************************************************************************ *************** 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 15:41:01 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 1.500 ******************************************************************* *********** 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 0.55032385 Isotope 1 5 : 0.00000000 0.00000000 -0.94967615 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 -0.9496761465 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5503238535 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 : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.391663 0.000000 1.000000 0.000000 IC 4.391663 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 115076.92 MHz ( 3.838553 cm-1) @ Nuclear repulsion energy : 30.000000000000 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 0.20453395 0.51987341 1.73411103 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 0.60 seconds Total CPU time used in HERMIT: 0.63 seconds Total wall time used in HERMIT: 0.17 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 -26.390174 -7.796950 -1.794735 -0.756209 -0.336197 -0.110835 Huckel EWMO eigenvalues for symmetry : 2 -0.829526 -0.210374 Huckel EWMO eigenvalues for symmetry : 3 -0.829526 -0.210374 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:41:01 2019 Host name : nazare078.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 -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 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -122.797055438 4.18D+00 -1.23D+02 5 1 1 0 Virial theorem: -V/T = 1.978847 @ MULPOP B 0.02; F -0.02; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.370855506 1.24D+00 -5.74D-01 5 1 1 0 Virial theorem: -V/T = 1.951765 @ MULPOP B -0.45; F 0.45; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.413975962 2.83D-01 -4.31D-02 5 1 1 0 Virial theorem: -V/T = 1.968052 @ MULPOP B -0.57; F 0.57; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -123.418569420 7.79D-02 -4.59D-03 5 1 1 0 Virial theorem: -V/T = 1.965201 @ MULPOP B -0.54; F 0.54; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -123.419062027 1.64D-02 -4.93D-04 5 1 1 0 Virial theorem: -V/T = 1.965768 @ MULPOP B -0.56; F 0.56; ----------------------------------------------------------------------------- @ 6 -123.419106935 3.14D-03 -4.49D-05 5 1 1 0 Virial theorem: -V/T = 1.965705 @ MULPOP B -0.56; F 0.56; ----------------------------------------------------------------------------- @ 7 -123.419108678 5.21D-04 -1.74D-06 5 1 1 0 Virial theorem: -V/T = 1.965724 @ MULPOP B -0.56; F 0.56; ----------------------------------------------------------------------------- @ 8 -123.419108714 6.35D-05 -3.55D-08 5 1 1 0 Virial theorem: -V/T = 1.965721 @ MULPOP B -0.56; F 0.56; ----------------------------------------------------------------------------- @ 9 -123.419108714 7.34D-06 -5.00D-10 5 1 1 0 Virial theorem: -V/T = 1.965721 @ MULPOP B -0.56; F 0.56; ----------------------------------------------------------------------------- @ 10 -123.419108714 8.25D-07 -4.83D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.419108714453 8.25D-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 -26.46129772 -7.65850781 -1.94785902 -1.00276679 -0.35431406 0.15037928 0.24344491 0.54481733 0.54551700 0.76449602 0.93700031 0.95912755 1.62307891 1.73903551 1.99279764 2.04777842 2.39076343 2.51994910 2.98547299 3.33146742 3.69260199 4.82722177 5.34635667 6.60662850 7.45090242 2 B1 -0.99715081 0.14385117 0.40506334 0.69726219 0.91784704 1.23257420 1.93138502 2.10336065 2.40043252 2.63376184 3.42324596 5.76572080 7.24290814 7.78217365 9.02346012 10.59510700 3 B2 -0.99715081 0.14385117 0.40506334 0.69726219 0.91784704 1.23257420 1.93138502 2.10336065 2.40043252 2.63376184 3.42324596 5.76572080 7.24290814 7.78217365 9.02346012 10.59510700 4 A2 0.54551700 1.73903551 2.04777842 2.98547299 7.45090242 9.10035635 E(LUMO) : 0.14385117 au (symmetry 2) - E(HOMO) : -0.35431406 au (symmetry 1) ------------------------------------------ gap : 0.49816523 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.377 0.075 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.419108714453 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -153.419108714453 @ Final gradient norm: 0.000000825490 Date and time (Linux) : Wed Oct 9 15:41:01 2019 Host name : nazare078.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 0.0016 0.9907 -0.0760 0.0396 -0.0061 0.0248 0.1028 2 B :s 0.0055 0.0038 0.5284 -0.4929 -0.6875 -0.0006 0.0791 3 B :s 0.0008 0.0183 -0.0238 0.0138 0.0487 -0.7384 -0.6117 4 B :s -0.0029 -0.0047 -0.1970 0.2120 -0.3275 2.8654 3.3743 5 B :pz 0.0003 0.0736 0.6255 -0.7161 0.6585 0.2560 0.2975 6 B :pz 0.0033 -0.0503 -0.2488 0.2836 -0.1722 -0.6301 0.8451 7 B :pz -0.0001 -0.0249 -0.2218 0.2616 -0.1179 0.9779 -1.1491 8 B :dxx 0.0000 -0.0022 -0.0147 0.0106 -0.0052 -0.0712 -0.1277 9 B :dyy 0.0000 -0.0022 -0.0147 0.0106 -0.0052 -0.0712 -0.1277 10 B :dzz -0.0001 0.0076 0.0390 -0.0390 0.0227 -0.0928 -0.0719 11 B :dxx 0.0003 0.0001 -0.0203 0.0173 0.0054 -0.4829 -0.6558 12 B :dyy 0.0003 0.0001 -0.0203 0.0173 0.0054 -0.4829 -0.6558 13 B :dzz 0.0006 0.0006 0.0059 -0.0125 0.0306 -0.4049 -0.6763 14 B :fxxz -0.0002 0.0017 0.0092 -0.0130 0.0041 0.0587 -0.0516 15 B :fyyz -0.0002 0.0017 0.0092 -0.0130 0.0041 0.0587 -0.0516 16 B :fzzz -0.0003 0.0034 0.0176 -0.0196 0.0089 0.0673 -0.0543 17 F :s 0.9940 -0.0116 -0.0255 0.0188 -0.0012 -0.0075 -0.0058 18 F :s -0.0168 0.0070 0.8953 0.2749 0.1508 -0.1820 0.0728 19 F :s 0.0088 -0.0072 -0.0193 0.0210 -0.0108 0.0554 -0.0393 20 F :s -0.0065 0.0109 -0.3449 0.3867 0.0366 -0.5367 -0.1751 21 F :pz -0.0045 -0.0438 -0.2914 1.0539 -0.0694 -0.1393 -0.0495 22 F :pz 0.0027 0.0398 0.1241 -0.1545 0.0406 -0.0535 0.1069 23 F :pz 0.0029 0.0128 0.1401 -0.1978 0.0499 -0.1065 0.3378 27 F :dxx 0.0031 -0.0071 -0.0116 0.0201 -0.0126 0.0281 -0.0264 28 F :dyy 0.0031 -0.0071 -0.0116 0.0201 -0.0126 0.0281 -0.0264 29 F :dzz 0.0028 -0.0054 0.0019 0.0063 -0.0019 0.0745 -0.0569 32 F :fzzz -0.0000 -0.0032 -0.0107 0.0124 -0.0037 -0.0015 -0.0023 Orbital 8 9 10 11 12 13 14 1 B :s 0.0820 -0.0000 0.1021 -0.0544 0.3473 -0.1571 -0.0000 2 B :s 0.6016 0.0000 0.9254 -0.1673 1.9601 -0.3520 0.0000 3 B :s -1.0245 0.0000 -2.1668 0.7268 0.0170 3.0841 0.0000 4 B :s 1.3074 -0.0000 3.6083 -1.3682 0.7411 -1.4744 -0.0000 5 B :pz 0.2421 0.0000 -0.0758 1.2372 -1.1128 -1.1869 0.0000 6 B :pz -2.3637 0.0000 -3.4232 -3.9336 3.7991 6.2757 0.0000 7 B :pz 0.5719 0.0000 0.2184 -0.8842 -0.5457 -0.1483 0.0000 8 B :dxx -0.0362 0.0220 -0.2448 0.1493 -0.0927 -0.0527 0.2308 9 B :dyy -0.0362 -0.0220 -0.2448 0.1493 -0.0927 -0.0527 -0.2308 10 B :dzz -0.0916 -0.0000 -0.3445 -0.0508 -0.0660 0.6681 -0.0000 11 B :dxx -0.6991 -0.5077 -0.9860 0.5499 -0.6790 0.7535 -0.1851 12 B :dyy -0.6991 0.5077 -0.9860 0.5499 -0.6790 0.7535 0.1851 13 B :dzz 0.0300 0.0000 -2.3167 -0.9121 -0.4020 0.7212 0.0000 14 B :fxxz 0.1658 -0.0237 0.1636 0.2761 -0.2792 -0.5485 0.3613 15 B :fyyz 0.1658 0.0237 0.1636 0.2761 -0.2792 -0.5485 -0.3613 16 B :fzzz 0.2229 -0.0000 0.0910 0.1410 -0.3024 -0.5730 -0.0000 17 F :s 0.0387 0.0000 0.0299 0.1412 -0.0527 -0.0283 -0.0000 18 F :s 0.2718 0.0000 0.3066 0.3460 -0.4801 0.2421 -0.0000 19 F :s -0.0777 0.0000 0.0734 -0.1276 -0.5168 0.3871 0.0000 20 F :s 0.4759 -0.0000 3.6475 2.3204 1.5983 -5.5806 -0.0000 21 F :pz -0.1114 -0.0000 0.2282 -0.1241 -0.1434 -0.5950 -0.0000 22 F :pz -0.4374 0.0000 -0.2418 -0.9654 0.2867 1.2777 0.0000 23 F :pz -0.1005 -0.0000 0.1234 3.0004 0.3066 1.0778 -0.0000 24 F :dxx -0.0104 -0.0062 0.0070 -0.0327 -0.0433 0.0311 0.0158 25 F :dyy -0.0104 0.0062 0.0070 -0.0327 -0.0433 0.0311 -0.0158 26 F :dzz -0.0079 -0.0000 0.0047 0.0002 -0.0468 0.0527 -0.0000 27 F :dxx -0.0963 -0.0093 0.0186 -0.0938 -0.3411 0.4111 0.1215 28 F :dyy -0.0963 0.0093 0.0186 -0.0938 -0.3411 0.4111 -0.1215 29 F :dzz 0.0645 0.0000 0.0733 -0.1010 -0.5270 0.0036 0.0000 30 F :fxxz 0.0171 0.0025 -0.0030 0.0504 -0.0051 -0.0362 0.0107 31 F :fyyz 0.0171 -0.0025 -0.0030 0.0504 -0.0051 -0.0362 -0.0107 32 F :fzzz 0.0099 0.0000 0.0073 0.0535 0.0029 -0.0359 0.0000 Orbital 15 1 B :s 0.2804 2 B :s 0.2378 3 B :s -4.1448 4 B :s 2.8340 5 B :pz 0.0698 6 B :pz -4.7653 7 B :pz -0.0609 8 B :dxx -0.6874 9 B :dyy -0.6874 10 B :dzz -0.6704 11 B :dxx -0.9866 12 B :dyy -0.9866 13 B :dzz -2.3609 14 B :fxxz 0.1717 15 B :fyyz 0.1717 16 B :fzzz -0.1634 17 F :s -0.0640 18 F :s -0.3798 19 F :s -0.5143 20 F :s 11.2168 21 F :pz -0.2697 22 F :pz -0.2337 23 F :pz -0.9274 24 F :dxx -0.0334 25 F :dyy -0.0334 26 F :dzz -0.0414 27 F :dxx -0.3641 28 F :dyy -0.3641 29 F :dzz -0.6018 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.5535 -0.3812 0.3795 -0.3597 -1.7905 -3.2116 0.0000 2 B :px 0.2730 0.6984 1.8786 2.9836 1.3173 7.1488 -0.0000 3 B :px 0.1805 -1.0739 -0.9561 -0.2376 -0.1922 0.5465 -0.0000 4 B :dxz -0.0555 0.0474 0.0939 0.0879 -0.1289 0.6048 0.0000 5 B :dxz -0.0008 -0.0262 -0.2694 1.8449 -1.2619 1.0105 -0.0000 6 B :fxxx -0.0052 -0.0584 -0.1105 -0.1545 -0.1893 -0.4578 -0.2041 7 B :fxyy -0.0052 -0.0584 -0.1105 -0.1545 -0.1893 -0.4578 0.6122 8 B :fxzz -0.0169 -0.0439 -0.1033 0.0135 -0.2709 -0.1526 0.0000 9 F :px -0.9313 0.2895 -0.2589 -0.3034 -0.0711 0.4606 -0.0000 10 F :px 0.0531 -0.0999 -0.0609 -0.4312 -0.8242 -0.0926 0.0000 11 F :px 0.0798 0.1252 -0.3559 -1.6664 2.9312 -2.9386 0.0000 12 F :dxz 0.0175 -0.0017 -0.0144 -0.0100 0.0323 -0.0147 0.0000 13 F :dxz 0.0283 0.0191 0.0327 0.1336 0.0250 0.4820 -0.0000 14 F :fxxx -0.0026 0.0072 0.0014 0.0235 0.0610 -0.0016 -0.0004 15 F :fxyy -0.0026 0.0072 0.0014 0.0235 0.0610 -0.0016 0.0013 16 F :fxzz -0.0132 0.0065 -0.0068 0.0143 0.0503 -0.0443 -0.0000 Orbital 8 9 10 11 1 B :px 0.7375 0.2210 0.3224 -3.1507 2 B :px 0.0382 5.0556 -1.9860 0.3195 3 B :px -0.0329 -0.7243 0.1884 0.8979 4 B :dxz -0.4941 0.4818 0.9867 -1.4280 5 B :dxz 1.2977 0.4059 0.2100 -0.7525 6 B :fxxx -0.0060 -0.8329 0.2209 0.0526 7 B :fxyy -0.0060 -0.8329 0.2209 0.0526 8 B :fxzz 0.7618 -0.2417 1.1327 -0.4993 9 F :px 0.3702 0.2676 -0.1645 1.8667 10 F :px -0.5839 -1.2172 -1.3872 -1.7519 11 F :px -1.9471 -0.7400 -0.3070 1.9655 12 F :dxz 0.0110 -0.0337 -0.0187 0.0073 13 F :dxz 0.3289 0.0543 -0.2779 -1.4684 14 F :fxxx 0.0241 0.0605 0.0422 0.1786 15 F :fxyy 0.0241 0.0605 0.0422 0.1786 16 F :fxzz 0.0308 0.0456 0.0230 0.2103 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.5535 -0.3812 0.3795 -0.3597 -1.7905 -3.2116 -0.0000 2 B :py 0.2730 0.6984 1.8786 2.9836 1.3173 7.1488 -0.0000 3 B :py 0.1805 -1.0739 -0.9561 -0.2376 -0.1922 0.5465 -0.0000 4 B :dyz -0.0555 0.0474 0.0939 0.0879 -0.1289 0.6048 -0.0000 5 B :dyz -0.0008 -0.0262 -0.2694 1.8449 -1.2619 1.0105 -0.0000 6 B :fxxy -0.0052 -0.0584 -0.1105 -0.1545 -0.1893 -0.4578 0.6122 7 B :fyyy -0.0052 -0.0584 -0.1105 -0.1545 -0.1893 -0.4578 -0.2041 8 B :fyzz -0.0169 -0.0439 -0.1033 0.0135 -0.2709 -0.1526 -0.0000 9 F :py -0.9313 0.2895 -0.2589 -0.3034 -0.0711 0.4606 -0.0000 10 F :py 0.0531 -0.0999 -0.0609 -0.4312 -0.8242 -0.0926 0.0000 11 F :py 0.0798 0.1252 -0.3559 -1.6664 2.9312 -2.9386 0.0000 12 F :dyz 0.0175 -0.0017 -0.0144 -0.0100 0.0323 -0.0147 0.0000 13 F :dyz 0.0283 0.0191 0.0327 0.1336 0.0250 0.4820 -0.0000 14 F :fxxy -0.0026 0.0072 0.0014 0.0235 0.0610 -0.0016 0.0013 15 F :fyyy -0.0026 0.0072 0.0014 0.0235 0.0610 -0.0016 -0.0004 16 F :fyzz -0.0132 0.0065 -0.0068 0.0143 0.0503 -0.0443 -0.0000 Orbital 8 9 10 11 1 B :py 0.7375 0.2210 0.3224 -3.1507 2 B :py 0.0382 5.0556 -1.9860 0.3195 3 B :py -0.0329 -0.7243 0.1884 0.8979 4 B :dyz -0.4941 0.4818 0.9867 -1.4280 5 B :dyz 1.2977 0.4059 0.2100 -0.7525 6 B :fxxy -0.0060 -0.8329 0.2209 0.0526 7 B :fyyy -0.0060 -0.8329 0.2209 0.0526 8 B :fyzz 0.7618 -0.2417 1.1327 -0.4993 9 F :py 0.3702 0.2676 -0.1645 1.8667 10 F :py -0.5839 -1.2172 -1.3872 -1.7519 11 F :py -1.9471 -0.7400 -0.3070 1.9655 12 F :dyz 0.0110 -0.0337 -0.0187 0.0073 13 F :dyz 0.3289 0.0543 -0.2779 -1.4684 14 F :fxxy 0.0241 0.0605 0.0422 0.1786 15 F :fyyy 0.0241 0.0605 0.0422 0.1786 16 F :fyzz 0.0308 0.0456 0.0230 0.2103 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0441 0.4616 0.9673 0.7571 0.3722 0.2899 2 B :dxy -1.0155 -0.3702 -0.5348 0.0165 -0.1096 0.0683 3 B :fxyz -0.0474 0.7225 -0.5874 0.9287 0.2212 0.3380 4 F :dxy -0.0123 0.0316 -0.0039 0.0146 -0.2889 1.1659 5 F :dxy -0.0186 0.2430 0.1807 -1.4160 -0.1095 -0.9445 6 F :fxyz 0.0050 0.0214 -0.0175 0.0069 1.0141 0.3394 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:41:01 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -123.7610256955399848 Iter. 1: Coupled cluster CC2 energy : -123.7609844823193157 Iter. 2: Coupled cluster CC2 energy : -123.7627808594215395 Iter. 3: Coupled cluster CC2 energy : -123.7630022562520224 Iter. 4: Coupled cluster CC2 energy : -123.7629411802384283 Iter. 5: Coupled cluster CC2 energy : -123.7629385273887834 Iter. 6: Coupled cluster CC2 energy : -123.7629412848762627 Iter. 7: Coupled cluster CC2 energy : -123.7629410665443999 Iter. 8: Coupled cluster CC2 energy : -123.7629410125889962 Iter. 9: Coupled cluster CC2 energy : -123.7629410246590851 Iter. 10: Coupled cluster CC2 energy : -123.7629410287222811 CC2 energy converged to within 0.10D-07 is -123.762941028722 Final 2-norm of the CC vector function: 1.65965740D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.4191087145 Total MP2 energy: -123.7610256955 Total CC2 energy: -123.7629410287 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3032589637 8.2520961772 2 0.3922528072 10.6737418448 3 0.6378166096 17.3558728181 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.459682064992975 @@ 1 2 -123.370688221497417 @@ 1 3 -123.125124419167278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4720 % Double Excitation Contribution : 2.5280 % ||T1||/||T2|| : 6.