************************************************************************ *************** 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 16:23:03 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.88051817 Isotope 1 5 : 0.00000000 0.00000000 -1.51948183 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 -1.5194818345 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8805181655 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.242656 0.000000 1.000000 0.000000 IC 11.242656 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44951.92 MHz ( 1.499435 cm-1) @ Nuclear repulsion energy : 18.750000000000 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 0.32725432 0.83179745 2.77457765 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 0.64 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.18 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 -26.384734 -7.704324 -1.728805 -0.799965 -0.393984 -0.173288 Huckel EWMO eigenvalues for symmetry : 2 -0.769184 -0.270716 Huckel EWMO eigenvalues for symmetry : 3 -0.769184 -0.270716 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:23:03 2019 Host name : nazare063.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.977071020 1.78D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.996271 @ MULPOP B 0.47; F -0.47; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.143284554 3.78D-01 -1.66D-01 5 1 1 0 Virial theorem: -V/T = 2.001755 @ MULPOP B 0.13; F -0.13; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.154497895 1.34D-01 -1.12D-02 5 1 1 0 Virial theorem: -V/T = 1.999677 @ MULPOP B 0.14; F -0.14; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.155887915 5.96D-02 -1.39D-03 5 1 1 0 Virial theorem: -V/T = 2.001529 @ MULPOP B 0.12; F -0.12; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.156082591 1.49D-02 -1.95D-04 5 1 1 0 Virial theorem: -V/T = 2.000769 @ MULPOP B 0.13; F -0.13; ----------------------------------------------------------------------------- @ 6 -124.156109129 2.62D-03 -2.65D-05 5 1 1 0 Virial theorem: -V/T = 2.000839 @ MULPOP B 0.13; F -0.13; ----------------------------------------------------------------------------- @ 7 -124.156109839 2.95D-04 -7.10D-07 5 1 1 0 Virial theorem: -V/T = 2.000852 @ MULPOP B 0.13; F -0.13; ----------------------------------------------------------------------------- @ 8 -124.156109855 4.79D-05 -1.58D-08 5 1 1 0 Virial theorem: -V/T = 2.000851 @ MULPOP B 0.13; F -0.13; ----------------------------------------------------------------------------- @ 9 -124.156109855 5.41D-06 -3.99D-10 5 1 1 0 Virial theorem: -V/T = 2.000851 @ MULPOP B 0.13; F -0.13; ----------------------------------------------------------------------------- @ 10 -124.156109855 8.86D-07 -5.14D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.156109855167 8.86D-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 -26.37723565 -7.71006220 -1.69609482 -0.85106109 -0.40534048 0.16912526 0.22114744 0.51569718 0.53908481 0.75019675 0.79401858 1.02278166 1.15153166 1.76682288 1.86475542 2.03124579 2.03796500 2.44475457 2.55415571 3.00276045 3.23234372 3.62501817 4.67601572 5.79125624 6.86516156 2 B1 -0.74190830 0.08891189 0.31029221 0.66107360 0.98482497 1.18212377 1.90694282 1.91771054 2.17762052 2.44992790 3.25287656 4.26859078 7.31533247 7.54877341 9.07463591 9.48381055 3 B2 -0.74190830 0.08891189 0.31029221 0.66107360 0.98482497 1.18212377 1.90694282 1.91771054 2.17762052 2.44992790 3.25287656 4.26859078 7.31533247 7.54877341 9.07463591 9.48381055 4 A2 0.53908481 1.76682288 2.03124579 2.55415571 7.41247711 8.89283184 E(LUMO) : 0.08891189 au (symmetry 2) - E(HOMO) : -0.40534048 au (symmetry 1) ------------------------------------------ gap : 0.49425237 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.385 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.156109855167 @ Nuclear repulsion: 18.750000000000 @ Electronic energy: -142.906109855167 @ Final gradient norm: 0.000000886081 Date and time (Linux) : Wed Oct 9 16:23:03 2019 Host name : nazare063.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 0.0009 0.9985 -0.0246 0.0241 0.0040 0.0014 -0.0286 2 B :s 0.0032 -0.0027 0.1746 -0.3945 0.7901 -0.0548 0.2752 3 B :s -0.0000 0.0036 -0.0037 -0.0089 -0.0170 -0.5976 0.8993 4 B :s -0.0016 -0.0038 -0.0516 0.1563 0.1895 2.8838 -3.6903 5 B :pz -0.0006 0.0141 0.2217 -0.3930 -0.5542 0.4158 0.0293 6 B :pz 0.0038 -0.0086 -0.0683 0.1165 0.0497 -0.5476 -0.7978 7 B :pz 0.0004 -0.0046 -0.0751 0.1563 0.1062 0.9584 0.9363 8 B :dxx -0.0001 -0.0002 -0.0086 0.0100 0.0063 -0.0759 0.1340 9 B :dyy -0.0001 -0.0002 -0.0086 0.0100 0.0063 -0.0759 0.1340 10 B :dzz 0.0001 0.0020 0.0155 -0.0222 -0.0155 -0.0936 0.0852 11 B :dxx 0.0001 0.0012 -0.0090 0.0056 -0.0025 -0.4527 0.6930 12 B :dyy 0.0001 0.0012 -0.0090 0.0056 -0.0025 -0.4527 0.6930 13 B :dzz 0.0009 0.0016 0.0050 -0.0105 -0.0259 -0.4285 0.6766 14 B :fxxz -0.0002 -0.0001 -0.0015 0.0000 0.0016 0.0430 0.0569 15 B :fyyz -0.0002 -0.0001 -0.0015 0.0000 0.0016 0.0430 0.0569 16 B :fzzz -0.0001 0.0006 0.0049 -0.0064 -0.0009 0.0430 0.0403 17 F :s 0.9947 0.0006 -0.0063 0.0017 -0.0038 -0.0199 -0.0043 18 F :s -0.0182 0.0045 0.9267 0.2346 -0.1046 -0.2768 -0.0857 19 F :s 0.0069 -0.0014 0.0039 -0.0024 -0.0002 0.0932 0.0374 20 F :s -0.0040 -0.0015 -0.0800 0.1600 -0.0069 -0.7826 -0.1980 21 F :pz -0.0021 -0.0041 -0.1031 0.8641 0.2137 -0.0294 0.1289 22 F :pz 0.0009 0.0066 -0.0035 -0.0104 -0.0017 0.0737 -0.1016 23 F :pz 0.0022 0.0012 0.0324 -0.0676 0.0000 -0.0604 -0.0520 24 F :dxx 0.0014 -0.0003 0.0004 0.0016 0.0006 0.0102 0.0044 25 F :dyy 0.0014 -0.0003 0.0004 0.0016 0.0006 0.0102 0.0044 27 F :dxx 0.0030 -0.0005 0.0032 0.0001 0.0012 0.0712 0.0236 28 F :dyy 0.0030 -0.0005 0.0032 0.0001 0.0012 0.0712 0.0236 29 F :dzz 0.0028 -0.0014 0.0109 -0.0160 -0.0014 0.0722 0.0425 Orbital 8 9 10 11 12 13 14 1 B :s 0.1336 0.0000 -0.0262 -0.4836 -0.0527 0.0226 0.0000 2 B :s 0.4295 0.0000 0.1962 -2.8290 -0.5601 0.3044 0.0000 3 B :s -0.2996 0.0000 -1.5883 0.8318 0.6440 0.1308 -0.0000 4 B :s 1.0650 -0.0000 3.7392 -1.1433 -1.3851 0.2993 -0.0000 5 B :pz -0.1254 -0.0000 -0.3040 -0.6208 1.6970 3.0344 -0.0000 6 B :pz -0.9161 0.0000 -2.8191 0.2198 -3.2903 -3.7094 0.0000 7 B :pz 0.9072 0.0000 0.4275 0.6640 -0.5120 -0.0397 0.0000 8 B :dxx -0.0495 0.0249 -0.2246 0.1005 0.0390 0.0426 -0.1045 9 B :dyy -0.0495 -0.0249 -0.2246 0.1005 0.0390 0.0426 0.1045 10 B :dzz -0.0147 -0.0000 -0.2782 0.1475 0.1000 -0.1226 0.0000 11 B :dxx -0.5077 -0.5113 -0.8786 0.8392 0.6553 -0.0949 0.1048 12 B :dyy -0.5077 0.5113 -0.8786 0.8392 0.6553 -0.0949 -0.1048 13 B :dzz 0.3827 0.0000 -2.1330 0.9234 -0.2476 0.3901 0.0000 14 B :fxxz 0.0585 -0.0124 0.0991 -0.0394 0.2577 0.2971 -0.3934 15 B :fyyz 0.0585 0.0124 0.0991 -0.0394 0.2577 0.2971 0.3934 16 B :fzzz 0.1241 -0.0000 0.0211 -0.0086 0.2099 0.2499 -0.0000 17 F :s 0.0128 0.0000 -0.0737 -0.0012 0.0195 -0.0071 0.0000 18 F :s 0.1456 0.0000 0.1138 0.2306 0.1463 0.0751 0.0000 19 F :s 0.0775 -0.0000 0.1053 0.2365 0.1277 0.5931 0.0000 20 F :s -1.3398 -0.0000 2.8990 -1.3245 0.3638 -3.3585 -0.0000 21 F :pz -0.4019 0.0000 -0.0285 -0.2120 -0.1237 0.5243 -0.0000 22 F :pz 0.0491 -0.0000 0.0578 0.3502 -1.1965 0.0871 0.0000 23 F :pz 0.2288 0.0000 -1.6904 -0.6243 1.3673 -0.2861 0.0000 24 F :dxx 0.0062 -0.0027 0.0201 0.0265 0.0058 0.0530 -0.0014 25 F :dyy 0.0062 0.0027 0.0201 0.0265 0.0058 0.0530 0.0014 26 F :dzz 0.0048 0.0000 0.0094 0.0144 0.0137 0.0507 -0.0000 27 F :dxx 0.0642 -0.0093 0.0365 0.1853 0.0856 0.3932 -0.1973 28 F :dyy 0.0642 0.0093 0.0365 0.1853 0.0856 0.3932 0.1973 29 F :dzz 0.0493 0.0000 0.1270 0.1345 0.1471 0.5728 0.0000 30 F :fxxz 0.0023 0.0004 0.0001 -0.0258 0.0837 0.0072 0.0014 31 F :fyyz 0.0023 -0.0004 0.0001 -0.0258 0.0837 0.0072 -0.0014 32 F :fzzz -0.0025 -0.0000 -0.0111 -0.0228 0.0763 -0.0091 -0.0000 Orbital 15 1 B :s 0.1162 2 B :s 0.0701 3 B :s -2.7983 4 B :s 2.6393 5 B :pz 3.0019 6 B :pz -8.3357 7 B :pz -0.9741 8 B :dxx -0.3486 9 B :dyy -0.3486 10 B :dzz -0.5688 11 B :dxx -0.9088 12 B :dyy -0.9088 13 B :dzz -2.5243 14 B :fxxz 0.1680 15 B :fyyz 0.1680 16 B :fzzz 0.1886 17 F :s -0.3958 18 F :s -1.6546 19 F :s -0.9724 20 F :s 12.1172 21 F :pz 0.1499 22 F :pz -0.0912 23 F :pz -3.4338 24 F :dxx -0.0432 25 F :dyy -0.0432 26 F :dzz -0.0667 27 F :dxx -0.8002 28 F :dyy -0.8002 29 F :dzz -0.7137 30 F :fxxz 0.0275 31 F :fyyz 0.0275 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.2380 -0.7118 -0.2806 0.1280 -0.4817 -4.6472 -0.0000 2 B :px 0.0627 0.3657 -1.8204 0.1862 0.4044 7.1916 -0.0000 3 B :px 0.0568 -0.6233 1.3303 0.0538 -0.3782 0.7112 0.0000 4 B :dxz -0.0328 0.0043 -0.0199 -0.0570 -0.0996 -0.0202 0.0000 5 B :dxz -0.0237 -0.0013 0.0644 1.3196 -0.7255 0.3172 -0.0000 6 B :fxxx -0.0004 -0.0287 0.1156 -0.0065 -0.0419 -0.4912 0.2041 7 B :fxyy -0.0004 -0.0287 0.1156 -0.0065 -0.0419 -0.4912 -0.6122 8 B :fxzz -0.0133 -0.0260 0.1227 0.0288 -0.1476 -0.4980 0.0000 9 F :px -0.9205 0.3099 0.1126 -0.2912 -0.2114 0.0342 0.0000 10 F :px -0.0101 -0.0592 0.0082 -0.1575 -1.2583 0.2184 0.0000 11 F :px 0.0029 0.1467 0.0404 -0.4368 2.1180 -0.6202 -0.0000 12 F :dxz 0.0043 0.0024 0.0050 -0.0117 0.0180 -0.0028 -0.0000 13 F :dxz 0.0188 0.0053 0.0265 0.0254 -0.0005 0.0157 0.0000 14 F :fxxx 0.0006 0.0047 -0.0004 0.0112 0.0848 -0.0124 0.0014 15 F :fxyy 0.0006 0.0047 -0.0004 0.0112 0.0848 -0.0124 -0.0041 16 F :fxzz -0.0020 0.0047 -0.0023 0.0106 0.0887 -0.0165 -0.0000 Orbital 8 9 10 11 1 B :px 0.3128 -0.4015 -0.3185 0.1086 2 B :px -0.2237 0.3613 5.5742 -0.0277 3 B :px -0.0149 0.2355 -0.6044 0.1433 4 B :dxz -0.8993 -0.5145 -0.0140 0.7018 5 B :dxz 0.7085 0.7113 0.1830 0.5254 6 B :fxxx 0.0708 -0.1321 -0.8727 -0.0204 7 B :fxyy 0.0708 -0.1321 -0.8727 -0.0204 8 B :fxzz -0.1060 0.7164 -0.7330 0.6726 9 F :px 0.3348 0.0424 0.0591 -0.9162 10 F :px 0.1060 -0.5203 0.0165 1.2079 11 F :px -0.6146 -0.5554 -0.3212 -0.9522 12 F :dxz 0.0151 -0.0269 0.0027 -0.0041 13 F :dxz 0.3720 0.0048 0.0528 1.3273 14 F :fxxx -0.0031 0.0366 0.0010 -0.0954 15 F :fxyy -0.0031 0.0366 0.0010 -0.0954 16 F :fxzz -0.0001 0.0111 0.0043 -0.0926 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.2380 -0.7118 -0.2806 0.1280 -0.4817 -4.6472 -0.0000 2 B :py 0.0627 0.3657 -1.8204 0.1862 0.4044 7.1916 0.0000 3 B :py 0.0568 -0.6233 1.3303 0.0538 -0.3782 0.7112 0.0000 4 B :dyz -0.0328 0.0043 -0.0199 -0.0570 -0.0996 -0.0202 -0.0000 5 B :dyz -0.0237 -0.0013 0.0644 1.3196 -0.7255 0.3172 0.0000 6 B :fxxy -0.0004 -0.0287 0.1156 -0.0065 -0.0419 -0.4912 -0.6122 7 B :fyyy -0.0004 -0.0287 0.1156 -0.0065 -0.0419 -0.4912 0.2041 8 B :fyzz -0.0133 -0.0260 0.1227 0.0288 -0.1476 -0.4980 -0.0000 9 F :py -0.9205 0.3099 0.1126 -0.2912 -0.2114 0.0342 -0.0000 10 F :py -0.0101 -0.0592 0.0082 -0.1575 -1.2583 0.2184 0.0000 11 F :py 0.0029 0.1467 0.0404 -0.4368 2.1180 -0.6202 0.0000 12 F :dyz 0.0043 0.0024 0.0050 -0.0117 0.0180 -0.0028 0.0000 13 F :dyz 0.0188 0.0053 0.0265 0.0254 -0.0005 0.0157 -0.0000 14 F :fxxy 0.0006 0.0047 -0.0004 0.0112 0.0848 -0.0124 -0.0041 15 F :fyyy 0.0006 0.0047 -0.0004 0.0112 0.0848 -0.0124 0.0014 16 F :fyzz -0.0020 0.0047 -0.0023 0.0106 0.0887 -0.0165 0.0000 Orbital 8 9 10 11 1 B :py 0.3128 -0.4015 -0.3185 0.1086 2 B :py -0.2237 0.3613 5.5742 -0.0277 3 B :py -0.0149 0.2355 -0.6044 0.1433 4 B :dyz -0.8993 -0.5145 -0.0140 0.7018 5 B :dyz 0.7085 0.7113 0.1830 0.5254 6 B :fxxy 0.0708 -0.1321 -0.8727 -0.0204 7 B :fyyy 0.0708 -0.1321 -0.8727 -0.0204 8 B :fyzz -0.1060 0.7164 -0.7330 0.6726 9 F :py 0.3348 0.0424 0.0591 -0.9162 10 F :py 0.1060 -0.5203 0.0165 1.2079 11 F :py -0.6146 -0.5554 -0.3212 -0.9522 12 F :dyz 0.0151 -0.0269 0.0027 -0.0041 13 F :dyz 0.3720 0.0048 0.0528 1.3273 14 F :fxxy -0.0031 0.0366 0.0010 -0.0954 15 F :fyyy -0.0031 0.0366 0.0010 -0.0954 16 F :fyzz -0.0001 0.0111 0.0043 -0.0926 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0498 -0.2090 1.1722 -0.1220 0.0784 0.0236 2 B :dxy -1.0226 0.2096 -0.6009 -0.1097 -0.0033 0.0639 3 B :fxyz -0.0247 -0.7867 -0.2020 -0.6708 0.1536 0.1301 4 F :dxy -0.0055 -0.0029 -0.0017 -0.0065 -0.0956 1.1654 5 F :dxy -0.0186 -0.3946 0.0057 0.9960 -0.0111 -0.6411 6 F :fxyz 0.0008 0.0029 -0.0112 0.0065 1.0082 0.1033 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 16:23:03 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3772 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7101 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -124.4810330744827951 Iter. 1: Coupled cluster CC2 energy : -124.4807884296220379 Iter. 2: Coupled cluster CC2 energy : -124.4850051497929257 Iter. 3: Coupled cluster CC2 energy : -124.4865066250638677 Iter. 4: Coupled cluster CC2 energy : -124.4864111136658380 Iter. 5: Coupled cluster CC2 energy : -124.4864105393217386 Iter. 6: Coupled cluster CC2 energy : -124.4864218945865275 Iter. 7: Coupled cluster CC2 energy : -124.4864226309961879 Iter. 8: Coupled cluster CC2 energy : -124.4864223627110249 Iter. 9: Coupled cluster CC2 energy : -124.4864223703150259 CC2 energy converged to within 0.10D-07 is -124.486422370315 Final 2-norm of the CC vector function: 2.27584684D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1561098552 Total MP2 energy: -124.4810330745 Total CC2 energy: -124.4864223703 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3551479129 9.6640663100 2 0.4135515733 11.2533107515 3 0.4389725217 11.9450499447 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.131274457388287 @@ 1 2 -124.072870797021494 @@ 1 3 -124.047449848648910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2248 % Double Excitation Contribution : 2.7752 % ||T1||/||T2|| : 5.9189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.942301 | | 1 1 | 2 3 | 56 | | 0.220480 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.065192 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.053782 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.036114 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.041169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197205 Printed all double excitations greater than 0.033318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3676 % Double Excitation Contribution : 2.6324 % ||T1||/||T2|| : 6.