************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:34:04 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ 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 3.000 ******************************************************************* *********** 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-pVDZ" 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-pVDZ" 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 1.10064771 Isotope 1 5 : 0.00000000 0.00000000 -1.89935229 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 -1.8993522931 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1006477069 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 : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.566650 0.000000 1.000000 0.000000 IC 17.566650 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28769.23 MHz ( 0.959638 cm-1) @ Nuclear repulsion energy : 15.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F dxy 26 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 0.40906790 1.03974682 3.46822206 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.07 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 -26.383522 -7.697255 -1.662777 -0.796894 -0.423548 -0.221104 Huckel EWMO eigenvalues for symmetry : 2 -0.749109 -0.290791 Huckel EWMO eigenvalues for symmetry : 3 -0.749109 -0.290791 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:34:04 2019 Host name : nazare066.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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -123.962882500 1.22D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.993036 @ MULPOP B 0.54; F -0.54; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.042432816 5.27D-01 -7.96D-02 5 1 1 0 Virial theorem: -V/T = 2.010318 @ MULPOP B 0.35; F -0.35; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.055654295 1.38D-01 -1.32D-02 5 1 1 0 Virial theorem: -V/T = 2.002426 @ MULPOP B 0.41; F -0.41; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.057761500 4.69D-02 -2.11D-03 5 1 1 0 Virial theorem: -V/T = 2.003742 @ MULPOP B 0.40; F -0.40; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.058226814 1.71D-02 -4.65D-04 5 1 1 0 Virial theorem: -V/T = 2.003614 @ MULPOP B 0.40; F -0.40; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.058301828 2.45D-03 -7.50D-05 5 1 1 0 Virial theorem: -V/T = 2.003607 @ MULPOP B 0.40; F -0.40; ----------------------------------------------------------------------------- @ 7 -124.058303022 2.79D-04 -1.19D-06 5 1 1 0 Virial theorem: -V/T = 2.003616 @ MULPOP B 0.40; F -0.40; ----------------------------------------------------------------------------- @ 8 -124.058303035 3.31D-05 -1.36D-08 5 1 1 0 Virial theorem: -V/T = 2.003614 @ MULPOP B 0.40; F -0.40; ----------------------------------------------------------------------------- @ 9 -124.058303036 6.35D-06 -1.17D-10 5 1 1 0 Virial theorem: -V/T = 2.003614 @ MULPOP B 0.40; F -0.40; ----------------------------------------------------------------------------- @ 10 -124.058303036 6.81D-07 -2.30D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.058303035600 6.81D-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 -26.29634115 -7.78396117 -1.55191726 -0.71584509 -0.44317582 0.20179990 0.41983682 0.51156028 0.86498490 1.07278654 1.60780723 1.66754505 2.28794326 4.00152145 4.24592316 8.10965847 2 B1 -0.62853093 0.05582291 0.45268815 0.92783601 1.58250300 4.07472391 3 B2 -0.62853093 0.05582291 0.45268815 0.92783601 1.58250300 4.07472391 4 A2 0.86498490 4.00152145 E(LUMO) : 0.05582291 au (symmetry 3) - E(HOMO) : -0.44317582 au (symmetry 1) ------------------------------------------ gap : 0.49899873 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.058303035600 @ Nuclear repulsion: 15.000000000000 @ Electronic energy: -139.058303035600 @ Final gradient norm: 0.000000681179 Date and time (Linux) : Wed Oct 9 15:34:04 2019 Host name : nazare066.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 0.0000 0.9999 -0.0074 -0.0114 -0.0078 0.0295 -0.6083 2 B :s 0.0002 0.0011 0.1034 -0.5836 -0.8411 -0.1738 -2.6592 3 B :s 0.0004 0.0023 -0.0349 0.2124 -0.0609 -0.3540 3.5895 4 B :pz 0.0006 0.0047 0.0873 -0.2272 0.4566 -0.4446 0.4962 5 B :pz 0.0002 -0.0027 -0.0312 0.1266 -0.0888 -0.7861 -0.4730 6 B :dxx -0.0001 -0.0011 -0.0057 0.0039 -0.0057 -0.0104 -0.1754 7 B :dyy -0.0001 -0.0011 -0.0057 0.0039 -0.0057 -0.0104 -0.1754 8 B :dzz 0.0002 0.0000 0.0112 -0.0230 0.0259 0.0150 -0.1950 9 F :s 1.0005 0.0002 -0.0060 0.0040 -0.0012 -0.0272 -0.0011 10 F :s 0.0032 0.0011 0.9466 0.1970 0.0486 0.2001 -0.0596 11 F :s -0.0018 -0.0024 0.0078 0.0469 0.0247 0.5577 -0.1075 12 F :pz -0.0010 -0.0009 -0.0525 0.7741 -0.3673 -0.2971 -0.0573 13 F :pz 0.0011 0.0019 0.0020 0.0039 -0.0245 -0.1458 -0.0115 14 F :dxx -0.0005 0.0002 -0.0019 0.0023 -0.0014 -0.0127 0.0016 15 F :dyy -0.0005 0.0002 -0.0019 0.0023 -0.0014 -0.0127 0.0016 16 F :dzz -0.0006 0.0000 0.0025 -0.0105 0.0019 -0.0121 -0.0007 Orbital 8 9 10 11 12 13 14 1 B :s -0.2254 -0.0000 -0.0658 -0.0807 0.1945 -0.0239 0.0000 2 B :s -1.1433 -0.0000 -0.5733 0.9463 2.2316 -0.1395 0.0000 3 B :s 1.2591 0.0000 -0.1175 0.7679 -0.1529 -0.4793 -0.0000 4 B :pz -1.6127 -0.0000 -0.7521 -0.6352 -0.0350 -0.9053 0.0000 5 B :pz 1.7201 0.0000 0.1018 0.4604 -0.2022 -0.1627 0.0000 6 B :dxx -0.0766 -0.4998 0.3918 -0.5619 -0.4792 0.0912 -0.0212 7 B :dyy -0.0766 0.4998 0.3918 -0.5619 -0.4792 0.0912 0.0212 8 B :dzz 0.0784 -0.0000 -0.6748 -0.5129 -0.8566 -0.4293 -0.0000 9 F :s 0.0408 0.0000 0.0274 0.0949 -0.0818 -0.7100 0.0000 10 F :s 0.1576 0.0000 0.4035 0.4617 -0.2706 -2.8369 0.0000 11 F :s -0.4765 -0.0000 0.4270 -0.4807 0.7581 4.5446 -0.0000 12 F :pz -0.4472 -0.0000 0.0744 0.9785 -0.8669 0.3542 0.0000 13 F :pz 0.0651 0.0000 -0.8764 -1.5520 0.7133 -1.1394 -0.0000 14 F :dxx 0.0194 -0.0066 0.0114 0.0304 -0.0272 -0.1153 0.5002 15 F :dyy 0.0194 0.0066 0.0114 0.0304 -0.0272 -0.1153 -0.5002 16 F :dzz -0.0034 -0.0000 0.0011 0.0143 -0.0049 -0.2093 -0.0000 Orbital 15 1 B :s -0.0817 2 B :s -0.3233 3 B :s 0.2799 4 B :pz -0.6214 5 B :pz 0.2143 6 B :dxx 0.0133 7 B :dyy 0.0133 8 B :dzz -0.2864 9 F :s -0.1724 10 F :s -0.7026 11 F :s 1.1149 12 F :pz 0.1305 13 F :pz -0.5382 14 F :dxx -0.2942 15 F :dyy -0.2942 16 F :dzz 0.5929 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.1321 -0.7113 1.6646 -0.0668 -0.0640 0.0823 2 B :px -0.0005 -0.3460 -1.8009 0.1250 -0.2194 -0.0039 3 B :dxz -0.0386 0.0043 0.0304 1.0148 -0.3869 0.1929 4 F :px -0.9302 0.2433 -0.0141 -0.3629 -1.3230 0.0729 5 F :px -0.0359 0.0812 0.0666 0.0619 1.8165 -0.1555 6 F :dxz 0.0111 0.0051 -0.0088 -0.0286 0.0341 1.0092 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.1321 -0.7113 1.6646 -0.0668 -0.0640 0.0823 2 B :py -0.0005 -0.3460 -1.8009 0.1250 -0.2194 -0.0039 3 B :dyz -0.0386 0.0043 0.0304 1.0148 -0.3869 0.1929 4 F :py -0.9302 0.2433 -0.0141 -0.3629 -1.3230 0.0729 5 F :py -0.0359 0.0812 0.0666 0.0619 1.8165 -0.1555 6 F :dyz 0.0111 0.0051 -0.0088 -0.0286 0.0341 1.0092 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9995 -0.0425 2 F :dxy -0.0132 1.0003 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:34:04 2019 Host name : nazare066.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -124.3243810146123280 Iter. 1: Coupled cluster CC2 energy : -124.3237214349892810 Iter. 2: Coupled cluster CC2 energy : -124.3300064931593738 Iter. 3: Coupled cluster CC2 energy : -124.3337439702198424 Iter. 4: Coupled cluster CC2 energy : -124.3342837595730686 Iter. 5: Coupled cluster CC2 energy : -124.3342969368592748 Iter. 6: Coupled cluster CC2 energy : -124.3343093221860016 Iter. 7: Coupled cluster CC2 energy : -124.3343250663987192 Iter. 8: Coupled cluster CC2 energy : -124.3343216833883105 Iter. 9: Coupled cluster CC2 energy : -124.3343211963287160 Iter. 10: Coupled cluster CC2 energy : -124.3343216669496201 Iter. 11: Coupled cluster CC2 energy : -124.3343216195596597 Iter. 12: Coupled cluster CC2 energy : -124.3343216976294769 Iter. 13: Coupled cluster CC2 energy : -124.3343217005638195 CC2 energy converged to within 0.10D-07 is -124.334321700564 Final 2-norm of the CC vector function: 2.72242727D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0583030356 Total MP2 energy: -124.3243810146 Total CC2 energy: -124.3343217006 +--------------------------------------------+ ! 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: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2780958991 7.5673743582 2 0.2870568898 7.8112153185 3 0.3929727483 10.6933324372 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.056225801442793 @@ 1 2 -124.047264810761106 @@ 1 3 -123.941348952294177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5664 % Double Excitation Contribution : 7.4336 % ||T1||/||T2|| : 3.5288 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 | 56 | | 0.670705 | | 3 3 | 1 1 | 61 | | -0.670705 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 4 | 56 36 | 1576 | -0.055820 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.055837 | | 3 1 3 1 | 1 3 1 4 | 61 36 | 1866 | 0.055820 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.055837 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.108340 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.108340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192423 Printed all double excitations greater than 0.054529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1733 % Double Excitation Contribution : 9.8267 % ||T1||/||T2|| : 3.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.245689 | | 2 2 | 1 1 | 56 | | 0.632161 | | 3 3 | 1 1 | 61 | | 0.632161 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.104286 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.174856 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.104286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.189919 Printed all double excitations greater than 0.062695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7096 % Double Excitation Contribution : 4.2904 % ||T1||/||T2|| : 4.7231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.912950 | | 2 2 | 1 1 | 56 | | -0.219998 | | 3 3 | 1 1 | 61 | | -0.219998 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.052913 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.047432 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.060010 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.060010 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.069040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195663 Printed all double excitations greater than 0.041427 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2654225034 7.2225137173 2 0.2738913683 7.4529632554 3 0.2908422156 7.9142192725 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.068899197187392 @@ 1 2 -124.060430332233935 @@ 1 3 -124.043479484988239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2591 % Double Excitation Contribution (+/-): 1.5153 % / 1.2255 % ||T1||/||T2|| : 5.9569 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 | 56 | | 0.684468 | | 3 3 | 1 1 | 61 | | 0.684468 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.082026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197240 Printed all double excitations greater than 0.033111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0140 % Double Excitation Contribution (+/-): 0.8478 % / 2.1382 % ||T1||/||T2|| : 5.7000 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 | 56 | | -0.686309 | | 3 3 | 1 1 | 61 | | 0.686309 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.092131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196991 Printed all double excitations greater than 0.034560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3306 % Double Excitation Contribution (+/-): 0.1994 % / 0.4701 % ||T1||/||T2|| : 12.1813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.941542 | | 1 1 | 3 5 | 47 | | 0.293315 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.019639 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.018863 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.019639 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.018863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016364 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2176758967 5.9232624596 2 0.4110404681 11.1849801042 3 0.4298598271 11.6970809121 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.116645803816155 @@ 2 2 -123.923281232430128 @@ 2 3 -123.904461873448525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1824 % Double Excitation Contribution : 3.8176 % ||T1||/||T2|| : 5.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.215161 | | 2 1 | 1 5 | 21 | | 0.939174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.040035 | | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.043473 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.069852 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.060534 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.041807 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.044461 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.040767 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.052898 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.044461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196145 Printed all double excitations greater than 0.039077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8203 % Double Excitation Contribution : 7.1797 % ||T1||/||T2|| : 3.5956 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 | 26 | | -0.476711 | | 2 1 | 1 4 | 16 | | 0.799790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.076265 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.076393 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.057029 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.064446 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.082873 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.058874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.192687 Printed all double excitations greater than 0.053590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0323 % Double Excitation Contribution : 6.9677 % ||T1||/||T2|| : 3.6540 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 | 26 | | 0.843335 | | 2 1 | 1 4 | 16 | | 0.398598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.115999 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.095460 | | 1 1 2 1 | 2 11 1 4 | 27 44 | 1661 | -0.058265 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.068228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.192907 Printed all double excitations greater than 0.052793 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1111746281 3.0252155185 2 0.3639258660 9.9029265645 3 0.4038788576 10.9901027689 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.223147072504347 @@ 2 2 -123.970395834532980 @@ 2 3 -123.930442842945894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6003 % Double Excitation Contribution (+/-): 0.0951 % / 0.3046 % ||T1||/||T2|| : 15.7860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.964502 | | 2 1 | 2 5 | 22 | | -0.241295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.012668 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.013609 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.013700 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.017047 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199600 Printed all double excitations greater than 0.012644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4864 % Double Excitation Contribution (+/-): 0.7042 % / 1.8094 % ||T1||/||T2|| : 6.2277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.944008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.050663 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.046995 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049768 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.034607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.197470 Printed all double excitations greater than 0.031709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8632 % Double Excitation Contribution (+/-): 0.5613 % / 1.5755 % ||T1||/||T2|| : 6.7674 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 | 26 | | 0.949115 | | 1 2 | 3 1 | 28 | | 0.207657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.058688 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.045176 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.051971 | | 1 1 2 1 | 2 11 1 4 | 27 44 | (-) 1661 | 0.031580 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.031366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029236 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2176758967 5.9232624596 2 0.4110404681 11.1849801042 3 0.4298598271 11.6970809121 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.116645803816155 @@ 3 2 -123.923281232430128 @@ 3 3 -123.904461873448525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1824 % Double Excitation Contribution : 3.8176 % ||T1||/||T2|| : 5.0194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.215161 | | 3 1 | 1 5 | 21 | | 0.939174 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.040035 | | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.043473 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.060534 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.069852 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.041807 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.044461 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.040767 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.052898 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.044461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196145 Printed all double excitations greater than 0.039077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8203 % Double Excitation Contribution : 7.1797 % ||T1||/||T2|| : 3.5956 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 | 28 | | -0.476711 | | 3 1 | 1 4 | 16 | | 0.799790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.076393 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.076265 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.057029 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.058874 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.082873 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.064446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.192687 Printed all double excitations greater than 0.053590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0323 % Double Excitation Contribution : 6.9677 % ||T1||/||T2|| : 3.6540 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 | 28 | | 0.843335 | | 3 1 | 1 4 | 16 | | 0.398598 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 5 | 5 48 | 1791 | -0.058265 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.068228 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.095460 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.115999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.192907 Printed all double excitations greater than 0.052793 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1111746281 3.0252155185 2 0.3639258660 9.9029265645 3 0.4038788576 10.9901027689 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.223147072504347 @@ 3 2 -123.970395834532965 @@ 3 3 -123.930442842945894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6003 % Double Excitation Contribution (+/-): 0.0951 % / 0.3046 % ||T1||/||T2|| : 15.7860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.964502 | | 3 1 | 2 5 | 22 | | -0.241295 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.012668 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.017047 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.013609 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013269 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.013700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199600 Printed all double excitations greater than 0.012644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4864 % Double Excitation Contribution (+/-): 0.7042 % / 1.8094 % ||T1||/||T2|| : 6.2277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.944008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049768 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.050663 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.034607 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.046995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.197470 Printed all double excitations greater than 0.031709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8632 % Double Excitation Contribution (+/-): 0.5613 % / 1.5755 % ||T1||/||T2|| : 6.7674 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 | 28 | | 0.949115 | | 1 3 | 3 1 | 30 | | 0.207657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 5 | 5 48 | (-) 1791 | 0.031580 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.031366 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.051971 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.058688 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.045176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029236 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2780952973 7.5673579828 2 0.2797511405 7.6124157671 3 0.6745420382 18.3552225660 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.056226403227697 @@ 4 2 -124.054570560070488 @@ 4 3 -123.659779662409917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3704 % Double Excitation Contribution : 9.6296 % ||T1||/||T2|| : 3.0634 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 | 16 | | 0.662702 | | 3 2 | 1 1 | 11 | | 0.662702 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.111178 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.102930 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.102930 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.111178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.190127 Printed all double excitations greater than 0.062063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1312 % Double Excitation Contribution : 8.8688 % ||T1||/||T2|| : 3.2055 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 | 16 | | 0.665438 | | 3 2 | 1 1 | 11 | | -0.665438 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.098804 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.098804 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.098804 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.098804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190925 Printed all double excitations greater than 0.059561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8203 % Double Excitation Contribution : 10.1797 % ||T1||/||T2|| : 2.9704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.659792 | | 3 2 | 2 1 | 12 | | 0.659792 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.109393 