|| : 10.2555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.378880 | | 3 1 | 2 3 | 32 | | 0.912079 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025533 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021274 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044167 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.037145 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.030753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9516 % Double Excitation Contribution (+/-): 0.2907 % / 90.7577 % ||T1||/||T2|| : 0.3136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.210022 | | 3 1 | 1 2 | 16 | | -0.087081 | | 3 1 | 1 3 | 31 | | 0.099340 | | 3 1 | 2 3 | 32 | | 0.074845 | | 3 1 | 3 3 | 33 | | -0.136865 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.763492 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.193774 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.491748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.059839 Printed all double excitations greater than 0.190839 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= 0.651576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221908 6.038417 2 0.411487 11.197137 3 0.652263 17.748977 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= 0.652263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221908 6.038413 2 0.411487 11.197133 3 0.652253 17.748710 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.735306545093394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3508 % Double Excitation Contribution (+/-): 0.0593 % / 0.5899 % ||T1||/||T2|| : 12.3710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.915211 | | 3 1 | 2 3 | 32 | | 0.389418 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029534 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037938 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025922 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.016412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.016114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0596 % Double Excitation Contribution (+/-): 0.0825 % / 0.8579 % ||T1||/||T2|| : 10.2633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.378845 | | 3 1 | 2 3 | 32 | | 0.912104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025505 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021271 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044118 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.037136 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.030734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0390 % Double Excitation Contribution (+/-): 0.2904 % / 90.6707 % ||T1||/||T2|| : 0.3152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.210621 | | 3 1 | 1 2 | 16 | | -0.087604 | | 3 1 | 1 3 | 31 | | 0.099481 | | 3 1 | 2 3 | 32 | | 0.074932 | | 3 1 | 3 3 | 33 | | -0.138484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.762412 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.193998 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.492108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.060130 Printed all double excitations greater than 0.190747 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= 0.411487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222024 6.041588 2 0.411618 11.200709 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= 0.411618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222024 6.041588 2 0.411618 11.200708 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -122.975941186919428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3565 % Double Excitation Contribution (+/-): 0.0588 % / 0.5847 % ||T1||/||T2|| : 12.4259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.915255 | | 3 1 | 2 3 | 32 | | 0.389406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029296 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037777 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025856 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.016353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0680 % Double Excitation Contribution (+/-): 0.0817 % / 0.8503 % ||T1||/||T2|| : 10.3097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.378703 | | 3 1 | 2 3 | 32 | | 0.912216 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025339 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021178 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.043850 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.037040 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.030657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019309 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222101 6.043684 Converged root to diff. -0.000077 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.165458328796575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3596 % Double Excitation Contribution (+/-): 0.0585 % / 0.5819 % ||T1||/||T2|| : 12.4560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.915297 | | 3 1 | 2 3 | 32 | | 0.389356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029164 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037697 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025818 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.016322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016005 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.769863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5451181560 14.8334195821 2 0.6590166741 17.9327559191 3 0.7352299947 20.0066258684 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.842441487490689 @@ 4 2 -122.728542969390375 @@ 4 3 -122.652329648771556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.4482 % Double Excitation Contribution : 47.5518 % ||T1||/||T2|| : 1.