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.215409 | | 1 1 | 2 3 | 56 | | 0.945664 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.041844 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.075577 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.054837 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.054837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197350 Printed all double excitations greater than 0.032449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4777 % Double Excitation Contribution : 5.5223 % ||T1||/||T2|| : 4.1362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.647010 | | 2 2 | 2 1 | 83 | | 0.222554 | | 3 3 | 1 1 | 97 | | -0.647013 | | 3 3 | 2 1 | 98 | | -0.222559 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.074677 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.055052 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.074677 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.055053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.194399 Printed all double excitations greater than 0.046999 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3138697983 8.5408316743 2 0.3615091773 9.8371651179 3 0.4136168095 11.2550859186 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.172552571985179 @@ 1 2 -124.124913193054681 @@ 1 3 -124.072805560828570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4202 % Double Excitation Contribution (+/-): 0.1481 % / 0.4317 % ||T1||/||T2|| : 13.0949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.949265 | | 1 1 | 3 3 | 57 | | -0.287878 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.026205 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.024876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6408 % Double Excitation Contribution (+/-): 0.0714 % / 0.2878 % ||T1||/||T2|| : 16.6554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.981723 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.019898 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.012949 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.014190 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.013456 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.012642 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.012641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199640 Printed all double excitations greater than 0.011987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2217 % Double Excitation Contribution (+/-): 0.8692 % / 0.9092 % ||T1||/||T2|| : 7.4319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.649666 | | 2 2 | 2 1 | 83 | | 0.230498 | | 3 3 | 1 1 | 97 | | 0.649735 | | 3 3 | 2 1 | 98 | | 0.230540 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.054252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.026671 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2407260081 6.5504878957 2 0.4374134116 11.9026244025 3 0.5466159836 14.8741775458 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.245696362217828 @@ 2 2 -124.049008958684482 @@ 2 3 -123.939806386686641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1628 % Double Excitation Contribution : 2.8372 % ||T1||/||T2|| : 5.8520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.944524 | | 2 1 | 2 3 | 32 | | 0.244709 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.053018 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.062535 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.045649 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.037564 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.045649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197142 Printed all double excitations greater than 0.033688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7898 % Double Excitation Contribution : 3.2102 % ||T1||/||T2|| : 5.4909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.255896 | | 2 1 | 2 3 | 32 | | 0.938075 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.059734 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.108022 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.037099 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.040121 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.045067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196764 Printed all double excitations greater than 0.035834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6840 % Double Excitation Contribution : 6.3160 % ||T1||/||T2|| : 3.8513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.227970 | | 2 1 | 1 2 | 16 | | -0.883865 | | 2 1 | 2 2 | 17 | | -0.279185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.090623 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.060884 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.081834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193581 Printed all double excitations greater than 0.050263 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1287643284 3.5038556117 2 0.4199325127 11.4269449462 3 0.5215059303 14.1908982361 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.357658041947431 @@ 2 2 -124.066489857582980 @@ 2 3 -123.964916440052676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7013 % Double Excitation Contribution (+/-): 0.0653 % / 0.2333 % ||T1||/||T2|| : 18.2709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.910245 | | 2 1 | 2 3 | 32 | | 0.403389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.013407 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.013915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199701 Printed all double excitations greater than 0.010930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4598 % Double Excitation Contribution (+/-): 0.0999 % / 0.4403 % ||T1||/||T2|| : 13.5690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.399318 | | 2 1 | 2 3 | 32 | | 0.905165 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.016164 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.024174 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.025136 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.018910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8751 % Double Excitation Contribution (+/-): 0.6621 % / 1.4627 % ||T1||/||T2|| : 6.7869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.913787 | | 2 1 | 2 2 | 17 | | -0.349821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.040221 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.037558 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.041649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029154 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2407260081 6.5504878957 2 0.4374134116 11.9026244025 3 0.5466159836 14.8741775458 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.245696362217814 @@ 3 2 -124.049008958684482 @@ 3 3 -123.939806386686641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1628 % Double Excitation Contribution : 2.8372 % ||T1||/||T2|| : 5.8520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.944524 | | 3 1 | 2 3 | 32 | | 0.244709 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.053018 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.062535 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.045649 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.037564 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.045649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197142 Printed all double excitations greater than 0.033688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7898 % Double Excitation Contribution : 3.2102 % ||T1||/||T2|| : 5.4909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.255896 | | 3 1 | 2 3 | 32 | | 0.938075 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.059734 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.108022 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.037099 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.040121 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.045067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196764 Printed all double excitations greater than 0.035834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6840 % Double Excitation Contribution : 6.3160 % ||T1||/||T2|| : 3.8513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.227970 | | 3 1 | 1 2 | 16 | | -0.883865 | | 3 1 | 2 2 | 17 | | -0.279185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.081834 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.090623 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.060884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193581 Printed all double excitations greater than 0.050263 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1287643284 3.5038556117 2 0.4199325127 11.4269449462 3 0.5215059303 14.1908982361 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.357658041947417 @@ 3 2 -124.066489857582980 @@ 3 3 -123.964916440052676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7013 % Double Excitation Contribution (+/-): 0.0653 % / 0.2333 % ||T1||/||T2|| : 18.2709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.910245 | | 3 1 | 2 3 | 32 | | 0.403389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.013407 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.013915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199701 Printed all double excitations greater than 0.010930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4598 % Double Excitation Contribution (+/-): 0.0999 % / 0.4403 % ||T1||/||T2|| : 13.5690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.399318 | | 3 1 | 2 3 | 32 | | 0.905165 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.016164 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.024174 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.025136 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.018910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8751 % Double Excitation Contribution (+/-): 0.6621 % / 1.4627 % ||T1||/||T2|| : 6.7869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.913787 | | 3 1 | 2 2 | 17 | | -0.349821 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.041649 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.040221 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.037558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029154 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4387102908 11.9379142807 2 0.4389719737 11.9450350345 3 0.6310662185 17.1721853343 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.047712079483063 @@ 4 2 -124.047450396586129 @@ 4 3 -123.855356151786765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8895 % Double Excitation Contribution : 6.1105 % ||T1||/||T2|| : 3.9199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.644545 | | 2 3 | 2 1 | 35 | | 0.221940 | | 3 2 | 1 1 | 19 | | -0.644545 | | 3 2 | 2 1 | 20 | | -0.221940 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.067995 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.067995 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.067995 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.067995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193793 Printed all double excitations greater than 0.049439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3045 % Double Excitation Contribution : 6.6955 % ||T1||/||T2|| : 3.7330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.642982 | | 2 3 | 2 1 | 35 | | 0.221168 | | 3 2 | 1 1 | 19 | | 0.642982 | | 3 2 | 2 1 | 20 | | 0.221168 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.077669 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.070753 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.077669 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.070753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.193188 Printed all double excitations greater than 0.051751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1663 % Double Excitation Contribution : 6.8337 % ||T1||/||T2|| : 3.6923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.962421 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.200967 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.057486 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.057486 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.059263 | | 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | 0.064801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.193045 Printed all double excitations greater than 0.052283 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4269118771 11.6168631120 2 0.4379758348 11.9179287162 3 0.6173714378 16.7995313930 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.059510493198971 @@ 4 2 -124.048446535485965 @@ 4 3 -123.869050932561450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0498 % Double Excitation Contribution (+/-): 0.5307 % / 1.4195 % ||T1||/||T2|| : 7.0906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.654689 | | 2 3 | 2 1 | 35 | | 0.228492 | | 3 2 | 1 1 | 19 | | 0.654689 | | 3 2 | 2 1 | 20 | | 0.228492 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.032674 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.029166 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.032674 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.029166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198040 Printed all double excitations greater than 0.027930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8136 % Double Excitation Contribution (+/-): 0.5601 % / 1.6263 % ||T1||/||T2|| : 6.6886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.658222 | | 2 3 | 2 1 | 35 | | -0.225383 | | 3 2 | 1 1 | 19 | | 0.658222 | | 3 2 | 2 1 | 20 | | 0.225383 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038231 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.031148 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.038231 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.031148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197801 Printed all double excitations greater than 0.029573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5756 % Double Excitation Contribution (+/-): 0.0702 % / 0.3541 % ||T1||/||T2|| : 15.3183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.994328 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.020915 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.019631 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | -0.019888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199575 Printed all double excitations greater than 0.013029 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4864223703150259 Iter. 1: Coupled cluster CCSD energy : -124.4835580747971733 Iter. 2: Coupled cluster CCSD energy : -124.4919062028248362 Iter. 3: Coupled cluster CCSD energy : -124.4935706079667312 Iter. 4: Coupled cluster CCSD energy : -124.4931376084333721 Iter. 5: Coupled cluster CCSD energy : -124.4931949031928298 Iter. 6: Coupled cluster CCSD energy : -124.4931657121352657 Iter. 7: Coupled cluster CCSD energy : -124.4931639704715138 Iter. 8: Coupled cluster CCSD energy : -124.4931637424068924 Iter. 9: Coupled cluster CCSD energy : -124.4931637543381271 Iter. 10: Coupled cluster CCSD energy : -124.4931635563215480 Iter. 11: Coupled cluster CCSD energy : -124.4931635675720258 Iter. 12: Coupled cluster CCSD energy : -124.4931635591698722 CCSD energy converged to within 0.10D-07 is -124.493163559170 Final 2-norm of the CC vector function: 3.20305803D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1561098552 Total RSTAR energy: -124.4864223703 Total CCSD energy: -124.4931635592 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3583783634 9.7519713390 2 0.4083419545 11.1115498139 3 0.4226625238 11.5012323256 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.134785195769609 @@ 1 2 -124.084821604633589 @@ 1 3 -124.070501035394983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3143 % Double Excitation Contribution : 4.6857 % ||T1||/||T2|| : 4.5102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.934759 | | 1 1 | 2 3 | 56 | | 0.225111 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.083861 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.063186 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.076946 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.053911 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.045401 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.045401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195258 Printed all double excitations greater than 0.043293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5531 % Double Excitation Contribution : 9.4469 % ||T1||/||T2|| : 3.