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.978534 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.075883 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.067918 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.046858 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.035424 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.037790 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.037790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197456 Printed all double excitations greater than 0.031799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1223 % Double Excitation Contribution : 1.8777 % ||T1||/||T2|| : 7.2289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.980992 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.035902 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.087006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198113 Printed all double excitations greater than 0.027406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6757 % Double Excitation Contribution : 2.3243 % ||T1||/||T2|| : 6.4826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.978259 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.037936 | | 1 1 1 1 | 3 2 5 5 | 111 110 | 6215 | 0.043194 | | 1 1 1 1 | 5 3 5 5 | 113 111 | 6439 | -0.036753 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.036291 | | 2 2 1 1 | 3 1 5 5 | 63 61 | 15709 | 0.030778 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.036291 | | 3 3 1 1 | 3 1 5 5 | 63 61 | 21595 | 0.030778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197662 Printed all double excitations greater than 0.030491 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2768365657 7.5331061521 2 0.3349509450 9.1144788550 3 0.5661270837 15.4051015863 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.486104463042466 @@ 1 2 -123.427990083753357 @@ 1 3 -123.196813945019485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4881 % Double Excitation Contribution (+/-): 0.0952 % / 0.4167 % ||T1||/||T2|| : 13.9412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.966767 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031089 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.028351 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.017379 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.017379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6977 % Double Excitation Contribution (+/-): 0.0413 % / 0.2610 % ||T1||/||T2|| : 18.1602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.976264 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.026425 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.013590 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.014062 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.017319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199697 Printed all double excitations greater than 0.010996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5638 % Double Excitation Contribution (+/-): 0.0725 % / 0.3637 % ||T1||/||T2|| : 15.1083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.974010 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.015360 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.031142 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.023091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199563 Printed all double excitations greater than 0.013209 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 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 0.2852528299 7.7621243517 2 0.4707179961 12.8088882476 3 0.7440359682 20.2462485966 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.477688198809446 @@ 2 2 -123.292223032578207 @@ 2 3 -123.018905060527288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9294 % Double Excitation Contribution : 3.0706 % ||T1||/||T2|| : 5.6184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.978322 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.076886 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.084809 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.063907 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.036938 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.036938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196905 Printed all double excitations greater than 0.035046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6472 % Double Excitation Contribution : 2.3528 % ||T1||/||T2|| : 6.4422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.974179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.055031 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.067636 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.031878 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.031610 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.031610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.030678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3679 % Double Excitation Contribution : 4.6321 % ||T1||/||T2|| : 4.5375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 63 | | 0.961150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089407 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.087822 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.061482 | | 1 1 2 1 | 4 15 1 4 | 79 96 | 10339 | 0.046076 | | 1 1 2 1 | 5 15 1 4 | 80 96 | 10340 | 0.058747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043045 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 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 0.2110751846 5.7436479441 2 0.4044371287 11.0052940991 3 0.7308286128 19.8868581739 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.551865844169441 @@ 2 2 -123.358503899975943 @@ 2 3 -123.032112415947239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6823 % Double Excitation Contribution (+/-): 0.0526 % / 0.2651 % ||T1||/||T2|| : 17.7124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.898526 | | 2 1 | 2 5 | 62 | | -0.430806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.017018 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022782 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.014443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199682 Printed all double excitations greater than 0.011274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5660 % Double Excitation Contribution (+/-): 0.0689 % / 0.3650 % ||T1||/||T2|| : 15.1469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.423577 | | 2 1 | 2 5 | 62 | | 0.895232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.017656 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.014538 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.022394 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021515 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.017568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199566 Printed all double excitations greater than 0.013175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5343 % Double Excitation Contribution (+/-): 0.0834 % / 0.3823 % ||T1||/||T2|| : 14.6195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 63 | | 0.987565 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 15 1 4 | 79 96 | (-) 10339 | -0.019865 | | 1 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.024198 | | 1 1 2 1 | 6 15 1 4 | 81 96 | (-) 10341 | 0.018154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013648 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 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 0.2852528299 7.7621243517 2 0.4707179961 12.8088882476 3 0.7440359682 20.2462485966 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.477688198809446 @@ 3 2 -123.292223032578207 @@ 3 3 -123.018905060527302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9294 % Double Excitation Contribution : 3.0706 % ||T1||/||T2|| : 5.6184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.978322 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.076886 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.084809 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.063907 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.036938 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.036938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196905 Printed all double excitations greater than 0.035046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6472 % Double Excitation Contribution : 2.3528 % ||T1||/||T2|| : 6.4422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.974179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.055031 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.067636 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.031878 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.031610 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.031610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.030678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3679 % Double Excitation Contribution : 4.6321 % ||T1||/||T2|| : 4.5375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 63 | | 0.961150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089407 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.087822 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.061482 | | 4 1 2 1 | 4 15 1 4 | 79 96 | 10339 | 0.046076 | | 4 1 2 1 | 5 15 1 4 | 80 96 | 10340 | 0.058747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043045 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 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 0.2110751846 5.7436479441 2 0.4044371287 11.0052940991 3 0.7308286128 19.8868581739 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.551865844169441 @@ 3 2 -123.358503899975943 @@ 3 3 -123.032112415947267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6823 % Double Excitation Contribution (+/-): 0.0526 % / 0.2651 % ||T1||/||T2|| : 17.7124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.898526 | | 3 1 | 2 5 | 62 | | -0.430806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.017018 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022782 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.014443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199682 Printed all double excitations greater than 0.011274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5660 % Double Excitation Contribution (+/-): 0.0689 % / 0.3650 % ||T1||/||T2|| : 15.1469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.423577 | | 3 1 | 2 5 | 62 | | 0.895232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.017656 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.014538 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.022394 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021515 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.017568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199566 Printed all double excitations greater than 0.013175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5343 % Double Excitation Contribution (+/-): 0.0834 % / 0.3823 % ||T1||/||T2|| : 14.6195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 63 | | 0.987565 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 15 1 4 | 79 96 | (-) 10339 | -0.019865 | | 4 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.024198 | | 4 1 2 1 | 6 15 1 4 | 81 96 | (-) 10341 | 0.018154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013648 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5982157603 16.2782788949 2 0.7895122720 21.4837217712 3 0.7895317453 21.4842516661 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.164725268388835 @@ 4 2 -122.973428756748561 @@ 4 3 -122.973409283468001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5599 % Double Excitation Contribution : 4.4401 % ||T1||/||T2|| : 4.6392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.976856 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.122790 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.059439 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.059443 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.055620 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.058478 | | 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | -0.071690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195509 Printed all double excitations greater than 0.042143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1207 % Double Excitation Contribution : 3.8793 % ||T1||/||T2|| : 4.9777 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 | 46 | | 0.635104 | | 2 3 | 2 1 | 47 | | -0.245640 | | 3 2 | 1 1 | 31 | | -0.643219 | | 3 2 | 2 1 | 32 | | 0.248612 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 3 | 62 31 | 3302 | -0.008029 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.021092 | | 3 2 1 1 | 1 2 3 5 | 31 62 | 6619 | 0.007924 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.020678 | | 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | -0.019652 | | 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | 0.015580 | | 1 2 3 1 | 3 1 1 3 | 84 31 | 3324 | -0.012346 | | 1 2 3 1 | 8 1 1 3 | 89 31 | 3329 | 0.007889 | | 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | -0.012341 | | 1 2 3 1 | 25 1 1 3 | 106 31 | 3346 | 0.007881 | | 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | -0.019450 | | 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | 0.015403 | | 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | 0.019608 | | 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | -0.015564 | | 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | 0.012194 | | 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | -0.019406 | | 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | 0.015387 | | 3 1 1 2 | 1 15 3 1 | 31 90 | 9643 | -0.012190 | | 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | 0.011908 | | 4 1 1 1 | 1 3 5 4 | 25 84 | 16669 | 0.008189 | | 4 1 1 1 | 3 3 5 4 | 27 84 | 16671 | -0.009792 | | 4 1 1 1 | 6 4 1 4 | 6 85 | 16710 | 0.012388 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.031409 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.013260 | | 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | -0.011958 | | 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.024420 | | 4 1 1 1 | 2 4 5 4 | 26 85 | 16730 | -0.010299 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.037200 | | 4 1 1 1 | 2 5 1 4 | 2 86 | 16766 | -0.024337 | | 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | -0.028213 | | 4 1 1 1 | 4 5 1 4 | 4 86 | 16768 | -0.021296 | | 4 1 1 1 | 5 5 1 4 | 5 86 | 16769 | 0.016976 | | 4 1 1 1 | 4 5 2 4 | 10 86 | 16774 | 0.010757 | | 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | -0.012869 | | 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | -0.009957 | | 4 1 1 1 | 6 7 1 4 | 6 88 | 16890 | 0.011040 | | 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | -0.020826 | | 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | -0.014252 | | 4 1 1 1 | 5 18 2 5 | 11 126 | 19175 | 0.014785 | | 4 1 1 1 | 6 18 2 5 | 12 126 | 19176 | -0.020528 | | 4 1 1 1 | 1 18 3 5 | 13 126 | 19177 | -0.011354 | | 4 1 1 1 | 2 18 