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.720616 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.480885 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.315319 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.315319 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.162593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.144842 Printed all double excitations greater than 0.137916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3180 % Double Excitation Contribution : 58.6820 % ||T1||/||T2|| : 0.8391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.630036 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.612038 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.275838 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.275838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.128558 Printed all double excitations greater than 0.153208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0204 % Double Excitation Contribution : 96.9796 % ||T1||/||T2|| : 0.1765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.121735 | | 3 2 | 1 1 | 19 | | 0.121735 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.681864 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.681864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.034758 Printed all double excitations greater than 0.196956 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= 0.735230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545313 14.838721 2 0.659285 17.940056 3 0.735577 20.016058 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= 0.735577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545311 14.838669 2 0.659282 17.939985 3 0.735573 20.015966 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.651986401592680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.6212 % Double Excitation Contribution : 47.3788 % ||T1||/||T2|| : 1.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.721825 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.479621 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.314888 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.314888 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.162640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.145081 Printed all double excitations greater than 0.137665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1866 % Double Excitation Contribution : 58.8134 % ||T1||/||T2|| : 0.8368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.628933 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.612389 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.276753 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.276753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.128354 Printed all double excitations greater than 0.153380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0282 % Double Excitation Contribution : 96.9718 % ||T1||/||T2|| : 0.1767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.121893 | | 3 2 | 1 1 | 19 | | 0.121893 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.681836 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.681836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.034804 Printed all double excitations greater than 0.196948 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= 0.659282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545722 14.849840 2 0.659850 17.955419 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= 0.659850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545719 14.849760 2 0.659845 17.955308 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.727714194391538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.9875 % Double Excitation Contribution : 47.0125 % ||T1||/||T2|| : 1.0616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.724378 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.476948 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.313961 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.313961 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.162730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.145585 Printed all double excitations greater than 0.137131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.9175 % Double Excitation Contribution : 59.0825 % ||T1||/||T2|| : 0.8322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.626643 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.613120 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.278626 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.278626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.127934 Printed all double excitations greater than 0.153730 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.545719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546290 14.865311 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.546290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546287 14.865237 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.841272233419161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.5037 % Double Excitation Contribution : 46.4963 % ||T1||/||T2|| : 1.0727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.727950 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.473198 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.312630 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.312630 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.162796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.146292 Printed all double excitations greater than 0.136376 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.775938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5674069935 15.4399297043 2 0.5850790169 15.9208099220 3 0.7427499506 20.2112542783 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.820152649939558 @@ 4 2 -122.802480626571068 @@ 4 3 -122.644809692845797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0421 % Double Excitation Contribution (+/-): 0.0726 % / 0.8853 % ||T1||/||T2|| : 10.1681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.992193 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.024490 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.024490 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.038962 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.040164 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.035468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0921 % Double Excitation Contribution (+/-): 0.3069 % / 94.6010 % ||T1||/||T2|| : 0.