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.225861 | | 1 1 | 2 3 | 56 | | 0.905205 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063393 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.098620 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.067080 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.149577 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.067080 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.149577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.190319 Printed all double excitations greater than 0.061472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.7495 % Double Excitation Contribution : 43.2505 % ||T1||/||T2|| : 1.1455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.253575 | | 2 2 | 1 1 | 82 | | 0.468305 | | 2 2 | 2 1 | 83 | | 0.168294 | | 3 3 | 1 1 | 97 | | -0.468305 | | 3 3 | 2 1 | 98 | | -0.168294 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.327737 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.289742 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.327737 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.289742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.150665 Printed all double excitations greater than 0.131530 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3196883872 8.6991635323 2 0.3684477588 10.0259735258 3 0.4180173319 11.3748302256 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.173475171943096 @@ 1 2 -124.124715800377146 @@ 1 3 -124.075146227240381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0151 % Double Excitation Contribution (+/-): 0.1722 % / 0.8127 % ||T1||/||T2|| : 10.0266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.949215 | | 1 1 | 3 3 | 57 | | -0.282639 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.033707 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.037797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2653 % Double Excitation Contribution (+/-): 0.0702 % / 0.6645 % ||T1||/||T2|| : 11.6234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.979945 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030840 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.026448 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019740 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.028869 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.028869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1453 % Double Excitation Contribution (+/-): 0.7319 % / 1.1228 % ||T1||/||T2|| : 7.2744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.645853 | | 2 2 | 2 1 | 83 | | 0.235457 | | 3 3 | 1 1 | 97 | | 0.645913 | | 3 3 | 2 1 | 98 | | 0.235479 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.039567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198137 Printed all double excitations greater than 0.027237 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2409865579 6.5575778165 2 0.4342993319 11.8178859821 3 0.5555950193 15.1185095365 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.252177001268009 @@ 2 2 -124.058864227282385 @@ 2 3 -123.937568539826259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7943 % Double Excitation Contribution : 5.2057 % ||T1||/||T2|| : 4.2673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.931592 | | 2 1 | 2 3 | 32 | | 0.248002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086405 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105149 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062941 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.050800 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194725 Printed all double excitations greater than 0.045632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0032 % Double Excitation Contribution : 8.9968 % ||T1||/||T2|| : 3.1804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.247228 | | 2 1 | 2 3 | 32 | | 0.908500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.076216 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.222667 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.075238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.190791 Printed all double excitations greater than 0.059989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7311 % Double Excitation Contribution : 10.2689 % ||T1||/||T2|| : 2.9560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.348947 | | 2 1 | 1 2 | 16 | | -0.822134 | | 2 1 | 2 2 | 17 | | -0.273393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.133452 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.097049 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.088294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.189453 Printed all double excitations greater than 0.064090 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1351307644 3.6770951484 2 0.4239356373 11.5358755077 3 0.5307562270 14.4426116147 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.358032794778623 @@ 2 2 -124.069227921839456 @@ 2 3 -123.962407332169207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4936 % Double Excitation Contribution (+/-): 0.0684 % / 0.4379 % ||T1||/||T2|| : 14.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.909369 | | 2 1 | 2 3 | 32 | | 0.402925 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024027 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018212 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9239 % Double Excitation Contribution (+/-): 0.1136 % / 0.9625 % ||T1||/||T2|| : 9.5878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.397119 | | 2 1 | 2 3 | 32 | | 0.904166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022282 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.027064 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042472 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038218 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.036374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7427 % Double Excitation Contribution (+/-): 0.5248 % / 1.7325 % ||T1||/||T2|| : 6.5803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.906642 | | 2 1 | 2 2 | 17 | | -0.359581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 1 3 1 | 35 1 | (-) 35 | 0.008987 | | 2 1 1 1 | 13 1 3 1 | 43 1 | (-) 43 | 0.006593 | | 2 1 1 1 | 10 2 1 1 | 10 2 | (-) 88 | -0.008267 | | 2 1 1 1 | 10 2 2 1 | 25 2 | (-) 103 | -0.008330 | | 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1666 | -0.008719 | | 2 1 1 1 | 2 22 3 1 | 32 22 | (+) 1670 | -0.008083 | | 2 1 1 1 | 2 22 3 1 | 32 22 | (-) 1670 | 0.009993 | | 2 1 1 1 | 3 22 3 1 | 33 22 | (+) 1671 | -0.009340 | | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.025302 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.023097 | | 2 1 1 1 | 7 23 1 1 | 7 23 | (-) 1723 | 0.012763 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1724 | -0.013944 | | 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.010389 | | 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1726 | -0.013104 | | 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1727 | 0.008389 | | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029621 | | 2 1 1 1 | 2 23 3 1 | 32 23 | (-) 1748 | -0.012756 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (+) 1749 | -0.013764 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.018461 | | 2 1 1 1 | 4 23 3 1 | 34 23 | (+) 1750 | -0.014940 | | 2 1 1 1 | 4 23 3 1 | 34 23 | (-) 1750 | 0.016879 | | 2 1 1 1 | 7 23 3 1 | 37 23 | (+) 1753 | 0.006769 | | 2 1 1 1 | 7 23 3 1 | 37 23 | (-) 1753 | -0.007550 | | 2 1 1 1 | 12 24 1 1 | 12 24 | (-) 1806 | -0.008215 | | 2 1 1 1 | 2 24 2 1 | 17 24 | (-) 1811 | 0.009911 | | 2 1 1 1 | 7 24 3 1 | 37 24 | (-) 1831 | 0.018450 | | 2 1 1 1 | 8 24 3 1 | 38 24 | (-) 1832 | -0.015431 | | 2 1 1 1 | 9 24 3 1 | 39 24 | (-) 1833 | -0.010470 | | 2 1 1 1 | 10 24 3 1 | 40 24 | (-) 1834 | 0.006720 | | 2 1 1 1 | 11 24 3 1 | 41 24 | (-) 1835 | -0.011341 | | 2 1 1 1 | 1 25 1 1 | 1 25 | (+) 1873 | 0.010341 | | 2 1 1 1 | 1 25 1 1 | 1 25 | (-) 1873 | -0.012782 | | 2 1 1 1 | 2 25 1 1 | 2 25 | (+) 1874 | 0.006828 | | 2 1 1 1 | 2 25 1 1 | 2 25 | (-) 1874 | -0.008034 | | 2 1 1 1 | 3 25 1 1 | 3 25 | (-) 1875 | 0.007463 | | 2 1 1 1 | 4 17 1 2 | 4 44 | (+) 3358 | 0.025203 | | 2 1 1 1 | 5 17 1 2 | 5 44 | (-) 3359 | 0.012862 | | 2 1 1 1 | 6 17 1 2 | 6 44 | (+) 3360 | -0.024289 | | 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022739 | | 2 1 1 1 | 7 17 1 2 | 7 44 | (+) 3361 | -0.007483 | | 2 1 1 1 | 7 17 1 2 | 7 44 | (-) 3361 | -0.020988 | | 2 1 1 1 | 8 17 1 2 | 8 44 | (+) 3362 | -0.009704 | | 2 1 1 1 | 9 17 1 2 | 9 44 | (+) 3363 | -0.008502 | | 2 1 1 1 | 9 17 1 2 | 9 44 | (-) 3363 | -0.007772 | | 2 1 1 1 | 10 17 1 2 | 10 44 | (+) 3364 | -0.007100 | | 2 1 1 1 | 11 17 1 2 | 11 44 | (-) 3365 | 0.008115 | | 2 1 1 1 | 14 17 1 2 | 14 44 | (-) 3368 | -0.007161 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022258 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.008291 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.014499 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.007444 | | 2 1 1 1 | 7 18 3 2 | 37 45 | (+) 3469 | 0.015039 | | 2 1 1 1 | 8 18 3 2 | 38 45 | (+) 3470 | -0.007169 | | 2 1 1 1 | 8 18 3 2 | 38 45 | (-) 3470 | 0.011844 | | 2 1 1 1 | 9 18 3 2 | 39 45 | (+) 3471 | -0.011832 | | 2 1 1 1 | 9 18 3 2 | 39 45 | (-) 3471 | -0.009867 | | 2 1 1 1 | 10 18 3 2 | 40 45 | (-) 3472 | -0.011690 | | 2 1 1 1 | 11 18 3 2 | 41 45 | (+) 3473 | -0.008114 | | 2 1 1 1 | 12 18 3 2 | 42 45 | (-) 3474 | -0.006235 | | 2 1 1 1 | 13 19 2 2 | 28 46 | (-) 3538 | -0.009496 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | -0.008528 | | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | -0.021048 | | 1 1 2 1 | 16 22 1 1 | 61 22 | (-) 1699 | -0.014927 | | 1 1 2 1 | 17 22 1 1 | 62 22 | (-) 1700 | 0.021522 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.024977 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029491 | | 1 1 2 1 | 2 23 1 1 | 47 23 | (+) 1763 | 0.010644 | | 1 1 2 1 | 2 23 1 1 | 47 23 | (-) 1763 | -0.011917 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (+) 1764 | -0.014234 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.017909 | | 1 1 2 1 | 4 23 1 1 | 49 23 | (+) 1765 | -0.014128 | | 1 1 2 1 | 4 23 1 1 | 49 23 | (-) 1765 | 0.017121 | | 1 1 2 1 | 7 23 1 1 | 52 23 | (-) 1768 | -0.007476 | | 1 1 2 1 | 19 24 1 1 | 64 24 | (-) 1858 | -0.014446 | | 1 1 2 1 | 20 24 1 1 | 65 24 | (-) 1859 | -0.009709 | | 1 1 2 1 | 21 24 1 1 | 66 24 | (-) 1860 | 0.008058 | | 1 1 2 1 | 27 25 1 1 | 72 25 | (-) 1944 | -0.006410 | | 1 1 2 1 | 14 1 1 2 | 59 28 | (-) 2165 | -0.007516 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.007060 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.006514 | | 1 1 2 1 | 15 17 1 2 | 60 44 | (-) 3414 | 0.006981 | | 1 1 2 1 | 2 18 1 2 | 47 45 | (-) 3479 | -0.006198 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.008698 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.013669 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.028064 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.013525 | | 4 1 3 1 | 3 17 1 2 | 75 44 | (-) 3429 | 0.006731 | | 3 3 2 1 | 1 11 1 1 | 19 11 | (-) 9157 | 0.020988 | | 3 3 2 1 | 2 11 1 1 | 20 11 | (-) 9158 | 0.011690 | | 3 3 2 1 | 13 14 1 1 | 31 14 | (-) 9313 | -0.007161 | | 3 3 2 1 | 14 14 1 1 | 32 14 | (-) 9314 | -0.006198 | | 2 3 3 1 | 7 5 1 2 | 40 20 | (+) 9610 | 0.007483 | | 2 3 3 1 | 7 5 1 2 | 40 20 | (-) 9610 | -0.012763 | | 2 3 3 1 | 8 5 1 2 | 41 20 | (-) 9611 | -0.006720 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.022008 | | 4 1 1 3 | 2 4 3 1 | 14 55 | (-) 11264 | -0.012423 | | 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | -0.007742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197730 Printed all double excitations greater than 0.006010 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2409865579 6.5575778165 2 0.4342993319 11.8178859821 3 0.5555950193 15.1185095365 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.252177001267995 @@ 3 2 -124.058864227282385 @@ 3 3 -123.937568539826259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7943 % Double Excitation Contribution : 5.2057 % ||T1||/||T2|| : 4.2673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.931592 | | 3 1 | 2 3 | 32 | | 0.248002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086405 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105149 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062941 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.050800 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194725 Printed all double excitations greater than 0.045632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0032 % Double Excitation Contribution : 8.9968 % ||T1||/||T2|| : 3.1804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.247228 | | 3 1 | 2 3 | 32 | | 0.908500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.076216 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.222667 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.075238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.190791 Printed all double excitations greater than 0.059989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7311 % Double Excitation Contribution : 10.2689 % ||T1||/||T2|| : 2.9560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.348947 | | 3 1 | 1 2 | 16 | | -0.822134 | | 3 1 | 2 2 | 17 | | -0.273393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.133452 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.097049 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.088294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.189453 Printed all double excitations greater than 0.064090 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1351307644 3.6770951484 2 0.4239356373 11.5358755077 3 0.5307562270 14.4426116147 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.358032794778623 @@ 3 2 -124.069227921839456 @@ 3 3 -123.962407332169207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4936 % Double Excitation Contribution (+/-): 0.0684 % / 0.4379 % ||T1||/||T2|| : 14.