3 5 | 14 126 | 19178 | -0.010174 | | 4 1 1 1 | 3 18 4 5 | 21 126 | 19185 | -0.012230 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.036713 | | 4 1 1 1 | 2 19 1 5 | 2 127 | 19226 | 0.024026 | | 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | 0.027857 | | 4 1 1 1 | 4 19 1 5 | 4 127 | 19228 | 0.021029 | | 4 1 1 1 | 5 19 1 5 | 5 127 | 19229 | -0.016772 | | 4 1 1 1 | 4 19 2 5 | 10 127 | 19234 | -0.010623 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.036685 | | 4 1 1 1 | 5 19 3 5 | 17 127 | 19241 | 0.025545 | | 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | 0.030115 | | 4 1 1 1 | 1 19 4 5 | 19 127 | 19243 | 0.023881 | | 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | -0.019360 | | 4 1 1 1 | 1 19 5 5 | 25 127 | 19249 | -0.011874 | | 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | 0.012711 | | 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | 0.009830 | | 4 1 1 1 | 3 21 4 5 | 21 129 | 19365 | -0.010906 | | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.008857 | | 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | -0.013777 | | 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | -0.007907 | | 4 1 1 1 | 5 22 1 5 | 5 130 | 19409 | 0.008394 | | 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | -0.011857 | | 3 1 2 1 | 1 3 1 4 | 31 84 | 16675 | 0.009906 | | 3 1 2 1 | 2 3 1 4 | 32 84 | 16676 | -0.012559 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.009011 | | 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | 0.013961 | | 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | 0.008007 | | 3 1 2 1 | 5 7 1 4 | 35 88 | 16919 | -0.008498 | | 3 1 2 1 | 10 17 1 5 | 40 125 | 19144 | -0.008085 | | 3 1 2 1 | 12 17 1 5 | 42 125 | 19146 | 0.009668 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.031008 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.013094 | | 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | -0.011808 | | 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.024110 | | 3 1 2 1 | 11 18 1 5 | 41 126 | 19205 | 0.010170 | | 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | 0.021095 | | 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | 0.014434 | | 2 1 3 1 | 11 3 1 4 | 56 84 | 16700 | -0.014975 | | 2 1 3 1 | 12 3 1 4 | 57 84 | 16701 | 0.020791 | | 2 1 3 1 | 13 3 1 4 | 58 84 | 16702 | 0.011499 | | 2 1 3 1 | 14 3 1 4 | 59 84 | 16703 | 0.010304 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.037228 | | 2 1 3 1 | 2 4 1 4 | 47 85 | 16751 | -0.025895 | | 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | -0.030508 | | 2 1 3 1 | 4 4 1 4 | 49 85 | 16753 | -0.024188 | | 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | 0.019610 | | 2 1 3 1 | 10 4 1 4 | 55 85 | 16759 | 0.012027 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.010541 | | 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | 0.013966 | | 2 1 3 1 | 5 7 1 4 | 50 88 | 16934 | -0.007939 | | 2 1 3 1 | 1 17 1 5 | 46 125 | 19150 | -0.009781 | | 2 1 3 1 | 2 17 1 5 | 47 125 | 19151 | 0.012400 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.010405 | | 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | -0.013772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196082 Printed all double excitations greater than 0.007878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3364 % Double Excitation Contribution : 4.6636 % ||T1||/||T2|| : 4.5213 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 | 46 | | 0.640265 | | 2 3 | 2 1 | 47 | | -0.235205 | | 3 2 | 1 1 | 31 | | 0.642611 | | 3 2 | 2 1 | 32 | | -0.236104 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.072355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195281 Printed all double excitations greater than 0.043191 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5721572801 15.5691915767 2 0.7751421914 21.0926919872 3 0.7880556668 21.4440855276 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.190783748646993 @@ 4 2 -122.987798837334935 @@ 4 3 -122.974885361940252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6523 % Double Excitation Contribution (+/-): 0.0563 % / 0.2914 % ||T1||/||T2|| : 16.9298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.993522 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.020457 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.021464 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.019337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199652 Printed all double excitations greater than 0.011793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7491 % Double Excitation Contribution (+/-): 0.3559 % / 0.8950 % ||T1||/||T2|| : 8.8851 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 | 46 | | 0.631218 | | 2 3 | 2 1 | 47 | | -0.274779 | | 3 2 | 1 1 | 31 | | 0.631243 | | 3 2 | 2 1 | 32 | | -0.274791 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.010444 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.010430 | | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | 0.004562 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.005982 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.006201 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.006595 | | 1 2 3 1 | 3 1 1 3 | 84 31 | (-) 3324 | -0.005650 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005989 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.010486 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008534 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.010485 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008535 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005989 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | -0.004561 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.005983 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.006202 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.006594 | | 3 1 1 2 | 1 15 3 1 | 31 90 | (-) 9643 | -0.005650 | | 4 1 1 1 | 3 3 5 4 | 27 84 | (+) 16671 | 0.005019 | | 4 1 1 1 | 3 3 5 4 | 27 84 | (-) 16671 | -0.004736 | | 4 1 1 1 | 6 4 1 4 | 6 85 | (+) 16710 | -0.005376 | | 4 1 1 1 | 6 4 1 4 | 6 85 | (-) 16710 | 0.005997 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.005580 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.011778 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.014701 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.009436 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.006324 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.005832 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.008337 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.011695 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.004985 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.015213 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.005965 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.010871 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.012796 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.013308 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.009675 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.010181 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | -0.008619 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.008109 | | 4 1 1 1 | 4 5 2 4 | 10 86 | (+) 16774 | -0.005599 | | 4 1 1 1 | 4 5 2 4 | 10 86 | (-) 16774 | 0.005195 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.006596 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.006555 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.004900 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | -0.008120 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | 0.005664 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | 0.004678 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.009297 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.010114 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.006242 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.006953 | | 4 1 1 1 | 5 18 2 5 | 11 126 | (+) 19175 | 0.007027 | | 4 1 1 1 | 5 18 2 5 | 11 126 | (-) 19175 | -0.007208 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | -0.008707 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | 0.009997 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.004864 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.005534 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.005053 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.004998 | | 4 1 1 1 | 3 18 4 5 | 21 126 | (+) 19185 | -0.005375 | | 4 1 1 1 | 3 18 4 5 | 21 126 | (-) 19185 | 0.005997 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.015213 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.010870 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.013307 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.010181 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.008109 | | 4 1 1 1 | 4 19 2 5 | 10 127 | (-) 19234 | 0.005194 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.017382 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.012316 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.014752 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.011748 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.009876 | | 4 1 1 1 | 1 19 5 5 | 25 127 | (-) 19249 | 0.005977 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.006597 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.006556 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.004901 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | -0.008119 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | 0.005664 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.004678 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.004639 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.006382 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.004531 | | 4 1 1 1 | 5 22 1 5 | 5 130 | (-) 19409 | -0.004609 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.009676 | | 3 1 2 1 | 1 3 1 4 | 31 84 | (+) 16675 | -0.004808 | | 3 1 2 1 | 1 3 1 4 | 31 84 | (-) 16675 | 0.004794 | | 3 1 2 1 | 2 3 1 4 | 32 84 | (+) 16676 | 0.005700 | | 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | -0.006097 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.004640 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.006383 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.004531 | | 3 1 2 1 | 5 7 1 4 | 35 88 | (-) 16919 | -0.004609 | | 3 1 2 1 | 12 17 1 5 | 42 125 | (+) 19146 | 0.005019 | | 3 1 2 1 | 12 17 1 5 | 42 125 | (-) 19146 | -0.004736 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.005579 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.011778 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.014703 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.009437 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.006324 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.005833 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.008336 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.011694 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.004985 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.012795 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.009297 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.010115 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.006242 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.006954 | | 2 1 3 1 | 11 3 1 4 | 56 84 | (+) 16700 | 0.007027 | | 2 1 3 1 | 11 3 1 4 | 56 84 | (-) 16700 | -0.007208 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | -0.008707 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | 0.009997 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.004864 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.005534 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.005052 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.004998 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.017383 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.012318 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.014753 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.011748 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.009876 | | 2 1 3 1 | 10 4 1 4 | 55 85 | (-) 16759 | 0.005978 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.006732 | | 2 1 3 1 | 1 17 1 5 | 46 125 | (+) 19150 | -0.004808 | | 2 1 3 1 | 1 17 1 5 | 46 125 | (-) 19150 | 0.004794 | | 2 1 3 1 | 2 17 1 5 | 47 125 | (+) 19151 | 0.005700 | | 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | -0.006097 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.005964 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.006731 | | 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | 0.008619 | | 2 3 3 3 | 1 1 1 1 | 46 151 | (+) 20710 | 0.005599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.004474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4358 % Double Excitation Contribution (+/-): 0.3938 % / 1.1704 % ||T1||/||T2|| : 7.9328 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 | 46 | | 0.646516 | | 2 3 | 2 1 | 47 | | -0.250601 | | 3 2 | 1 1 | 31 | | -0.646539 | | 3 2 | 2 1 | 32 | | 0.250616 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.038184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025014 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -123.7629410287222811 Iter. 1: Coupled cluster CCSD energy : -123.7688032673387539 Iter. 2: Coupled cluster CCSD energy : -123.7741606048709571 Iter. 3: Coupled cluster CCSD energy : -123.7738062953998792 Iter. 4: Coupled cluster CCSD energy : -123.7736931080124521 Iter. 5: Coupled cluster CCSD energy : -123.7737073442442295 Iter. 6: Coupled cluster CCSD energy : -123.7737048807824181 Iter. 7: Coupled cluster CCSD energy : -123.7737052586032291 Iter. 8: Coupled cluster CCSD energy : -123.7737053887846486 Iter. 9: Coupled cluster CCSD energy : -123.7737053940110883 CCSD energy converged to within 0.10D-07 is -123.773705394011 Final 2-norm of the CC vector function: 2.02165014D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.4191087145 Total RSTAR energy: -123.7629410287 Total CCSD energy: -123.7737053940 +--------------------------------------------+ ! 