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.146965 | | 2 3 | 2 1 | 35 | | -0.058958 | | 3 2 | 1 1 | 19 | | 0.146965 | | 3 2 | 2 1 | 20 | | 0.058958 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.738325 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.424785 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.424785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.045131 Printed all double excitations greater than 0.194841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5223 % Double Excitation Contribution (+/-): 0.3172 % / 82.1606 % ||T1||/||T2|| : 0.4609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.278277 | | 3 2 | 1 1 | 19 | | -0.278277 | | 4 1 | 1 3 | 13 | | 0.120009 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.625453 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.625453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.083719 Printed all double excitations greater than 0.181635 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= 0.742750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567413 15.440095 2 0.585490 15.932002 3 0.743072 20.220021 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= 0.743072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567413 15.440093 2 0.585487 15.931900 3 0.743070 20.219951 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.644490077651213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0425 % Double Excitation Contribution (+/-): 0.0726 % / 0.8849 % ||T1||/||T2|| : 10.1705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.992194 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.024451 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.024451 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.038958 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.040160 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.035467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1070 % Double Excitation Contribution (+/-): 0.3063 % / 94.5867 % ||T1||/||T2|| : 0.2320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.147185 | | 2 3 | 2 1 | 35 | | -0.059041 | | 3 2 | 1 1 | 19 | | 0.147185 | | 3 2 | 2 1 | 20 | | 0.059041 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.737971 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.425009 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.425009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.045197 Printed all double excitations greater than 0.194826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6073 % Double Excitation Contribution (+/-): 0.3166 % / 82.0761 % ||T1||/||T2|| : 0.4623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.279062 | | 3 2 | 1 1 | 19 | | -0.279062 | | 4 1 | 1 3 | 13 | | 0.119764 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.625125 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.625125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.083922 Printed all double excitations greater than 0.181541 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= 0.585487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567500 15.442464 2 0.587308 15.981459 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= 0.587308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567500 15.442457 2 0.587289 15.980946 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.800270681610641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0487 % Double Excitation Contribution (+/-): 0.0721 % / 0.8792 % ||T1||/||T2|| : 10.2039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.992223 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.024359 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.024359 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.038752 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.040072 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.035407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1791 % Double Excitation Contribution (+/-): 0.3043 % / 94.5165 % ||T1||/||T2|| : 0.2337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.148183 | | 2 3 | 2 1 | 35 | | -0.059583 | | 3 2 | 1 1 | 19 | | 0.148183 | | 3 2 | 2 1 | 20 | | 0.059583 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.736186 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.426052 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.426052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.045515 Printed all double excitations greater than 0.194752 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.567500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567503 15.442532 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.820057015807194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0487 % Double Excitation Contribution (+/-): 0.0721 % / 0.8792 % ||T1||/||T2|| : 10.2039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.992223 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.024359 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.024359 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.038752 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.040072 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.035407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019507 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.0673098534 Total MP2 energy: -123.3679920927 Total CC2 energy: -123.3695917970 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2965215 | 8.06876 | 65078.953 | 97.54 | | ^1A1 | 2 | 0.3897352 | 10.60523 | 85536.982 | 98.15 | | ^1A1 | 3 | 0.5955056 | 16.20453 | 130698.377 | 96.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2715594 | 7.38951 | 59600.391 | 99.50 | | ^3A1 | 2 | 0.3323484 | 9.04366 | 72942.036 | 99.70 | | ^3A1 | 3 | 0.5642070 | 15.35285 | 123829.118 | 99.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2855850 | 7.77116 | 62678.665 | 96.92 | | ^1B1 | 2 | 0.4891031 | 13.30917 | 107345.728 | 97.77 | | ^1B1 | 3 | 0.7371414 | 20.05864 | 161783.845 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2201619 | 5.99091 | 48319.944 | 99.68 | | ^3B1 | 2 | 0.4120687 | 11.21296 | 90438.616 | 99.59 | | ^3B1 | 3 | 0.7264790 | 19.76850 | 159443.707 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2855850 | 7.77116 | 62678.665 | 96.92 | | ^1B2 | 2 | 0.4891031 | 13.30917 | 107345.728 | 97.77 | | ^1B2 | 3 | 0.7371414 | 20.05864 | 161783.845 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2201619 | 5.99091 | 48319.944 | 99.68 | | ^3B2 | 2 | 0.4120687 | 11.21296 | 90438.616 | 99.59 | | ^3B2 | 3 | 0.7264790 | 19.76850 | 159443.707 | 99.