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.909369 | | 3 1 | 2 3 | 32 | | 0.402925 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024027 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018212 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9239 % Double Excitation Contribution (+/-): 0.1136 % / 0.9625 % ||T1||/||T2|| : 9.5878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.397119 | | 3 1 | 2 3 | 32 | | 0.904166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022282 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.027064 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042472 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038218 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.036374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7427 % Double Excitation Contribution (+/-): 0.5248 % / 1.7325 % ||T1||/||T2|| : 6.5803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.906642 | | 3 1 | 2 2 | 17 | | -0.359581 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 1 3 1 | 35 1 | (-) 35 | 0.008987 | | 3 1 1 1 | 13 1 3 1 | 43 1 | (-) 43 | 0.006593 | | 3 1 1 1 | 10 2 1 1 | 10 2 | (-) 88 | -0.008330 | | 3 1 1 1 | 10 2 2 1 | 25 2 | (-) 103 | -0.008267 | | 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1666 | -0.008719 | | 3 1 1 1 | 2 22 3 1 | 32 22 | (+) 1670 | -0.008083 | | 3 1 1 1 | 2 22 3 1 | 32 22 | (-) 1670 | 0.009993 | | 3 1 1 1 | 3 22 3 1 | 33 22 | (+) 1671 | -0.009340 | | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.025302 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.023097 | | 3 1 1 1 | 7 23 1 1 | 7 23 | (-) 1723 | -0.012763 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1724 | -0.013944 | | 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.010389 | | 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1726 | -0.013104 | | 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1727 | 0.008389 | | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029491 | | 3 1 1 1 | 2 23 3 1 | 32 23 | (-) 1748 | -0.011917 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.017909 | | 3 1 1 1 | 4 23 3 1 | 34 23 | (-) 1750 | 0.017121 | | 3 1 1 1 | 7 23 3 1 | 37 23 | (-) 1753 | -0.007476 | | 3 1 1 1 | 12 24 1 1 | 12 24 | (-) 1806 | -0.008215 | | 3 1 1 1 | 2 24 2 1 | 17 24 | (-) 1811 | 0.009911 | | 3 1 1 1 | 7 24 3 1 | 37 24 | (-) 1831 | 0.018450 | | 3 1 1 1 | 8 24 3 1 | 38 24 | (-) 1832 | -0.015431 | | 3 1 1 1 | 9 24 3 1 | 39 24 | (-) 1833 | -0.010470 | | 3 1 1 1 | 10 24 3 1 | 40 24 | (-) 1834 | -0.006720 | | 3 1 1 1 | 11 24 3 1 | 41 24 | (-) 1835 | -0.011341 | | 3 1 1 1 | 1 25 1 1 | 1 25 | (-) 1873 | -0.014446 | | 3 1 1 1 | 2 25 1 1 | 2 25 | (-) 1874 | -0.009709 | | 3 1 1 1 | 3 25 1 1 | 3 25 | (-) 1875 | 0.008058 | | 3 1 1 1 | 4 17 1 2 | 4 44 | (+) 3358 | 0.025203 | | 3 1 1 1 | 5 17 1 2 | 5 44 | (-) 3359 | 0.012862 | | 3 1 1 1 | 6 17 1 2 | 6 44 | (+) 3360 | -0.024289 | | 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022739 | | 3 1 1 1 | 7 17 1 2 | 7 44 | (+) 3361 | 0.007483 | | 3 1 1 1 | 7 17 1 2 | 7 44 | (-) 3361 | 0.020988 | | 3 1 1 1 | 8 17 1 2 | 8 44 | (+) 3362 | -0.009704 | | 3 1 1 1 | 9 17 1 2 | 9 44 | (+) 3363 | -0.008502 | | 3 1 1 1 | 9 17 1 2 | 9 44 | (-) 3363 | -0.007772 | | 3 1 1 1 | 10 17 1 2 | 10 44 | (+) 3364 | -0.007100 | | 3 1 1 1 | 11 17 1 2 | 11 44 | (-) 3365 | 0.008115 | | 3 1 1 1 | 14 17 1 2 | 14 44 | (-) 3368 | 0.007161 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022258 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.008291 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.014499 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.007444 | | 3 1 1 1 | 7 18 3 2 | 37 45 | (+) 3469 | 0.015039 | | 3 1 1 1 | 8 18 3 2 | 38 45 | (+) 3470 | -0.007169 | | 3 1 1 1 | 8 18 3 2 | 38 45 | (-) 3470 | 0.011844 | | 3 1 1 1 | 9 18 3 2 | 39 45 | (+) 3471 | -0.011832 | | 3 1 1 1 | 9 18 3 2 | 39 45 | (-) 3471 | -0.009867 | | 3 1 1 1 | 10 18 3 2 | 40 45 | (-) 3472 | 0.011690 | | 3 1 1 1 | 11 18 3 2 | 41 45 | (+) 3473 | -0.008114 | | 3 1 1 1 | 12 18 3 2 | 42 45 | (-) 3474 | -0.006235 | | 3 1 1 1 | 13 19 1 2 | 13 46 | (-) 3523 | -0.009496 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029621 | | 4 1 2 1 | 2 23 1 1 | 47 23 | (-) 1763 | -0.012756 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (+) 1764 | -0.013764 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.018461 | | 4 1 2 1 | 4 23 1 1 | 49 23 | (+) 1765 | -0.014940 | | 4 1 2 1 | 4 23 1 1 | 49 23 | (-) 1765 | 0.016879 | | 4 1 2 1 | 2 18 1 2 | 47 45 | (-) 3479 | 0.006198 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | -0.008528 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | -0.021048 | | 1 1 3 1 | 10 22 1 1 | 61 22 | (-) 1699 | -0.014927 | | 1 1 3 1 | 11 22 1 1 | 62 22 | (-) 1700 | 0.021522 | | 1 1 3 1 | 1 23 1 1 | 52 23 | (+) 1768 | 0.006769 | | 1 1 3 1 | 1 23 1 1 | 52 23 | (-) 1768 | -0.007550 | | 1 1 3 1 | 13 24 1 1 | 64 24 | (-) 1858 | -0.012782 | | 1 1 3 1 | 14 24 1 1 | 65 24 | (-) 1859 | -0.008034 | | 1 1 3 1 | 15 24 1 1 | 66 24 | (-) 1860 | 0.007463 | | 1 1 3 1 | 21 25 1 1 | 72 25 | (-) 1944 | -0.006410 | | 1 1 3 1 | 8 1 1 2 | 59 28 | (-) 2165 | -0.007516 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.028064 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.013525 | | 1 1 3 1 | 9 17 1 2 | 60 44 | (-) 3414 | 0.006731 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.007060 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.006514 | | 1 1 3 1 | 24 17 1 2 | 75 44 | (-) 3429 | 0.006981 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.008698 | | 4 2 1 1 | 4 2 2 3 | 10 32 | (+) 10156 | -0.010341 | | 4 2 1 1 | 5 2 2 3 | 11 32 | (+) 10157 | -0.006828 | | 3 2 2 1 | 1 11 1 1 | 19 11 | (-) 9157 | 0.020988 | | 3 2 2 1 | 2 11 1 1 | 20 11 | (-) 9158 | 0.011690 | | 3 2 2 1 | 13 14 1 1 | 31 14 | (-) 9313 | -0.007161 | | 3 2 2 1 | 14 14 1 1 | 32 14 | (-) 9314 | -0.006198 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.024977 | | 3 2 2 1 | 11 15 1 2 | 29 30 | (+) 10079 | -0.010644 | | 3 2 2 1 | 12 15 1 2 | 30 30 | (+) 10080 | 0.014234 | | 3 2 2 1 | 13 15 1 2 | 31 30 | (+) 10081 | 0.014128 | | 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | -0.007742 | | 2 2 3 1 | 7 5 1 2 | 40 20 | (+) 9610 | 0.007483 | | 2 2 3 1 | 7 5 1 2 | 40 20 | (-) 9610 | -0.012763 | | 2 2 3 1 | 8 5 1 2 | 41 20 | (-) 9611 | -0.006720 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.013669 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.022008 | | 2 2 3 1 | 11 15 1 2 | 44 30 | (-) 10094 | -0.012423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197730 Printed all double excitations greater than 0.006010 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4226617604 11.5012115524 2 0.4471332582 12.1671148828 3 0.4692458962 12.7688303708 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.070501798796357 @@ 4 2 -124.046030300937701 @@ 4 3 -124.023917662956933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.4271 % Double Excitation Contribution : 53.5729 % ||T1||/||T2|| : 0.9309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.423586 | | 2 3 | 2 1 | 35 | | 0.152205 | | 3 2 | 1 1 | 19 | | 0.423586 | | 3 2 | 2 1 | 20 | | 0.152205 | | 4 1 | 1 3 | 13 | | 0.229353 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.592862 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.262067 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.262067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.136275 Printed all double excitations greater than 0.146387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7098 % Double Excitation Contribution : 6.2902 % ||T1||/||T2|| : 3.8598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.640889 | | 2 3 | 2 1 | 35 | | 0.227009 | | 3 2 | 1 1 | 19 | | -0.640889 | | 3 2 | 2 1 | 20 | | -0.227009 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.054734 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.054734 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.054734 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.054734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193608 Printed all double excitations greater than 0.050161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.4176 % Double Excitation Contribution : 45.5824 % ||T1||/||T2|| : 1.0926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.458774 | | 2 3 | 2 1 | 35 | | 0.160171 | | 3 2 | 1 1 | 19 | | 0.458774 | | 3 2 | 2 1 | 20 | | 0.160171 | | 4 1 | 1 3 | 13 | | -0.253733 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.544353 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.235010 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.235010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.147537 Printed all double excitations greater than 0.135029 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4161808341 11.3248565777 2 0.4334562137 11.7949435701 3 0.4648566291 12.6493923383 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.076982725063516 @@ 4 2 -124.059707345436877 @@ 4 3 -124.028306930023447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.2732 % Double Excitation Contribution (+/-): 0.7264 % / 31.0004 % ||T1||/||T2|| : 1.4669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.546936 | | 2 3 | 2 1 | 35 | | -0.195570 | | 3 2 | 1 1 | 19 | | 0.546936 | | 3 2 | 2 1 | 20 | | 0.195570 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.449989 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.205458 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.205458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.165255 Printed all double excitations greater than 0.112653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0161 % Double Excitation Contribution (+/-): 0.4836 % / 1.5003 % ||T1||/||T2|| : 7.0288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.651185 | | 2 3 | 2 1 | 35 | | 0.233894 | | 3 2 | 1 1 | 19 | | 0.651185 | | 3 2 | 2 1 | 20 | | 0.233894 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.006958 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.006958 | | 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | -0.006797 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | 0.011165 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.014598 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.007311 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.007852 | | 1 2 3 1 | 8 1 1 1 | 59 1 | (-) 59 | 0.005830 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.005661 | | 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.006182 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.015535 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.008108 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.015535 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.008108 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.005661 | | 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.006182 | | 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | 0.006797 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.007311 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.011165 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.014598 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.007852 | | 3 1 1 2 | 1 20 1 1 | 1 65 | (-) 4993 | 0.005830 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.010405 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.014317 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.007212 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.009390 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | 0.009776 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | -0.011976 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.026628 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.010920 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.016316 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.011269 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.013571 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | -0.005667 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | 0.011740 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | -0.009220 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | 0.006301 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.008295 | | 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | 0.006494 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.007212 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.009390 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | 0.009776 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | -0.011976 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.021329 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.009590 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.013250 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.013383 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.026628 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.010920 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.016316 | | 4 1 1 1 | 6 26 2 3 | 12 80 | (-) 9888 | 0.006088 | | 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | -0.005777 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.008333 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.006051 | | 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.007040 | | 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | 0.006494 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.018297 | | 3 1 2 1 | 4 17 1 2 | 22 44 | (-) 8170 | 0.006149 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.021329 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.009590 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.009791 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.013250 | | 3 1 2 1 | 9 18 1 2 | 27 45 | (-) 8223 | 0.006088 | | 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | -0.005777 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.009504 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.005824 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.008345 | | 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | -0.007012 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.020710 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.020705 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.021448 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.015790 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.010632 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.007943 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.011476 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.005749 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006550 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008900 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.018297 | | 3 1 2 1 | 4 25 1 3 | 22 79 | (-) 9850 | 0.006149 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.009504 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.005824 | | 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.007040 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.008345 | | 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | -0.007012 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.020710 