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: 27462 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 0.3024088234 8.2289626822 2 0.3879354277 10.5562599712 3 0.6253337560 17.0161970929 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.471296570603613 @@ 1 2 -123.385769966333626 @@ 1 3 -123.148371638051955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9104 % Double Excitation Contribution : 4.0896 % ||T1||/||T2|| : 4.8428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.970942 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.086437 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.091967 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.079713 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.042660 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.045674 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.045674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195868 Printed all double excitations greater than 0.040446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1652 % Double Excitation Contribution : 3.8348 % ||T1||/||T2|| : 5.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.971755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.058236 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.124101 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.043423 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.044085 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.044085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196128 Printed all double excitations greater than 0.039165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9733 % Double Excitation Contribution : 26.0267 % ||T1||/||T2|| : 1.6859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.850084 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.232896 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.246574 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.232896 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.246574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.172015 Printed all double excitations greater than 0.102033 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.2780310946 7.5656109385 2 0.3371418309 9.1740958944 3 0.5665523172 15.4166727797 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.495674299371785 @@ 1 2 -123.436563563090544 @@ 1 3 -123.207153076763717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1848 % Double Excitation Contribution (+/-): 0.1015 % / 0.7137 % ||T1||/||T2|| : 11.0306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.968286 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.042102 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.037578 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.021937 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.021937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4362 % Double Excitation Contribution (+/-): 0.0415 % / 0.5223 % ||T1||/||T2|| : 13.2805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.978153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.038016 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.023193 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.018467 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023308 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.016649 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.016649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.015017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1775 % Double Excitation Contribution (+/-): 0.0762 % / 0.7463 % ||T1||/||T2|| : 10.9807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.973918 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.019638 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.046930 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.035867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018139 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2823119388 7.6820986343 2 0.4679744128 12.7342315480 3 0.6904567637 18.7882842786 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.491393455188970 @@ 2 2 -123.305730981177916 @@ 2 3 -123.083248630267249 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 : 94.6509 % Double Excitation Contribution : 5.3491 % ||T1||/||T2|| : 4.2065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.966650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.098199 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118348 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.092204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194577 Printed all double excitations greater than 0.046256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8876 % Double Excitation Contribution : 5.1124 % ||T1||/||T2|| : 4.3082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.960132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.070106 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.117846 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.057281 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.050645 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.051527 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.051527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194821 Printed all double excitations greater than 0.045221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6690 % Double Excitation Contribution : 67.3310 % ||T1||/||T2|| : 0.6966 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 | 76 | | -0.129479 | | 2 1 | 3 5 | 63 | | 0.546115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.536936 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.251298 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.168073 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.468442 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.194223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.114314 Printed all double excitations greater than 0.164111 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.2131282951 5.7995159235 2 0.4042214973 10.9994264690 3 0.6903385797 18.7850683275 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.560577098927382 @@ 2 2 -123.369483896708445 @@ 2 3 -123.083366814301016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4447 % Double Excitation Contribution (+/-): 0.0543 % / 0.5010 % ||T1||/||T2|| : 13.3821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.899517 | | 2 1 | 2 5 | 62 | | -0.425945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025835 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033722 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.014904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1488 % Double Excitation Contribution (+/-): 0.0750 % / 0.7762 % ||T1||/||T2|| : 10.7924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.415317 | | 2 1 | 2 5 | 62 | | 0.896904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024919 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.021410 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.039504 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035590 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.029911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.3874 % Double Excitation Contribution (+/-): 0.2894 % / 78.3232 % ||T1||/||T2|| : 0.5216 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 | 76 | | 0.320770 | | 2 1 | 1 4 | 46 | | 0.116511 | | 2 1 | 1 5 | 61 | | 0.097475 | | 2 1 | 3 5 | 63 | | -0.270961 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.660366 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.185131 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.196112 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.488189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.092493 Printed all double excitations greater than 0.177327 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2823119388 7.6820986343 2 0.4679744128 12.7342315480 3 0.6904567637 18.7882842786 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.491393455188970 @@ 3 2 -123.305730981177902 @@ 3 3 -123.083248630267221 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 : 94.6509 % Double Excitation Contribution : 5.3491 % ||T1||/||T2|| : 4.2065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.966650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.098199 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118348 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.092204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194577 Printed all double excitations greater than 0.046256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8876 % Double Excitation Contribution : 5.1124 % ||T1||/||T2|| : 4.3082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.960132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.070106 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.117846 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.057281 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.050645 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.051527 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.051527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194821 Printed all double excitations greater than 0.045221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6690 % Double Excitation Contribution : 67.3310 % ||T1||/||T2|| : 0.6966 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 | 82 | | -0.129479 | | 3 1 | 3 5 | 63 | | 0.546115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.536936 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.251298 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.168073 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.468442 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.194223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.114314 Printed all double excitations greater than 0.164111 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.2131282951 5.7995159235 2 0.4042214973 10.9994264690 3 0.6903385797 18.7850683275 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.560577098927382 @@ 3 2 -123.369483896708431 @@ 3 3 -123.083366814301016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4447 % Double Excitation Contribution (+/-): 0.0543 % / 0.5010 % ||T1||/||T2|| : 13.3821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.899517 | | 3 1 | 2 5 | 62 | | -0.425945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025835 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.033722 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.014904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1488 % Double Excitation Contribution (+/-): 0.0750 % / 0.7762 % ||T1||/||T2|| : 10.7924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.415317 | | 3 1 | 2 5 | 62 | | 0.896904 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024919 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.021410 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.039504 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035590 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.029911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.3874 % Double Excitation Contribution (+/-): 0.2894 % / 78.3232 % ||T1||/||T2|| : 0.5216 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 | 82 | | 0.320770 | | 3 1 | 1 4 | 46 | | 0.116511 | | 3 1 | 1 5 | 61 | | 0.097475 | | 3 1 | 3 5 | 63 | | -0.270961 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.660366 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.185131 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.196112 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.488189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.092493 Printed all double excitations greater than 0.177327 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.5546655583 15.0932176137 2 0.6756607842 18.3856651934 3 0.7511172379 20.4389397484 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.219039835755282 @@ 4 2 -123.098044609849083 @@ 4 3 -123.022588156067044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.9168 % Double Excitation Contribution : 40.0832 % ||T1||/||T2|| : 1.2226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.769590 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.425516 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.296178 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.296178 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.161303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.154812 Printed all double excitations greater than 0.126623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.3025 % Double Excitation Contribution : 60.6975 % ||T1||/||T2|| : 0.8047 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 | 46 | | 0.136966 | | 3 2 | 1 1 | 31 | | 0.136966 | | 4 1 | 1 5 | 25 | | 0.591719 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.597804 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.314890 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.314890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.125383 Printed all double excitations greater than 0.155817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7905 % Double Excitation Contribution : 86.2095 % ||T1||/||T2|| : 0.4000 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 | 46 | | -0.257605 | | 3 2 | 1 1 | 31 | | 0.257605 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.641832 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.641832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.074271 Printed all double excitations greater than 0.185698 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.5711295373 15.5412252721 2 0.6059500202 16.4887388126 3 0.7534583730 20.5026452749 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.202575856749746 @@ 4 2 -123.167755373777993 @@ 4 3 -123.020247020973713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1546 % Double Excitation Contribution (+/-): 0.0670 % / 0.7784 % ||T1||/||T2|| : 10.8298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.991577 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.021666 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.021666 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.035567 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038105 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.034503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0217 % Double Excitation Contribution (+/-): 0.3015 % / 89.6768 % ||T1||/||T2|| : 0.3337 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 | 46 | | -0.203621 | | 2 3 | 2 1 | 47 | | 0.089484 | | 3 2 | 1 1 | 31 | | 0.203621 | | 3 2 | 2 1 | 32 | | -0.089484 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.693193 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.432536 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.432536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.063314 Printed all double excitations greater than 0.189714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.6481 % Double Excitation Contribution (+/-): 0.3434 % / 32.0085 % ||T1||/||T2|| : 1.4460 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 | 46 | | 0.546491 | | 2 3 | 2 1 | 47 | | -0.168206 | | 3 2 | 1 1 | 31 | | 0.546490 | | 3 2 | 2 1 | 32 | | -0.168204 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.386686 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.386688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.164497 Printed all double excitations greater than 0.113757 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -123.7737053940110883 Iter. 1: Coupled cluster CC3 energy : -123.7817659516811091 Iter. 2: Coupled cluster CC3 energy : -123.7818384512722929 Iter. 3: Coupled cluster CC3 energy : -123.7820821802474001 Iter. 4: Coupled cluster CC3 energy : -123.7821137171700911 Iter. 5: Coupled cluster CC3 energy : -123.7821057411972987 Iter. 6: Coupled cluster CC3 energy : -123.7821062488721253 Iter. 7: Coupled cluster CC3 energy : -123.7821063320730275 Iter. 8: Coupled cluster CC3 energy : -123.7821062730958204 Iter. 9: Coupled cluster CC3 energy : -123.7821062776820895 CC3 energy converged to within 0.10D-07 is -123.782106277682 Final 2-norm of the CC vector function: 3.28309932D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.4191087145 Total RSTAR energy: -123.7737053940 Total CC3 energy: -123.7821062777 +--------------------------------------------+ ! 