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5955047 | 16.20451 | 130698.166 | 95.77 | | ^1A2 | 2 | 0.8405485 | 22.87249 | 184479.077 | 94.94 | | ^1A2 | 3 | 0.8417463 | 22.90508 | 184741.957 | 96.09 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5690186 | 15.48378 | 124885.143 | 99.66 | | ^3A2 | 2 | 0.8284570 | 22.54346 | 181825.299 | 98.72 | | ^3A2 | 3 | 0.8400406 | 22.85867 | 184367.606 | 98.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.0730702675 2 ^1A1 -122.9798566251 3 ^1A1 -122.7740861668 1 ^3A1 -123.0980324318 2 ^3A1 -123.0372434236 3 ^3A1 -122.8053848147 1 ^1B1 -123.0840067824 2 ^1B1 -122.8804886664 3 ^1B1 -122.6324503558 1 ^3B1 -123.1494299324 2 ^3B1 -122.9575231409 3 ^3B1 -122.6431128057 1 ^1B2 -123.0840067824 2 ^1B2 -122.8804886664 3 ^1B2 -122.6324503558 1 ^3B2 -123.1494299324 2 ^3B2 -122.9575231409 3 ^3B2 -122.6431128057 1 ^1A2 -122.7740871297 2 ^1A2 -122.5290432683 3 ^1A2 -122.5278454998 1 ^3A2 -122.8005732098 2 ^3A2 -122.5411347686 3 ^3A2 -122.5295511649 Total SCF energy: -123.0673098534 Total RSTAR energy: -123.3695917970 Total CCSD energy: -123.3799438277 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2954742 | 8.04026 | 64849.099 | 95.98 | | ^1A1 | 2 | 0.3853004 | 10.48456 | 84563.659 | 96.21 | | ^1A1 | 3 | 0.5605928 | 15.25451 | 123035.891 | 73.91 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2725488 | 7.41643 | 59817.544 | 99.20 | | ^3A1 | 2 | 0.3342795 | 9.09621 | 73365.863 | 99.44 | | ^3A1 | 3 | 0.5644655 | 15.35989 | 123885.847 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2823120 | 7.68210 | 61960.317 | 94.58 | | ^1B1 | 2 | 0.4864520 | 13.23703 | 106763.873 | 95.23 | | ^1B1 | 3 | 0.6947969 | 18.90639 | 152490.298 | 43.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2218301 | 6.03631 | 48686.090 | 99.42 | | ^3B1 | 2 | 0.4117712 | 11.20486 | 90373.336 | 99.18 | | ^3B1 | 3 | 0.6954732 | 18.92479 | 152638.724 | 23.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2823120 | 7.68210 | 61960.317 | 94.58 | | ^1B2 | 2 | 0.4864520 | 13.23703 | 106763.873 | 95.23 | | ^1B2 | 3 | 0.6947969 | 18.90639 | 152490.298 | 43.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2218301 | 6.03631 | 48686.090 | 99.42 | | ^3B2 | 2 | 0.4117712 | 11.20486 | 90373.336 | 99.18 | | ^3B2 | 3 | 0.6954732 | 18.92479 | 152638.724 | 23.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5605938 | 15.25453 | 123036.114 | 67.87 | | ^1A2 | 2 | 0.6854144 | 18.65107 | 150431.065 | 29.47 | | ^1A2 | 3 | 0.7698634 | 20.94905 | 168965.495 | 6.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5677956 | 15.45050 | 124616.720 | 99.18 | | ^3A2 | 2 | 0.6257925 | 17.02868 | 137345.567 | 7.43 | | ^3A2 | 3 | 0.7759379 | 21.11435 | 170298.693 | 33.92 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.0844695888 2 ^1A1 -122.9946434432 3 ^1A1 -122.8193510557 1 ^3A1 -123.1073950388 2 ^3A1 -123.0456643564 3 ^3A1 -122.8154783692 1 ^1B1 -123.0976318487 2 ^1B1 -122.8934918256 3 ^1B1 -122.6851469005 1 ^3B1 -123.1581136787 2 ^3B1 -122.9681726094 3 ^3B1 -122.6844706201 1 ^1B2 -123.0976318487 2 ^1B2 -122.8934918256 3 ^1B2 -122.6851469005 1 ^3B2 -123.1581136787 2 ^3B2 -122.9681726094 3 ^3B2 -122.6844706201 1 ^1A2 -122.8193500371 2 ^1A2 -122.6945294550 3 ^1A2 -122.6100803797 1 ^3A2 -122.8121482685 2 ^3A2 -122.7541513710 3 ^3A2 -122.6040058825 Total SCF energy: -123.0673098534 Total RSTAR energy: -123.3799438277 Total CC3 energy: -123.3875596435 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2943461 | 8.00956 | 64601.497 | 95.38 | | ^1A1 | 2 | 0.3842170 | 10.45508 | 84325.880 | 95.89 | | ^1A1 | 3 | 0.5462891 | 14.86528 | 119896.588 | 61.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2718829 | 7.39831 | 59671.391 | 99.09 | | ^3A1 | 2 | 0.3347974 | 9.11030 | 73479.544 | 99.38 | | ^3A1 | 3 | 0.5640367 | 15.34822 | 123791.747 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2814628 | 7.65899 | 61773.937 | 94.00 | | ^1B1 | 2 | 0.4851856 | 13.20257 | 106485.928 | 94.37 | | ^1B1 | 3 | 0.6606722 | 17.97781 | 145000.796 | 16.57 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2221013 | 6.04368 | 48745.604 | 99.36 | | ^3B1 | 2 | 0.4116185 | 11.20071 | 90339.808 | 99.07 | | ^3B1 | 3 | 0.6522531 | 17.74871 | 143153.007 | 9.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2814628 | 7.65899 | 61773.937 | 94.00 | | ^1B2 | 2 | 0.4851856 | 13.20257 | 106485.928 | 94.37 | | ^1B2 | 3 | 0.6606722 | 17.97781 | 145000.796 | 16.57 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2221013 | 6.04368 | 48745.604 | 99.36 | | ^3B2 | 2 | 0.4116185 | 11.20071 | 90339.808 | 99.07 | | ^3B2 | 3 | 0.6522531 | 17.74871 | 143153.007 | 9.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5462874 | 14.86524 | 119896.227 | 53.50 | | ^1A2 | 2 | 0.6598454 | 17.95531 | 144819.335 | 40.92 | | ^1A2 | 3 | 0.7355732 | 20.01597 | 161439.665 | 3.03 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5675026 | 15.44253 | 124552.429 | 99.05 | | ^3A2 | 2 | 0.5872890 | 15.98095 | 128895.027 | 5.18 | | ^3A2 | 3 | 0.7430696 | 20.21995 | 163084.918 | 17.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.0932135617 2 ^1A1 -123.0033426599 3 ^1A1 -122.8412705890 1 ^3A1 -123.1156767772 2 ^3A1 -123.0527622035 3 ^3A1 -122.8235229367 1 ^1B1 -123.1060968730 2 ^1B1 -122.9023740494 3 ^1B1 -122.7268873990 1 ^3B1 -123.1654583288 2 ^3B1 -122.9759411869 3 ^3B1 -122.7353065451 1 ^1B2 -123.1060968730 2 ^1B2 -122.9023740494 3 ^1B2 -122.7268873990 1 ^3B2 -123.1654583288 2 ^3B2 -122.9759411869 3 ^3B2 -122.7353065451 1 ^1A2 -122.8412722334 2 ^1A2 -122.7277141944 3 ^1A2 -122.6519864016 1 ^3A2 -122.8200570158 2 ^3A2 -122.8002706816 3 ^3A2 -122.6444900777 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11458.788 1219.501 Date and time (Linux) : Wed Oct 9 18:08:58 2019 Host name : nazare040.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 11 minutes 0 seconds Total wall time used in DALTON: 20 minutes 20 seconds Date and time (Linux) : Wed Oct 9 18:08:58 2019 Host name : nazare040.cluster