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.020705 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.021448 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.015790 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.010632 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.007943 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.011476 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.005749 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006550 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008900 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.010966 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.013383 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.008333 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.006051 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.010405 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.014317 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.011269 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.013571 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | -0.005667 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.011740 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | -0.009220 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | 0.006301 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.008295 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.009791 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.010966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.005634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7876 % Double Excitation Contribution (+/-): 0.5269 % / 15.6855 % ||T1||/||T2|| : 2.2733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.605966 | | 2 3 | 2 1 | 35 | | -0.212503 | | 3 2 | 1 1 | 19 | | 0.605966 | | 3 2 | 2 1 | 20 | | 0.212503 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.311284 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.139904 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.139904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.183071 Printed all double excitations greater than 0.080529 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4931635591698722 Iter. 1: Coupled cluster CC3 energy : -124.5051127690490205 Iter. 2: Coupled cluster CC3 energy : -124.5046778459280006 Iter. 3: Coupled cluster CC3 energy : -124.5052179536785815 Iter. 4: Coupled cluster CC3 energy : -124.5053774539321410 Iter. 5: Coupled cluster CC3 energy : -124.5053597235135783 Iter. 6: Coupled cluster CC3 energy : -124.5053576284504118 Iter. 7: Coupled cluster CC3 energy : -124.5053587341844548 Iter. 8: Coupled cluster CC3 energy : -124.5053583186716253 Iter. 9: Coupled cluster CC3 energy : -124.5053583202826530 CC3 energy converged to within 0.10D-07 is -124.505358320283 Final 2-norm of the CC vector function: 1.63429594D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1561098552 Total RSTAR energy: -124.4931635592 Total CC3 energy: -124.5053583203 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.422663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3512069457 9.5568271374 2 0.4014609298 10.9243076058 3 0.4031784847 10.9710446526 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.154151374553976 @@ 1 2 -124.103897390494097 @@ 1 3 -124.102179835575384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1762 % Double Excitation Contribution : 5.8238 % ||T1||/||T2|| : 4.0213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.932745 | | 1 1 | 2 3 | 56 | | 0.211855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.091614 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.065542 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.078945 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.057447 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.052990 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.058128 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.052990 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.058128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194089 Printed all double excitations greater than 0.048265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5444 % Double Excitation Contribution : 65.4556 % ||T1||/||T2|| : 0.7265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.279951 | | 2 2 | 1 1 | 82 | | 0.338741 | | 2 2 | 2 1 | 83 | | 0.125144 | | 3 3 | 1 1 | 97 | | -0.338741 | | 3 3 | 2 1 | 98 | | -0.125144 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.415644 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.359459 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.415644 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.359459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.117549 Printed all double excitations greater than 0.161809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7727 % Double Excitation Contribution : 13.2273 % ||T1||/||T2|| : 2.5613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.191672 | | 1 1 | 2 3 | 56 | | 0.892094 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.101410 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.103368 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.180123 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.103368 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.180123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.186304 Printed all double excitations greater than 0.072739 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= 0.403178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351303 9.559445 2 0.401644 10.929294 3 0.403237 10.972625 Converged root to diff. -0.000058 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.102121773025303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1860 % Double Excitation Contribution : 5.8140 % ||T1||/||T2|| : 4.0249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.932747 | | 1 1 | 2 3 | 56 | | 0.212035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.091544 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.065507 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.078933 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.057423 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.052883 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.058026 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.052883 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.058026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194099 Printed all double excitations greater than 0.048224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6570 % Double Excitation Contribution : 65.3430 % ||T1||/||T2|| : 0.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.279957 | | 2 2 | 1 1 | 82 | | 0.339467 | | 2 2 | 2 1 | 83 | | 0.125403 | | 3 3 | 1 1 | 97 | | -0.339467 | | 3 3 | 2 1 | 98 | | -0.125403 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.415213 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.359209 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.415213 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.359209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.117740 Printed all double excitations greater than 0.161670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7873 % Double Excitation Contribution : 13.2127 % ||T1||/||T2|| : 2.5629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.192037 | | 1 1 | 2 3 | 56 | | 0.892071 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.101369 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.103274 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.180038 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.103274 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.180038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.186319 Printed all double excitations greater than 0.072699 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= 0.401644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351309 9.559606 2 0.401655 10.929581 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.103703588217144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1860 % Double Excitation Contribution : 5.8140 % ||T1||/||T2|| : 4.0249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.932747 | | 1 1 | 2 3 | 56 | | 0.212035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.091544 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.065507 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.078933 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.057423 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.052883 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.058026 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.052883 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.058026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194099 Printed all double excitations greater than 0.048224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6570 % Double Excitation Contribution : 65.3430 % ||T1||/||T2|| : 0.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.279957 | | 2 2 | 1 1 | 82 | | 0.339467 | | 2 2 | 2 1 | 83 | | 0.125403 | | 3 3 | 1 1 | 97 | | -0.339467 | | 3 3 | 2 1 | 98 | | -0.125403 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.415213 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.359209 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.415213 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.359209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.117740 Printed all double excitations greater than 0.161670 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351550 9.566161 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351549 9.566137 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.153809254206067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2123 % Double Excitation Contribution : 5.7877 % ||T1||/||T2|| : 4.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.932824 | | 1 1 | 2 3 | 56 | | 0.212190 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.091406 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.065466 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.078918 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.057379 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.052533 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.057728 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.052533 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.057728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194126 Printed all double excitations greater than 0.048115 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.418017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3133940441 8.5278857432 2 0.3664220587 9.9708514219 3 0.4157257817 11.3124739708 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.191964276180641 @@ 1 2 -124.138936261597209 @@ 1 3 -124.089632538618531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7432 % Double Excitation Contribution (+/-): 0.2326 % / 1.0242 % ||T1||/||T2|| : 8.8638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.950364 | | 1 1 | 3 3 | 57 | | -0.274736 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035254 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039352 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023421 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.025192 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023421 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.025192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1181 % Double Excitation Contribution (+/-): 0.0960 % / 0.7859 % ||T1||/||T2|| : 10.6016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.979576 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032594 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.026910 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.020524 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.031008 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.031008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1679 % Double Excitation Contribution (+/-): 1.2698 % / 1.5623 % ||T1||/||T2|| : 5.8574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.641061 | | 2 2 | 2 1 | 83 | | 0.238035 | | 3 3 | 1 1 | 97 | | 0.641109 | | 3 3 | 2 1 | 98 | | 0.238053 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.060854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197148 Printed all double excitations greater than 0.033658 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= 0.415726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313401 8.528073 2 0.366425 9.970926 3 0.415733 11.312657 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.089625808059779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7432 % Double Excitation Contribution (+/-): 0.2326 % / 1.0242 % ||T1||/||T2|| : 8.8639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.950364 | | 1 1 | 3 3 | 57 | | -0.274736 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035254 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039352 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023420 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.025191 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023420 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.025191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1181 % Double Excitation Contribution (+/-): 0.0960 % / 0.7859 % ||T1||/||T2|| : 10.6017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.979577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032595 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.026911 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.020525 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.031007 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.031007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1690 % Double Excitation Contribution (+/-): 1.2692 % / 1.5618 % ||T1||/||T2|| : 5.8586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.641066 | | 2 2 | 2 1 | 83 | | 0.238040 | | 3 3 | 1 1 | 97 | | 0.641113 | | 3 3 | 2 1 | 98 | | 0.238058 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.060835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033651 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= 0.366425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313618 8.533989 2 0.366509 9.973214 Converged root to diff. -0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.138849421047411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7495 % Double Excitation Contribution (+/-): 0.2311 % / 1.0194 % ||T1||/||T2|| : 8.8865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.950363 | | 1 1 | 3 3 | 57 | | -0.274859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035204 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039329 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023283 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.025073 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023283 