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: 27462 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= 0.625334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3003287592 8.1723612569 2 0.3864460948 10.5157331633 3 0.6005989563 16.3431289552 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.481777518446521 @@ 1 2 -123.395660182835499 @@ 1 3 -123.181507321410407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1868 % Double Excitation Contribution : 4.8132 % ||T1||/||T2|| : 4.4470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.967143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.097917 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.097306 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.084149 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046947 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.052110 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.052110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195127 Printed all double excitations greater than 0.043878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7620 % Double Excitation Contribution : 4.2380 % ||T1||/||T2|| : 4.7535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.970182 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.061336 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.128618 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044756 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.047744 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.047744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195716 Printed all double excitations greater than 0.041173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8996 % Double Excitation Contribution : 69.1004 % ||T1||/||T2|| : 0.6687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.536766 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.385209 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.419580 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.385209 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.419580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.111175 Printed all double excitations greater than 0.166253 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= 0.600599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300361 8.173240 2 0.386462 10.516177 3 0.600832 16.349478 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= 0.600832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300361 8.173235 2 0.386462 10.516175 3 0.600830 16.349429 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.181275788846065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1930 % Double Excitation Contribution : 4.8070 % ||T1||/||T2|| : 4.4501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.967176 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.097798 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.097254 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.084131 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046915 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.052063 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.052063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195134 Printed all double excitations greater than 0.043850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7646 % Double Excitation Contribution : 4.2354 % ||T1||/||T2|| : 4.7551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.970192 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.061314 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.128580 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044752 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.047735 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.047735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195719 Printed all double excitations greater than 0.041160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.1093 % Double Excitation Contribution : 68.8907 % ||T1||/||T2|| : 0.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.538702 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.384509 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.419038 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.384509 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.419038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.111551 Printed all double excitations greater than 0.166001 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= 0.386462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300611 8.180050 2 0.386602 10.519971 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= 0.386602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300611 8.180047 2 0.386602 10.519969 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.395504515882976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2476 % Double Excitation Contribution : 4.7524 % ||T1||/||T2|| : 4.4768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.967473 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.096825 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.096816 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.083819 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046622 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.051642 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.051642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195190 Printed all double excitations greater than 0.043600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7896 % Double Excitation Contribution : 4.2104 % ||T1||/||T2|| : 4.7698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.970289 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.061070 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.128259 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044702 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.047595 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.047595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195744 Printed all double excitations greater than 0.041039 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.300611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300704 8.182572 Converged root to diff. -0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.481402281377854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2666 % Double Excitation Contribution : 4.7334 % ||T1||/||T2|| : 4.4862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.967574 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.096484 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.096661 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.083723 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046518 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.051495 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.051495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195209 Printed all double excitations greater than 0.043513 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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= 0.566552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2765510961 7.5253381302 2 0.3374126567 9.1814654396 3 0.5657842081 15.3957714665 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.505555181561107 @@ 1 2 -123.444693620950972 @@ 1 3 -123.216322069584251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0533 % Double Excitation Contribution (+/-): 0.1206 % / 0.8261 % ||T1||/||T2|| : 10.2290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.968180 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045123 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.039637 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024914 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3589 % Double Excitation Contribution (+/-): 0.0493 % / 0.5917 % ||T1||/||T2|| : 12.4496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.040913 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.023918 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019516 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023237 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.018425 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.018425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0306 % Double Excitation Contribution (+/-): 0.0891 % / 0.8803 % ||T1||/||T2|| : 10.1074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.974056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.022747 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.051288 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.037248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019691 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= 0.565784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276551 7.525348 2 0.337413 9.181465 3 0.565784 15.395777 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 -123.216321876300739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0533 % Double Excitation Contribution (+/-): 0.1206 % / 0.8261 % ||T1||/||T2|| : 10.2290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.968180 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045123 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.039637 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024914 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3589 % Double Excitation Contribution (+/-): 0.0493 % / 0.5917 % ||T1||/||T2|| : 12.4496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.040913 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.023918 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019516 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023237 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.018425 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.018425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0306 % Double Excitation Contribution (+/-): 0.0891 % / 0.8803 % ||T1||/||T2|| : 10.1074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.974056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.022747 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.051288 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.037248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019691 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= 0.337413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276780 7.531554 2 0.337470 9.183023 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.444636394828251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0622 % Double Excitation Contribution (+/-): 0.1195 % / 0.8183 % ||T1||/||T2|| : 10.2780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.968198 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.044871 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.039484 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024722 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3640 % Double Excitation Contribution (+/-): 0.0488 % / 0.5872 % ||T1||/||T2|| : 12.4992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.040687 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.023876 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019448 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023246 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.018330 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.018330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015950 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276835 7.533070 Converged root to diff. -0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.505271028956315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0641 % Double Excitation Contribution (+/-): 0.1192 % / 0.8167 % ||T1||/||T2|| : 10.2884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.968205 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.044819 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.039455 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024685 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019348 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.690457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2807245676 7.6389040666 2 0.4662053925 12.6860940565 3 0.6506266445 17.7044516018 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.501381710066937 @@ 2 2 -123.315900885166926 @@ 2 3 -123.131479633142249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9378 % Double Excitation Contribution : 6.0622 % ||T1||/||T2|| : 3.9365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.963003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.110071 