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.025073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1201 % Double Excitation Contribution (+/-): 0.0955 % / 0.7844 % ||T1||/||T2|| : 10.6134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.979584 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032579 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.026914 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.020515 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.030988 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.030988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018761 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313836 8.539912 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313835 8.539896 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.191522912162952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7558 % Double Excitation Contribution (+/-): 0.2297 % / 1.0145 % ||T1||/||T2|| : 8.9093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.950334 | | 1 1 | 3 3 | 57 | | -0.275059 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035172 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039305 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023135 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.024950 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023135 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.024950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022308 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.555595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2382506239 6.4831292650 2 0.4299187157 11.6986833520 3 0.5425584608 14.7637667340 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.267107696391534 @@ 2 2 -124.075439604581192 @@ 2 3 -123.962799859451266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0423 % Double Excitation Contribution : 5.9577 % ||T1||/||T2|| : 3.9730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.930548 | | 2 1 | 2 3 | 32 | | 0.238322 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094813 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.110518 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064305 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052124 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.193951 Printed all double excitations greater than 0.048817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1198 % Double Excitation Contribution : 10.8802 % ||T1||/||T2|| : 2.8620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.233799 | | 2 1 | 2 3 | 32 | | 0.901096 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.084297 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.244069 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.077898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.188807 Printed all double excitations greater than 0.065970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3593 % Double Excitation Contribution : 21.6407 % ||T1||/||T2|| : 1.9029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.221930 | | 2 1 | 1 2 | 16 | | -0.794556 | | 2 1 | 2 2 | 17 | | -0.274680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.164020 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.210589 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.109525 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.113653 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.110994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.177042 Printed all double excitations greater than 0.093039 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= 0.542558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238289 6.484183 2 0.429960 11.699806 3 0.542660 14.766530 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= 0.542660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238289 6.484175 2 0.429960 11.699799 3 0.542659 14.766514 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.962698914145591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0461 % Double Excitation Contribution : 5.9539 % ||T1||/||T2|| : 3.9744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.930550 | | 2 1 | 2 3 | 32 | | 0.238375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094768 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.110501 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064300 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052118 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.193955 Printed all double excitations greater than 0.048801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1277 % Double Excitation Contribution : 10.8723 % ||T1||/||T2|| : 2.8632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.233898 | | 2 1 | 2 3 | 32 | | 0.901117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.084223 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.244017 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.077892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.188815 Printed all double excitations greater than 0.065946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4653 % Double Excitation Contribution : 21.5347 % ||T1||/||T2|| : 1.9088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.222307 | | 2 1 | 1 2 | 16 | | -0.795095 | | 2 1 | 2 2 | 17 | | -0.274785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.163838 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.209657 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.109379 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.113059 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.110519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.177161 Printed all double excitations greater than 0.092811 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= 0.429960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238604 6.492756 2 0.430294 11.708902 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= 0.430294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238604 6.492734 2 0.430293 11.708880 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.075064888228880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0807 % Double Excitation Contribution : 5.9193 % ||T1||/||T2|| : 3.9867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.930585 | | 2 1 | 2 3 | 32 | | 0.238860 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094414 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.110333 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064235 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052064 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193990 Printed all double excitations greater than 0.048659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2233 % Double Excitation Contribution : 10.7767 % ||T1||/||T2|| : 2.8774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.234733 | | 2 1 | 2 3 | 32 | | 0.901447 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.083841 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.243037 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.077823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.188916 Printed all double excitations greater than 0.065656 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239076 6.505577 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239075 6.505551 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.266283705703657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1325 % Double Excitation Contribution : 5.8675 % ||T1||/||T2|| : 4.0054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.930657 | | 2 1 | 2 3 | 32 | | 0.239532 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.093878 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.110089 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064145 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.051915 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194044 Printed all double excitations greater than 0.048446 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.530756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1351024772 3.6763254156 2 0.4199174675 11.4265355453 3 0.5206050120 14.1663830035 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.370255843051893 @@ 2 2 -124.085440852756903 @@ 2 3 -123.984753308269205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3838 % Double Excitation Contribution (+/-): 0.0861 % / 0.5301 % ||T1||/||T2|| : 12.7001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.911731 | | 2 1 | 2 3 | 32 | | 0.396619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026974 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018666 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6523 % Double Excitation Contribution (+/-): 0.1622 % / 1.1855 % ||T1||/||T2|| : 8.5558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.387538 | | 2 1 | 2 3 | 32 | | 0.907345 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.036898 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045630 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038910 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.037484 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.023970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2683 % Double Excitation Contribution (+/-): 1.8801 % / 5.8516 % ||T1||/||T2|| : 3.4545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.881457 | | 2 1 | 2 2 | 17 | | -0.353885 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.088941 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.105047 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.122941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192113 Printed all double excitations greater than 0.055612 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= 0.520605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135116 3.676703 2 0.419937 11.427072 3 0.520697 14.168894 Converged root to diff. -0.000092 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.984661040542761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3840 % Double Excitation Contribution (+/-): 0.0861 % / 0.5299 % ||T1||/||T2|| : 12.7024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.911721 | | 2 1 | 2 3 | 32 | | 0.396644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026973 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018664 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6525 % Double Excitation Contribution (+/-): 0.1621 % / 1.1854 % ||T1||/||T2|| : 8.5564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.387592 | | 2 1 | 2 3 | 32 | | 0.907321 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.036895 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045636 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038913 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.037485 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.023958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3864 % Double Excitation Contribution (+/-): 1.8495 % / 5.7641 % ||T1||/||T2|| : 3.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.882009 | | 2 1 | 2 2 | 17 | | -0.354131 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.087701 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.103917 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.121317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192236 Printed all double excitations greater than 0.055185 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= 0.419937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135273 3.680959 2 0.420250 11.435582 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= 0.420250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135272 3.680950 2 0.420249 11.435568 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.085108923579725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3881 % Double Excitation Contribution (+/-): 0.0854 % / 0.5265 % ||T1||/||T2|| : 12.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.911611 | | 2 1 | 2 3 | 32 | | 0.396930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026895 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018638 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6669 % Double Excitation Contribution (+/-): 0.1594 % / 1.1737 % ||T1||/||T2|| : 8.6030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.388197 | | 2 1 | 2 3 | 32 | | 0.907122 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.036391 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045539 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038892 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.037462 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.023570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023092 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135648 3.691183 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135648 3.691175 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 -124.369710135310839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3981 % Double Excitation Contribution (+/-): 0.0838 % / 0.5180 % ||T1||/||T2|| : 12.8512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.911355 | | 2 1 | 2 3 | 32 | | 0.397597 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026681 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018583 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015516 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.555595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2382506239 6.4831292650 2 0.4299187157 11.6986833520 3 0.5425584608 14.7637667340 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.267107696391534 @@ 3 2 -124.075439604581220 @@ 3 3 -123.962799859451266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0423 % Double Excitation Contribution : 5.9577 % ||T1||/||T2|| : 3.9730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.930548 | | 3 1 | 2 3 | 32 | | 0.238322 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094813 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.110518 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064305 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052124 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.193951 Printed all double excitations greater than 0.048817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1198 % Double Excitation Contribution : 10.8802 % ||T1||/||T2|| : 2.8620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.233799 | | 3 1 | 2 3 | 32 | | 0.901096 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.084297 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.244069 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.077898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.188807 Printed all double excitations greater than 0.065970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3593 % Double Excitation Contribution : 21.6407 % ||T1||/||T2|| : 1.9029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.221930 | | 3 1 | 1 2 | 16 | | -0.794556 | | 3 1 | 2 2 | 17 | | -0.274680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.164020 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.113653 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.210589 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.109525 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.110994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.177042 Printed all double excitations greater than 0.093039 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= 0.542558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238289 6.484183 2 0.429960 11.699806 3 0.542660 14.766530 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= 0.542660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238289 6.484175 2 0.429960 11.699799 3 0.542659 14.766514 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.962698914145591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0461 % Double Excitation Contribution : 5.9539 % ||T1||/||T2|| : 3.9744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.930550 | | 3 1 | 2 3 | 32 | | 0.238375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094768 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.110501 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064300 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052118 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.193955 Printed all double excitations greater than 0.048801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1277 % Double Excitation Contribution : 10.8723 % ||T1||/||T2|| : 2.8632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.233898 | | 3 1 | 2 3 | 32 | | 0.901117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.084223 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.244017 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.077892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.188815 Printed all double excitations greater than 0.065946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4653 % Double Excitation Contribution : 21.5347 % ||T1||/||T2|| : 1.9088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.222307 | | 3 1 | 1 2 | 16 | | -0.795095 | | 3 1 | 2 2 | 17 | | -0.274785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.163838 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.113059 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.209657 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.109379 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.110519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.177161 Printed all double excitations greater than 0.092811 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= 0.429960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238604 6.492756 2 0.430294 11.708902 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= 0.430294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238604 6.492734 2 0.430293 11.708880 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.075064888228908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0807 % Double Excitation Contribution : 5.9193 % ||T1||/||T2|| : 3.9867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.930585 | | 3 1 | 2 3 | 32 | | 0.238860 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094414 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.110333 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064235 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052064 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193990 Printed all double excitations greater than 0.048659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2233 % Double Excitation Contribution : 10.7767 % ||T1||/||T2|| : 2.8774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.234733 | | 3 1 | 2 3 | 32 | | 0.901447 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.083841 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.243037 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.077823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.188916 Printed all double excitations greater than 0.065656 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239076 6.505577 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239075 6.505551 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.266283705703643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1325 % Double Excitation Contribution : 5.8675 % ||T1||/||T2|| : 4.0054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.930657 | | 3 1 | 2 3 | 32 | | 0.239532 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.093878 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.110089 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064145 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.051915 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194044 Printed all double excitations greater than 0.048446 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.530756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1351024772 3.6763254156 2 0.4199174675 11.4265355453 3 0.5206050120 14.1663830035 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.370255843051879 @@ 3 2 -124.085440852756932 @@ 3 3 -123.984753308269205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3838 % Double Excitation Contribution (+/-): 0.0861 % / 0.5301 % ||T1||/||T2|| : 12.7001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.911731 | | 3 1 | 2 3 | 32 | | 0.396619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026974 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018666 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6523 % Double Excitation Contribution (+/-): 0.1622 % / 1.1855 % ||T1||/||T2|| : 8.5558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.387538 | | 3 1 | 2 3 | 32 | | 0.907345 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.023970 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.036898 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045630 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038910 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.037484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2683 % Double Excitation Contribution (+/-): 1.8801 % / 5.8516 % ||T1||/||T2|| : 3.4545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.881457 | | 3 1 | 2 2 | 17 | | -0.353885 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.105047 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.088941 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.122941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192113 Printed all double excitations greater than 0.055612 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= 0.520605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135116 3.676703 2 0.419937 11.427072 3 0.520697 14.168894 Converged root to diff. -0.000092 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.984661040542747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3840 % Double Excitation Contribution (+/-): 0.0861 % / 0.5299 % ||T1||/||T2|| : 12.7024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.911721 | | 3 1 | 2 3 | 32 | | 0.396644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026973 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018664 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6525 % Double Excitation Contribution (+/-): 0.1621 % / 1.1854 % ||T1||/||T2|| : 8.5564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.387592 | | 3 1 | 2 3 | 32 | | 0.907321 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.023958 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.036895 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045636 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038913 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.037485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3864 % Double Excitation Contribution (+/-): 1.8495 % / 5.7641 % ||T1||/||T2|| : 3.4834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.882009 | | 3 1 | 2 2 | 17 | | -0.354131 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.103917 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.087701 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.121317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192236 Printed all double excitations greater than 0.055185 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= 0.419937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135273 3.680959 2 0.420250 11.435582 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= 0.420250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135272 3.680950 2 0.420249 11.435568 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.085108923579739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3881 % Double Excitation Contribution (+/-): 0.0854 % / 0.5265 % ||T1||/||T2|| : 12.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.911611 | | 3 1 | 2 3 | 32 | | 0.396930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026895 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018638 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6669 % Double Excitation Contribution (+/-): 0.1594 % / 1.1737 % ||T1||/||T2|| : 8.6030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.388197 | | 3 1 | 2 3 | 32 | | 0.907122 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.023570 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.036391 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045539 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038892 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.037462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023092 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135648 3.691183 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135648 3.691175 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 -124.369710135310825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3981 % Double Excitation Contribution (+/-): 0.0838 % / 0.5180 % ||T1||/||T2|| : 12.8512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.911355 | | 3 1 | 2 3 | 32 | | 0.397597 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026681 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018583 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015516 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.469246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4010100562 10.9120387124 2 0.4413389990 12.0094450685 3 0.4536517823 12.3444929468 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.104348264044290 @@ 4 2 -124.064019321286324 @@ 4 3 -124.051706537943261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2573 % Double Excitation Contribution : 74.7427 % ||T1||/||T2|| : 0.5813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.289290 | | 2 3 | 2 1 | 35 | | 0.106923 | | 3 2 | 1 1 | 19 | | 0.289290 | | 3 2 | 2 1 | 20 | | 0.106923 | | 4 1 | 1 3 | 13 | | 0.240276 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.715523 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.309209 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.309209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.100513 Printed all double excitations greater than 0.172908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2633 % Double Excitation Contribution : 9.7367 % ||T1||/||T2|| : 3.0447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.626868 | | 2 3 | 2 1 | 35 | | 0.229079 | | 3 2 | 1 1 | 19 | | -0.626868 | | 3 2 | 2 1 | 20 | | -0.229079 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.077743 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.077743 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.077743 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.077743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.190014 Printed all double excitations greater than 0.062408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6672 % Double Excitation Contribution : 28.3328 % ||T1||/||T2|| : 1.5904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.549821 | | 2 3 | 2 1 | 35 | | 0.200287 | | 3 2 | 1 1 | 19 | | 0.549821 | | 3 2 | 2 1 | 20 | | 0.200287 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.378882 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.158701 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.158701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.169313 Printed all double excitations greater than 0.106457 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= 0.453652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401163 10.916211 2 0.441380 12.010561 3 0.453723 12.346420 Converged root to diff. -0.000071 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.051635702961406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3375 % Double Excitation Contribution : 74.6625 % ||T1||/||T2|| : 0.5825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.289868 | | 2 3 | 2 1 | 35 | | 0.107126 | | 3 2 | 1 1 | 19 | | 0.289868 | | 3 2 | 2 1 | 20 | | 0.107126 | | 4 1 | 1 3 | 13 | | 0.240358 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.715088 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.309080 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.309080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.100673 Printed all double excitations greater than 0.172815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2903 % Double Excitation Contribution : 9.7097 % ||T1||/||T2|| : 3.0494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.626970 | | 2 3 | 2 1 | 35 | | 0.229096 | | 3 2 | 1 1 | 19 | | -0.626970 | | 3 2 | 2 1 | 20 | | -0.229096 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.077541 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.077541 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.077541 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.077541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.190042 Printed all double excitations greater than 0.062321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6223 % Double Excitation Contribution : 28.3777 % ||T1||/||T2|| : 1.5887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.549603 | | 2 3 | 2 1 | 35 | | 0.200190 | | 3 2 | 1 1 | 19 | | 0.549603 | | 3 2 | 2 1 | 20 | | 0.200190 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.379595 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.159030 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.159030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.169260 Printed all double excitations greater than 0.106542 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= 0.441380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401284 10.919486 2 0.441416 12.011552 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.063941898910230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3737 % Double Excitation Contribution : 74.6263 % ||T1||/||T2|| : 0.5831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.290086 | | 2 3 | 2 1 | 35 | | 0.107185 | | 3 2 | 1 1 | 19 | | 0.290086 | | 3 2 | 2 1 | 20 | | 0.107185 | | 4 1 | 1 3 | 13 | | 0.240522 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.714890 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.309057 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.309057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.100745 Printed all double excitations greater than 0.172773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3129 % Double Excitation Contribution : 9.6871 % ||T1||/||T2|| : 3.