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.124120 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.096130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.193843 Printed all double excitations greater than 0.049243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8588 % Double Excitation Contribution : 6.1412 % ||T1||/||T2|| : 3.9094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.955163 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084932 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.132303 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.066325 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.053189 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.053756 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.053756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193762 Printed all double excitations greater than 0.049563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2345 % Double Excitation Contribution : 86.7655 % ||T1||/||T2|| : 0.3906 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 | 76 | | -0.123365 | | 2 1 | 1 5 | 61 | | 0.074497 | | 2 1 | 3 5 | 63 | | 0.329771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.666286 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.562104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.072759 Printed all double excitations greater than 0.186296 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= 0.650627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280765 7.640008 2 0.466259 12.687557 3 0.651197 17.719963 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= 0.651197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280765 7.639994 2 0.466258 12.687538 3 0.651189 17.719746 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.130917581670133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9477 % Double Excitation Contribution : 6.0523 % ||T1||/||T2|| : 3.9399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.963056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.109878 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.124044 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.096080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.193853 Printed all double excitations greater than 0.049203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8712 % Double Excitation Contribution : 6.1288 % ||T1||/||T2|| : 3.9136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.955228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084666 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.132137 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.066270 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.053188 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.053738 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.053738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193774 Printed all double excitations greater than 0.049513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3720 % Double Excitation Contribution : 86.6280 % ||T1||/||T2|| : 0.3929 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 | 76 | | -0.123510 | | 2 1 | 1 5 | 61 | | 0.074420 | | 2 1 | 3 5 | 63 | | 0.331781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.665086 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.561884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.073136 Printed all double excitations greater than 0.186148 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= 0.466258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280939 7.644750 2 0.466482 12.693625 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= 0.466482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280939 7.644745 2 0.466482 12.693619 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 -123.315624350030120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9917 % Double Excitation Contribution : 6.0083 % ||T1||/||T2|| : 3.9552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.963294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.109062 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.123695 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.095879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.193899 Printed all double excitations greater than 0.049024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9361 % Double Excitation Contribution : 6.0639 % ||T1||/||T2|| : 3.9359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.955560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.083467 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.131248 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065823 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.053072 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.053656 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.053656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193841 Printed all double excitations greater than 0.049250 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281099 7.649099 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281099 7.649096 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 -123.501007178911607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0292 % Double Excitation Contribution : 5.9708 % ||T1||/||T2|| : 3.9684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.963499 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.108363 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.123413 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.095701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.193937 Printed all double excitations greater than 0.048870 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.690339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2129793637 5.7954632942 2 0.4035972963 10.9824410968 3 0.6443268483 17.5330254266 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.569126913988896 @@ 2 2 -123.378508981341156 @@ 2 3 -123.137779429357082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3681 % Double Excitation Contribution (+/-): 0.0622 % / 0.5697 % ||T1||/||T2|| : 12.5397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.900244 | | 2 1 | 2 5 | 62 | | -0.423455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.028949 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.035276 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.015899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0197 % Double Excitation Contribution (+/-): 0.0884 % / 0.8919 % ||T1||/||T2|| : 10.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.413675 | | 2 1 | 2 5 | 62 | | 0.896938 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026389 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022004 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044198 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037154 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.031543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8529 % Double Excitation Contribution (+/-): 0.3253 % / 89.8218 % ||T1||/||T2|| : 0.3306 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 | 76 | | 0.253187 | | 2 1 | 1 5 | 61 | | 0.087979 | | 2 1 | 2 5 | 62 | | -0.078776 | | 2 1 | 3 5 | 63 | | -0.114447 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.743674 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.192395 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.518698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.062779 Printed all double excitations greater than 0.189892 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= 0.644327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213001 5.796044 2 0.403631 10.983354 3 0.645055 17.552851 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= 0.645055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213000 5.796036 2 0.403631 10.983348 3 0.645045 17.552567 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 -123.137061305955953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3686 % Double Excitation Contribution (+/-): 0.0622 % / 0.5692 % ||T1||/||T2|| : 12.5454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.900239 | | 2 1 | 2 5 | 62 | | -0.423471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.028892 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.035268 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0213 % Double Excitation Contribution (+/-): 0.0882 % / 0.8905 % ||T1||/||T2|| : 10.0587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.413653 | | 2 1 | 2 5 | 62 | | 0.896960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026358 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022001 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044145 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037144 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.031526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9455 % Double Excitation Contribution (+/-): 0.3248 % / 89.7297 % ||T1||/||T2|| : 0.3323 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 | 76 | | 0.254087 | | 2 1 | 1 5 | 61 | | 0.088181 | | 2 1 | 2 5 | 62 | | -0.078891 | | 2 1 | 3 5 | 63 | | -0.115705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.742576 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.192638 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.519022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.063073 Printed all double excitations greater than 0.189794 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= 0.403631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213162 5.800420 2 0.403799 10.987920 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= 0.403799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213161 5.800418 2 0.403799 10.987919 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 -123.378307671830470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3743 % Double Excitation Contribution (+/-): 0.0616 % / 0.5641 % ||T1||/||T2|| : 12.6022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.900254 | | 2 1 | 2 5 | 62 | | -0.423520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.028656 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.035122 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0303 % Double Excitation Contribution (+/-): 0.0873 % / 0.8824 % ||T1||/||T2|| : 10.1057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.413574 | | 2 1 | 2 5 | 62 | | 0.897052 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026199 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.021915 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.043876 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037047 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.031451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019695 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213270 5.803377 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213270 5.803376 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.568836135347297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3779 % Double Excitation Contribution (+/-): 0.0613 % / 0.5608 % ||T1||/||T2|| : 12.6386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.900279 | | 2 1 | 2 5 | 62 | | -0.423520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.028490 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.035034 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015775 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.690457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2807245676 7.6389040666 2 0.4662053925 12.6860940565 3 0.6506266445 17.7044516018 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.501381710066937 @@ 3 2 -123.315900885166926 @@ 3 3 -123.131479633142249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9378 % Double Excitation Contribution : 6.0622 % ||T1||/||T2|| : 3.9365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.963003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.110071 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.124120 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.096130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.193843 Printed all double excitations greater than 0.049243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8588 % Double Excitation Contribution : 6.1412 % ||T1||/||T2|| : 3.9094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.955163 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084932 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.132303 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.066325 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.053189 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.053756 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.053756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193762 Printed all double excitations greater than 0.049563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2345 % Double Excitation Contribution : 86.7655 % ||T1||/||T2|| : 0.3906 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 | 82 | | -0.123365 | | 3 1 | 1 5 | 61 | | 0.074497 | | 3 1 | 3 5 | 63 | | 0.329771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.666286 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.562104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.072759 Printed all double excitations greater than 0.186296 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= 0.650627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280765 7.640008 2 0.466259 12.687557 3 0.651197 17.719963 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= 0.651197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280765 7.639994 2 0.466258 12.687538 3 0.651189 17.719746 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.130917581670133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9477 % Double Excitation Contribution : 6.0523 % ||T1||/||T2|| : 3.9399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.963056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.109878 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.124044 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.096080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.193853 Printed all double excitations greater than 0.049203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8712 % Double Excitation Contribution : 