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.627057 | | 2 3 | 2 1 | 35 | | 0.229099 | | 3 2 | 1 1 | 19 | | -0.627057 | | 3 2 | 2 1 | 20 | | -0.229099 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.077389 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.077389 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.077389 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.077389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.190066 Printed all double excitations greater than 0.062248 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401662 10.929766 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401658 10.929674 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.103700188073248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6081 % Double Excitation Contribution : 74.3919 % ||T1||/||T2|| : 0.5867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.291829 | | 2 3 | 2 1 | 35 | | 0.107807 | | 3 2 | 1 1 | 19 | | 0.291829 | | 3 2 | 2 1 | 20 | | 0.107807 | | 4 1 | 1 3 | 13 | | 0.240581 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.713586 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.308678 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.308678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.101209 Printed all double excitations greater than 0.172501 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.464857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3882334892 10.5643706389 2 0.4294781014 11.6866936260 3 0.4495672619 12.2333474923 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.117124831041906 @@ 4 2 -124.075880218918741 @@ 4 3 -124.055791058364235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.8151 % Double Excitation Contribution (+/-): 1.4961 % / 61.6888 % ||T1||/||T2|| : 0.7633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.400808 | | 2 3 | 2 1 | 35 | | -0.146347 | | 3 2 | 1 1 | 19 | | 0.400808 | | 3 2 | 2 1 | 20 | | 0.146347 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.642566 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.289625 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.289625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.121351 Printed all double excitations greater than 0.158978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9098 % Double Excitation Contribution (+/-): 0.7252 % / 2.3650 % ||T1||/||T2|| : 5.6001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.645585 | | 2 3 | 2 1 | 35 | | 0.237584 | | 3 2 | 1 1 | 19 | | 0.645585 | | 3 2 | 2 1 | 20 | | 0.237584 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038583 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.038583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4897 % Double Excitation Contribution (+/-): 0.7676 % / 6.7427 % ||T1||/||T2|| : 3.5093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.634538 | | 2 3 | 2 1 | 35 | | -0.230610 | | 3 2 | 1 1 | 19 | | 0.634538 | | 3 2 | 2 1 | 20 | | 0.230610 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.164806 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.072798 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.072798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192343 Printed all double excitations greater than 0.054810 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= 0.449567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388418 10.569385 2 0.429509 11.687536 3 0.449631 12.235092 Converged root to diff. -0.000064 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.055726951501001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.9582 % Double Excitation Contribution (+/-): 1.4909 % / 61.5508 % ||T1||/||T2|| : 0.7657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.401582 | | 2 3 | 2 1 | 35 | | -0.146641 | | 3 2 | 1 1 | 19 | | 0.401582 | | 3 2 | 2 1 | 20 | | 0.146641 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.641819 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.289348 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.289348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.121587 Printed all double excitations greater than 0.158798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9185 % Double Excitation Contribution (+/-): 0.7232 % / 2.3583 % ||T1||/||T2|| : 5.6082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.645621 | | 2 3 | 2 1 | 35 | | 0.237579 | | 3 2 | 1 1 | 19 | | 0.645621 | | 3 2 | 2 1 | 20 | | 0.237579 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038479 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.038479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4783 % Double Excitation Contribution (+/-): 0.7659 % / 6.7557 % ||T1||/||T2|| : 3.5064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.634510 | | 2 3 | 2 1 | 35 | | -0.230568 | | 3 2 | 1 1 | 19 | | 0.634510 | | 3 2 | 2 1 | 20 | | 0.230568 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.165259 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.073013 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.073013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192331 Printed all double excitations greater than 0.054851 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= 0.429509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388656 10.575861 2 0.429550 11.688647 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.075808433563523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1403 % Double Excitation Contribution (+/-): 1.4823 % / 61.3774 % ||T1||/||T2|| : 0.7687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.402574 | | 2 3 | 2 1 | 35 | | -0.146989 | | 3 2 | 1 1 | 19 | | 0.402574 | | 3 2 | 2 1 | 20 | | 0.146989 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.640895 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.288995 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.288995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.121886 Printed all double excitations greater than 0.158568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9299 % Double Excitation Contribution (+/-): 0.7209 % / 2.3492 % ||T1||/||T2|| : 5.6189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.645671 | | 2 3 | 2 1 | 35 | | 0.237564 | | 3 2 | 1 1 | 19 | | 0.645671 | | 3 2 | 2 1 | 20 | | 0.237564 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038349 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.038349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035043 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389128 10.588724 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389126 10.588647 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.116232694353542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.5110 % Double Excitation Contribution (+/-): 1.4669 % / 61.0221 % ||T1||/||T2|| : 0.7748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.404581 | | 2 3 | 2 1 | 35 | | -0.147710 | | 3 2 | 1 1 | 19 | | 0.404581 | | 3 2 | 2 1 | 20 | | 0.147710 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.638983 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.288266 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.288266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.122492 Printed all double excitations greater than 0.158100 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1561098552 Total MP2 energy: -124.4810330745 Total CC2 energy: -124.4864223703 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3551479 | 9.66407 | 77945.957 | 97.22 | | ^1A1 | 2 | 0.4135516 | 11.25331 | 90764.078 | 97.37 | | ^1A1 | 3 | 0.4389725 | 11.94505 | 96343.331 | 94.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3138698 | 8.54083 | 68886.458 | 99.42 | | ^3A1 | 2 | 0.3615092 | 9.83717 | 79342.093 | 99.64 | | ^3A1 | 3 | 0.4136168 | 11.25509 | 90778.396 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2407260 | 6.55049 | 52833.251 | 97.16 | | ^1B1 | 2 | 0.4374134 | 11.90262 | 96001.146 | 96.79 | | ^1B1 | 3 | 0.5466160 | 14.87418 | 119968.340 | 93.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1287643 | 3.50386 | 28260.503 | 99.70 | | ^3B1 | 2 | 0.4199325 | 11.42694 | 92164.533 | 99.46 | | ^3B1 | 3 | 0.5215059 | 14.19090 | 114457.321 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2407260 | 6.55049 | 52833.251 | 97.16 | | ^1B2 | 2 | 0.4374134 | 11.90262 | 96001.146 | 96.79 | | ^1B2 | 3 | 0.5466160 | 14.87418 | 119968.340 | 93.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1287643 | 3.50386 | 28260.503 | 99.70 | | ^3B2 | 2 | 0.4199325 | 11.42694 | 92164.533 | 99.46 | | ^3B2 | 3 | 0.5215059 | 14.19090 | 114457.321 | 97.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4387103 | 11.93791 | 96285.778 | 93.89 | | ^1A2 | 2 | 0.4389720 | 11.94504 | 96343.211 | 93.30 | | ^1A2 | 3 | 0.6310662 | 17.17219 | 138503.024 | 93.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4269119 | 11.61686 | 93696.326 | 98.05 | | ^3A2 | 2 | 0.4379758 | 11.91793 | 96124.584 | 97.81 | | ^3A2 | 3 | 0.6173714 | 16.79953 | 135497.367 | 99.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1312744574 2 ^1A1 -124.0728707970 3 ^1A1 -124.0474498486 1 ^3A1 -124.1725525720 2 ^3A1 -124.1249131931 3 ^3A1 -124.0728055608 1 ^1B1 -124.2456963622 2 ^1B1 -124.0490089587 3 ^1B1 -123.9398063867 1 ^3B1 -124.3576580419 2 ^3B1 -124.0664898576 3 ^3B1 -123.9649164401 1 ^1B2 -124.2456963622 2 ^1B2 -124.0490089587 3 ^1B2 -123.9398063867 1 ^3B2 -124.3576580419 2 ^3B2 -124.0664898576 3 ^3B2 -123.9649164401 1 ^1A2 -124.0477120795 2 ^1A2 -124.0474503966 3 ^1A2 -123.8553561518 1 ^3A2 -124.0595104932 2 ^3A2 -124.0484465355 3 ^3A2 -123.8690509326 Total SCF energy: -124.1561098552 Total RSTAR energy: -124.4864223703 Total CCSD energy: -124.4931635592 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3583784 | 9.75197 | 78654.958 | 95.31 | | ^1A1 | 2 | 0.4083420 | 11.11155 | 89620.699 | 90.55 | | ^1A1 | 3 | 0.4226625 | 11.50123 | 92763.701 | 56.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3196884 | 8.69916 | 70163.490 | 99.02 | | ^3A1 | 2 | 0.3684478 | 10.02597 | 80864.935 | 99.27 | | ^3A1 | 3 | 0.4180173 | 11.37483 | 91744.199 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2409866 | 6.55758 | 52890.435 | 94.79 | | ^1B1 | 2 | 0.4342993 | 11.81789 | 95317.685 | 91.00 | | ^1B1 | 3 | 0.5555950 | 15.11851 | 121939.011 | 89.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1351308 | 3.67710 | 29657.774 | 99.49 | | ^3B1 | 2 | 0.4239356 | 11.53588 | 93043.117 | 98.92 | | ^3B1 | 3 | 0.5307562 | 14.44261 | 116487.526 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2409866 | 6.55758 | 52890.435 | 94.79 | | ^1B2 | 2 | 0.4342993 | 11.81789 | 95317.685 | 91.00 | | ^1B2 | 3 | 0.5555950 | 15.11851 | 121939.011 | 89.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1351308 | 3.67710 | 29657.774 | 99.49 | | ^3B2 | 2 | 0.4239356 | 11.53588 | 93043.117 | 98.92 | | ^3B2 | 3 | 0.5307562 | 14.44261 | 116487.526 | 97.74 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4226618 | 11.50121 | 92763.533 | 46.43 | | ^1A2 | 2 | 0.4471333 | 12.16711 | 98134.406 | 93.71 | | ^1A2 | 3 | 0.4692459 | 12.76883 | 102987.569 | 54.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4161808 | 11.32486 | 91341.134 | 68.27 | | ^3A2 | 2 | 0.4334562 | 11.79494 | 95132.642 | 98.02 | | ^3A2 | 3 | 0.4648566 | 12.64939 | 102024.236 | 83.79 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1347851958 2 ^1A1 -124.0848216046 3 ^1A1 -124.0705010354 1 ^3A1 -124.1734751719 2 ^3A1 -124.1247158004 3 ^3A1 -124.0751462272 1 ^1B1 -124.2521770013 2 ^1B1 -124.0588642273 3 ^1B1 -123.9375685398 1 ^3B1 -124.3580327948 2 ^3B1 -124.0692279218 3 ^3B1 -123.9624073322 1 ^1B2 -124.2521770013 2 ^1B2 -124.0588642273 3 ^1B2 -123.9375685398 1 ^3B2 -124.3580327948 2 ^3B2 -124.0692279218 3 ^3B2 -123.9624073322 1 ^1A2 -124.0705017988 2 ^1A2 -124.0460303009 3 ^1A2 -124.0239176630 1 ^3A2 -124.0769827251 2 ^3A2 -124.0597073454 3 ^3A2 -124.0283069300 Total SCF energy: -124.1561098552 Total RSTAR energy: -124.4931635592 Total CC3 energy: -124.5053583203 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3515491 | 9.56614 | 77156.101 | 94.21 | | ^1A1 | 2 | 0.4016547 | 10.92958 | 88153.023 | 34.66 | | ^1A1 | 3 | 0.4032365 | 10.97262 | 88500.192 | 86.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3138354 | 8.53990 | 68878.910 | 98.76 | | ^3A1 | 2 | 0.3665089 | 9.97321 | 80439.405 | 99.12 | | ^3A1 | 3 | 0.4157325 | 11.31266 | 91242.739 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2390746 | 6.50555 | 52470.812 | 94.13 | | ^1B1 | 2 | 0.4302934 | 11.70888 | 94438.492 | 89.22 | | ^1B1 | 3 | 0.5426594 | 14.76651 | 119099.972 | 78.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1356482 | 3.69117 | 29771.335 | 99.40 | | ^3B1 | 2 | 0.4202494 | 11.43557 | 92234.081 | 98.67 | | ^3B1 | 3 | 0.5206973 | 14.16889 | 114279.842 | 92.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2390746 | 6.50555 | 52470.812 | 94.13 | | ^1B2 | 2 | 0.4302934 | 11.70888 | 94438.492 | 89.22 | | ^1B2 | 3 | 0.5426594 | 14.76651 | 119099.972 | 78.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1356482 | 3.69117 | 29771.335 | 99.40 | | ^3B2 | 2 | 0.4202494 | 11.43557 | 92234.081 | 98.67 | | ^3B2 | 3 | 0.5206973 | 14.16889 | 114279.842 | 92.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4016581 | 10.92967 | 88153.770 | 25.61 | | ^1A2 | 2 | 0.4414164 | 12.01155 | 96879.705 | 90.31 | | ^1A2 | 3 | 0.4537226 | 12.34642 | 99580.603 | 71.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3891256 | 10.58865 | 85403.203 | 37.51 | | ^3A2 | 2 | 0.4295499 | 11.68865 | 94275.302 | 96.93 | | ^3A2 | 3 | 0.4496314 | 12.23509 | 98682.678 | 92.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1538092542 2 ^1A1 -124.1037035882 3 ^1A1 -124.1021217730 1 ^3A1 -124.1915229122 2 ^3A1 -124.1388494210 3 ^3A1 -124.0896258081 1 ^1B1 -124.2662837057 2 ^1B1 -124.0750648882 3 ^1B1 -123.9626989141 1 ^3B1 -124.3697101353 2 ^3B1 -124.0851089236 3 ^3B1 -123.9846610405 1 ^1B2 -124.2662837057 2 ^1B2 -124.0750648882 3 ^1B2 -123.9626989141 1 ^3B2 -124.3697101353 2 ^3B2 -124.0851089236 3 ^3B2 -123.9846610405 1 ^1A2 -124.1037001881 2 ^1A2 -124.0639418989 3 ^1A2 -124.0516357030 1 ^3A2 -124.1162326944 2 ^3A2 -124.0758084336 3 ^3A2 -124.0557269515 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12419.490 1284.047 Date and time (Linux) : Wed Oct 9 16:44:27 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 27 minutes 1 second Total wall time used in DALTON: 21 minutes 24 seconds Date and time (Linux) : Wed Oct 9 16:44:27 2019 Host name : nazare063.cluster