6.1288 % ||T1||/||T2|| : 3.9136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.955228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084666 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.132137 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.066270 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.053188 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.053738 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.053738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193774 Printed all double excitations greater than 0.049513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3720 % Double Excitation Contribution : 86.6280 % ||T1||/||T2|| : 0.3929 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 | 82 | | -0.123510 | | 3 1 | 1 5 | 61 | | 0.074420 | | 3 1 | 3 5 | 63 | | 0.331781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.665086 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.561884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.073136 Printed all double excitations greater than 0.186148 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= 0.466258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280939 7.644750 2 0.466482 12.693625 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= 0.466482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280939 7.644745 2 0.466482 12.693619 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 -123.315624350030120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9917 % Double Excitation Contribution : 6.0083 % ||T1||/||T2|| : 3.9552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.963294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.109062 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.123695 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.095879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.193899 Printed all double excitations greater than 0.049024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9361 % Double Excitation Contribution : 6.0639 % ||T1||/||T2|| : 3.9359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.955560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.083467 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.131248 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065823 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.053072 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.053656 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.053656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193841 Printed all double excitations greater than 0.049250 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281099 7.649099 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281099 7.649096 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 -123.501007178911593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0292 % Double Excitation Contribution : 5.9708 % ||T1||/||T2|| : 3.9684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.963499 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.108363 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.123413 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.095701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.193937 Printed all double excitations greater than 0.048870 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.690339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2129793637 5.7954632942 2 0.4035972963 10.9824410968 3 0.6443268483 17.5330254266 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.569126913988896 @@ 3 2 -123.378508981341142 @@ 3 3 -123.137779429357082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3681 % Double Excitation Contribution (+/-): 0.0622 % / 0.5697 % ||T1||/||T2|| : 12.5397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.900244 | | 3 1 | 2 5 | 62 | | -0.423455 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.028949 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.035276 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.015899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0197 % Double Excitation Contribution (+/-): 0.0884 % / 0.8919 % ||T1||/||T2|| : 10.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.413675 | | 3 1 | 2 5 | 62 | | 0.896938 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026389 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022004 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044198 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037154 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.031543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8529 % Double Excitation Contribution (+/-): 0.3253 % / 89.8218 % ||T1||/||T2|| : 0.3306 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 | 82 | | 0.253187 | | 3 1 | 1 5 | 61 | | 0.087979 | | 3 1 | 2 5 | 62 | | -0.078776 | | 3 1 | 3 5 | 63 | | -0.114447 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.743674 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.192395 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.518698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.062779 Printed all double excitations greater than 0.189892 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= 0.644327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213001 5.796044 2 0.403631 10.983354 3 0.645055 17.552851 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= 0.645055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213000 5.796036 2 0.403631 10.983348 3 0.645045 17.552567 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 -123.137061305955953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3686 % Double Excitation Contribution (+/-): 0.0622 % / 0.5692 % ||T1||/||T2|| : 12.5454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.900239 | | 3 1 | 2 5 | 62 | | -0.423471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.028892 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.035268 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0213 % Double Excitation Contribution (+/-): 0.0882 % / 0.8905 % ||T1||/||T2|| : 10.0587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.413653 | | 3 1 | 2 5 | 62 | | 0.896960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026358 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022001 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044145 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037144 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.031526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9455 % Double Excitation Contribution (+/-): 0.3248 % / 89.7297 % ||T1||/||T2|| : 0.3323 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 | 82 | | 0.254087 | | 3 1 | 1 5 | 61 | | 0.088181 | | 3 1 | 2 5 | 62 | | -0.078891 | | 3 1 | 3 5 | 63 | | -0.115705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.742576 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.192638 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.519022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.063073 Printed all double excitations greater than 0.189794 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= 0.403631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213162 5.800420 2 0.403799 10.987920 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= 0.403799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213161 5.800418 2 0.403799 10.987919 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 -123.378307671830470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3743 % Double Excitation Contribution (+/-): 0.0616 % / 0.5641 % ||T1||/||T2|| : 12.6022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.900254 | | 3 1 | 2 5 | 62 | | -0.423520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.028656 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.035122 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0303 % Double Excitation Contribution (+/-): 0.0873 % / 0.8824 % ||T1||/||T2|| : 10.1057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.413574 | | 3 1 | 2 5 | 62 | | 0.897052 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026199 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.021915 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.043876 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037047 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.031451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019695 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213270 5.803377 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213270 5.803376 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.568836135347297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3779 % Double Excitation Contribution (+/-): 0.0613 % / 0.5608 % ||T1||/||T2|| : 12.6386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.900279 | | 3 1 | 2 5 | 62 | | -0.423520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.028490 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.035034 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015775 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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= 0.751117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5338086933 14.5256734480 2 0.6522050506 17.7474022153 3 0.7157541305 19.4766606436 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.248297584380751 @@ 4 2 -123.129901227090429 @@ 4 3 -123.066352147230901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.5724 % Double Excitation Contribution : 57.4276 % ||T1||/||T2|| : 0.8610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.646106 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.530830 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.351118 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.351118 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.172174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.130495 Printed all double excitations greater than 0.151562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.9429 % Double Excitation Contribution : 48.0571 % ||T1||/||T2|| : 1.0396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.705009 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.541519 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.250347 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.250347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.144143 Printed all double excitations greater than 0.138646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4954 % Double Excitation Contribution : 95.5046 % ||T1||/||T2|| : 0.2170 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 | 46 | | -0.148860 | | 3 2 | 1 1 | 31 | | 0.148860 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.676326 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.676326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.042405 Printed all double excitations greater than 0.195453 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= 0.715754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534059 14.532484 2 0.652435 17.753658 3 0.716110 19.486358 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= 0.716110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534057 14.532417 2 0.652433 17.753597 3 0.716107 19.486262 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.065999293586344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.7440 % Double Excitation Contribution : 57.2560 % ||T1||/||T2|| : 0.8640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.647448 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.529679 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.350743 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.350743 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.172246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.130758 Printed all double excitations greater than 0.151335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.8206 % Double Excitation Contribution : 48.1794 % ||T1||/||T2|| : 1.0371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.704056 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.541923 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.251262 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.251262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.143973 Printed all double excitations greater than 0.138823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5314 % Double Excitation Contribution : 95.4686 % ||T1||/||T2|| : 0.2179 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 | 46 | | -0.149454 | | 3 2 | 1 1 | 31 | | 0.149454 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.676193 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.676193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.042574 Printed all double excitations greater than 0.195416 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= 0.652433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534490 14.544215 2 0.652832 17.764469 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= 0.652832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534487 14.544143 2 0.652830 17.764403 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.129276457977682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.0443 % Double Excitation Contribution : 56.9557 % ||T1||/||T2|| : 0.8693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.649786 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.527673 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.350077 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.350077 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.172350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.131216 Printed all double excitations greater than 0.150938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.6112 % Double Excitation Contribution : 48.3888 % ||T1||/||T2|| : 1.0328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.702403 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.542644 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.252806 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.252806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.143682 Printed all double excitations greater than 0.139124 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.534487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535241 14.564635 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.535241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535236 14.564511 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.246870327345874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5758 % Double Excitation Contribution : 56.4242 % ||T1||/||T2|| : 0.8788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.653881 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.524171 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.348859 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.348859 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.172444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.132024 Printed all double excitations greater than 0.150232 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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= 0.753458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5627620252 15.3135336853 2 0.5704230259 15.5220001209 3 0.7225536996 19.6616863334 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.219344252527648 @@ 4 2 -123.211683251746948 @@ 4 3 -123.059552578036133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5083 % Double Excitation Contribution (+/-): 0.3566 % / 93.1351 % ||T1||/||T2|| : 0.2638 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 | 46 | | -0.163766 | | 2 3 | 2 1 | 47 | | 0.072348 | | 3 2 | 1 1 | 31 | | 0.163766 | | 3 2 | 2 1 | 32 | | -0.072348 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.713320 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.434263 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.434263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.051023 Printed all double excitations greater than 0.193382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0001 % Double Excitation Contribution (+/-): 0.0782 % / 0.9217 % ||T1||/||T2|| : 9.9505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.990952 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.026494 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.026494 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.039206 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.039814 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.035872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5773 % Double Excitation Contribution (+/-): 0.3643 % / 71.0583 % ||T1||/||T2|| : 0.6325 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 | 46 | | 0.360650 | | 3 2 | 1 1 | 31 | | 0.360650 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.581147 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.581147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.106916 Printed all double excitations greater than 0.169024 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= 0.722554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563147 15.323998 2 0.570433 15.522279 3 0.722849 19.669730 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= 0.722849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563143 15.323905 2 0.570433 15.522276 3 0.722847 19.669676 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.059258945672781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5248 % Double Excitation Contribution (+/-): 0.3558 % / 93.1194 % ||T1||/||T2|| : 0.2642 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 | 46 | | -0.163975 | | 2 3 | 2 1 | 47 | | 0.072443 | | 3 2 | 1 1 | 31 | | 0.163975 | | 3 2 | 2 1 | 32 | | -0.072443 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.712967 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.434451 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.434451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.051087 Printed all double excitations greater than 0.193365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0007 % Double Excitation Contribution (+/-): 0.0782 % / 0.9211 % ||T1||/||T2|| : 9.9534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.990952 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.026451 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.026451 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.039201 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.039809 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.035870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7767 % Double Excitation Contribution (+/-): 0.3639 % / 70.8594 % ||T1||/||T2|| : 0.6356 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 | 46 | | 0.361959 | | 3 2 | 1 1 | 31 | | 0.361959 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.580315 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.580315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.107288 Printed all double excitations greater than 0.168788 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= 0.570433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564924 15.372369 2 0.570543 15.525256 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= 0.570543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564923 15.372338 2 0.570543 15.525256 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.211563612671128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6133 % Double Excitation Contribution (+/-): 0.3529 % / 93.0338 % ||T1||/||T2|| : 0.2661 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 | 46 | | -0.165042 | | 2 3 | 2 1 | 47 | | 0.073059 | | 3 2 | 1 1 | 31 | | 0.165042 | | 3 2 | 2 1 | 32 | | -0.073059 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.711346 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.435201 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.435201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.051433 Printed all double excitations greater than 0.193274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0072 % Double Excitation Contribution (+/-): 0.0776 % / 0.9152 % ||T1||/||T2|| : 9.9864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.990981 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.026352 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.026352 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.039002 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.039727 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.035815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019928 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.564923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564981 15.373925 Converged root to diff. -0.000058 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.217124906317082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6133 % Double Excitation Contribution (+/-): 0.3529 % / 93.0338 % ||T1||/||T2|| : 0.2661 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 | 46 | | -0.165042 | | 2 3 | 2 1 | 47 | | 0.073059 | | 3 2 | 1 1 | 31 | | 0.165042 | | 3 2 | 2 1 | 32 | | -0.073059 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.711346 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.435201 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.435201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.051433 Printed all double excitations greater than 0.193274 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.4191087145 Total MP2 energy: -123.7610256955 Total CC2 energy: -123.7629410287 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3032590 | 8.25210 | 66557.649 | 97.47 | | ^1A1 | 2 | 0.3922528 | 10.67374 | 86089.539 | 98.12 | | ^1A1 | 3 | 0.6378166 | 17.35587 | 139984.564 | 97.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2768366 | 7.53311 | 60758.603 | 99.49 | | ^3A1 | 2 | 0.3349509 | 9.11448 | 73513.234 | 99.70 | | ^3A1 | 3 | 0.5661271 | 15.40510 | 124250.532 | 99.56 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2852528 | 7.76212 | 62605.759 | 96.93 | | ^1B1 | 2 | 0.4707180 | 12.80889 | 103310.658 | 97.65 | | ^1B1 | 3 | 0.7440360 | 20.24625 | 163297.018 | 95.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2110752 | 5.74365 | 46325.648 | 99.68 | | ^3B1 | 2 | 0.4044371 | 11.00529 | 88763.689 | 99.57 | | ^3B1 | 3 | 0.7308286 | 19.88686 | 160398.339 | 99.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2852528 | 7.76212 | 62605.759 | 96.93 | | ^1B2 | 2 | 0.4707180 | 12.80889 | 103310.658 | 97.65 | | ^1B2 | 3 | 0.7440360 | 20.24625 | 163297.018 | 95.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2110752 | 5.74365 | 46325.648 | 99.68 | | ^3B2 | 2 | 0.4044371 | 11.00529 | 88763.689 | 99.57 | | ^3B2 | 3 | 0.7308286 | 19.88686 | 160398.339 | 99.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5982158 | 16.27828 | 131293.182 | 95.56 | | ^1A2 | 2 | 0.7895123 | 21.48372 | 173277.913 | 96.12 | | ^1A2 | 3 | 0.7895317 | 21.48425 | 173282.187 | 95.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5721573 | 15.56919 | 125574.007 | 99.65 | | ^3A2 | 2 | 0.7751422 | 21.09269 | 170124.045 | 98.75 | | ^3A2 | 3 | 0.7880557 | 21.44409 | 172958.225 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.4596820650 2 ^1A1 -123.3706882215 3 ^1A1 -123.1251244192 1 ^3A1 -123.4861044630 2 ^3A1 -123.4279900838 3 ^3A1 -123.1968139450 1 ^1B1 -123.4776881988 2 ^1B1 -123.2922230326 3 ^1B1 -123.0189050605 1 ^3B1 -123.5518658442 2 ^3B1 -123.3585039000 3 ^3B1 -123.0321124159 1 ^1B2 -123.4776881988 2 ^1B2 -123.2922230326 3 ^1B2 -123.0189050605 1 ^3B2 -123.5518658442 2 ^3B2 -123.3585039000 3 ^3B2 -123.0321124159 1 ^1A2 -123.1647252684 2 ^1A2 -122.9734287567 3 ^1A2 -122.9734092835 1 ^3A2 -123.1907837486 2 ^3A2 -122.9877988373 3 ^3A2 -122.9748853619 Total SCF energy: -123.4191087145 Total RSTAR energy: -123.7629410287 Total CCSD energy: -123.7737053940 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3024088 | 8.22896 | 66371.064 | 95.91 | | ^1A1 | 2 | 0.3879354 | 10.55626 | 85141.984 | 96.17 | | ^1A1 | 3 | 0.6253338 | 17.01620 | 137244.894 | 73.97 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2780311 | 7.56561 | 61020.771 | 99.18 | | ^3A1 | 2 | 0.3371418 | 9.17410 | 73994.078 | 99.44 | | ^3A1 | 3 | 0.5665523 | 15.41667 | 124343.860 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2823119 | 7.68210 | 61960.308 | 94.65 | | ^1B1 | 2 | 0.4679744 | 12.73423 | 102708.511 | 94.89 | | ^1B1 | 3 | 0.6904568 | 18.78828 | 151537.742 | 32.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2131283 | 5.79952 | 46776.254 | 99.44 | | ^3B1 | 2 | 0.4042215 | 10.99943 | 88716.363 | 99.15 | | ^3B1 | 3 | 0.6903386 | 18.78507 | 151511.804 | 21.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2823119 | 7.68210 | 61960.308 | 94.65 | | ^1B2 | 2 | 0.4679744 | 12.73423 | 102708.511 | 94.89 | | ^1B2 | 3 | 0.6904568 | 18.78828 | 151537.742 | 32.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2131283 | 5.79952 | 46776.254 | 99.44 | | ^3B2 | 2 | 0.4042215 | 10.99943 | 88716.363 | 99.15 | | ^3B2 | 3 | 0.6903386 | 18.78507 | 151511.804 | 21.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5546656 | 15.09322 | 121735.018 | 59.92 | | ^1A2 | 2 | 0.6756608 | 18.38567 | 148290.400 | 39.30 | | ^1A2 | 3 | 0.7511172 | 20.43894 | 164851.177 | 13.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5711295 | 15.54123 | 125348.443 | 99.15 | | ^3A2 | 2 | 0.6059500 | 16.48874 | 132990.656 | 10.02 | | ^3A2 | 3 | 0.7534584 | 20.50265 | 165364.997 | 67.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.4712965706 2 ^1A1 -123.3857699663 3 ^1A1 -123.1483716381 1 ^3A1 -123.4956742994 2 ^3A1 -123.4365635631 3 ^3A1 -123.2071530768 1 ^1B1 -123.4913934552 2 ^1B1 -123.3057309812 3 ^1B1 -123.0832486303 1 ^3B1 -123.5605770989 2 ^3B1 -123.3694838967 3 ^3B1 -123.0833668143 1 ^1B2 -123.4913934552 2 ^1B2 -123.3057309812 3 ^1B2 -123.0832486303 1 ^3B2 -123.5605770989 2 ^3B2 -123.3694838967 3 ^3B2 -123.0833668143 1 ^1A2 -123.2190398358 2 ^1A2 -123.0980446098 3 ^1A2 -123.0225881561 1 ^3A2 -123.2025758567 2 ^3A2 -123.1677553738 3 ^3A2 -123.0202470210 Total SCF energy: -123.4191087145 Total RSTAR energy: -123.7737053940 Total CC3 energy: -123.7821062777 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3007040 | 8.18257 | 65996.898 | 95.27 | | ^1A1 | 2 | 0.3866018 | 10.51997 | 84849.278 | 95.79 | | ^1A1 | 3 | 0.6008305 | 16.34943 | 131867.049 | 31.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2768352 | 7.53307 | 60758.314 | 99.06 | | ^3A1 | 2 | 0.3374699 | 9.18302 | 74066.077 | 99.36 | | ^3A1 | 3 | 0.5657844 | 15.39578 | 124175.322 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2810991 | 7.64910 | 61694.121 | 94.03 | | ^1B1 | 2 | 0.4664819 | 12.69362 | 102380.948 | 93.94 | | ^1B1 | 3 | 0.6511887 | 17.71975 | 142919.398 | 13.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2132701 | 5.80338 | 46807.385 | 99.38 | | ^3B1 | 2 | 0.4037986 | 10.98792 | 88623.549 | 99.03 | | ^3B1 | 3 | 0.6450450 | 17.55257 | 141571.006 | 9.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2810991 | 7.64910 | 61694.121 | 94.03 | | ^1B2 | 2 | 0.4664819 | 12.69362 | 102380.948 | 93.94 | | ^1B2 | 3 | 0.6511887 | 17.71975 | 142919.398 | 13.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2132701 | 5.80338 | 46807.385 | 99.38 | | ^3B2 | 2 | 0.4037986 | 10.98792 | 88623.549 | 99.03 | | ^3B2 | 3 | 0.6450450 | 17.55257 | 141571.006 | 9.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5352360 | 14.56451 | 117470.712 | 43.58 | | ^1A2 | 2 | 0.6528298 | 17.76440 | 143279.583 | 51.61 | | ^1A2 | 3 | 0.7161070 | 19.48626 | 157167.315 | 4.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5649814 | 15.37393 | 123999.077 | 6.61 | | ^3A2 | 2 | 0.5705427 | 15.52526 | 125219.640 | 99.01 | | ^3A2 | 3 | 0.7228473 | 19.66968 | 158646.650 | 28.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.4814022814 2 ^1A1 -123.3955045159 3 ^1A1 -123.1812757888 1 ^3A1 -123.5052710290 2 ^3A1 -123.4446363948 3 ^3A1 -123.2163218763 1 ^1B1 -123.5010071789 2 ^1B1 -123.3156243500 3 ^1B1 -123.1309175817 1 ^3B1 -123.5688361353 2 ^3B1 -123.3783076718 3 ^3B1 -123.1370613060 1 ^1B2 -123.5010071789 2 ^1B2 -123.3156243500 3 ^1B2 -123.1309175817 1 ^3B2 -123.5688361353 2 ^3B2 -123.3783076718 3 ^3B2 -123.1370613060 1 ^1A2 -123.2468703273 2 ^1A2 -123.1292764580 3 ^1A2 -123.0659992936 1 ^3A2 -123.2171249063 2 ^3A2 -123.2115636127 3 ^3A2 -123.0592589457 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 24347.504 2474.284 Date and time (Linux) : Wed Oct 9 16:22:16 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 45 minutes 49 seconds Total wall time used in DALTON: 41 minutes 15 seconds Date and time (Linux) : Wed Oct 9 16:22:16 2019 Host name : nazare078.cluster