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.101221 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.101221 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.109393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.189547 Printed all double excitations greater than 0.063811 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2738881938 7.4528768718 2 0.2786876007 7.5834753763 3 0.6760866343 18.3972531650 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.060433506774245 @@ 4 2 -124.055634099898214 @@ 4 3 -123.658235066271345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0139 % Double Excitation Contribution (+/-): 0.8478 % / 2.1383 % ||T1||/||T2|| : 5.6999 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 | 16 | | 0.686306 | | 3 2 | 1 1 | 11 | | 0.686306 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.048209 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.043930 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.043930 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.048209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196991 Printed all double excitations greater than 0.034561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7505 % Double Excitation Contribution (+/-): 0.8681 % / 2.3814 % ||T1||/||T2|| : 5.4565 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 | 16 | | 0.685745 | | 3 2 | 1 1 | 11 | | -0.685745 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.055127 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.046566 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.046566 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.055127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196724 Printed all double excitations greater than 0.036053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1999 % Double Excitation Contribution (+/-): 1.1905 % / 2.6096 % ||T1||/||T2|| : 5.0314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.683287 | | 3 2 | 2 1 | 12 | | 0.683287 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.041753 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.055365 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.051131 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.041753 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.051131 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.055365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196163 Printed all double excitations greater than 0.038988 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.3343217005638195 Iter. 1: Coupled cluster CCSD energy : -124.3285828526101966 Iter. 2: Coupled cluster CCSD energy : -124.3367177129385794 Iter. 3: Coupled cluster CCSD energy : -124.3412626737377451 Iter. 4: Coupled cluster CCSD energy : -124.3408505761778429 Iter. 5: Coupled cluster CCSD energy : -124.3408589064347183 Iter. 6: Coupled cluster CCSD energy : -124.3407408685953044 Iter. 7: Coupled cluster CCSD energy : -124.3407146581800191 Iter. 8: Coupled cluster CCSD energy : -124.3407137137034084 Iter. 9: Coupled cluster CCSD energy : -124.3407153868027137 Iter. 10: Coupled cluster CCSD energy : -124.3407148717901975 Iter. 11: Coupled cluster CCSD energy : -124.3407152812576157 Iter. 12: Coupled cluster CCSD energy : -124.3407152257732946 Iter. 13: Coupled cluster CCSD energy : -124.3407152094869161 Iter. 14: Coupled cluster CCSD energy : -124.3407151804586448 Iter. 15: Coupled cluster CCSD energy : -124.3407151728372071 CCSD energy converged to within 0.10D-07 is -124.340715172837 Final 2-norm of the CC vector function: 7.68332571D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0583030356 Total RSTAR energy: -124.3343217006 Total CCSD energy: -124.3407151728 +--------------------------------------------+ ! 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: 3902 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 0.2984538446 8.1213422343 2 0.3284244266 8.9368832572 3 0.4040795425 10.9955636827 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.042261328240215 @@ 1 2 -124.012290746196825 @@ 1 3 -123.936635630325540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2768 % Double Excitation Contribution : 7.7232 % ||T1||/||T2|| : 3.4566 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 | 56 | | 0.669851 | | 3 3 | 1 1 | 61 | | -0.669851 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.074088 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.074088 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.072310 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.072310 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.058722 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.058722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.192122 Printed all double excitations greater than 0.055581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2612 % Double Excitation Contribution : 6.7388 % ||T1||/||T2|| : 3.7201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.438679 | | 2 2 | 1 1 | 56 | | 0.584254 | | 3 3 | 1 1 | 61 | | 0.584254 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.064848 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.064848 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.061112 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.091693 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.061112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.193144 Printed all double excitations greater than 0.051918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2813 % Double Excitation Contribution : 10.7187 % ||T1||/||T2|| : 2.8861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.783964 | | 2 2 | 1 1 | 56 | | -0.345088 | | 3 3 | 1 1 | 61 | | -0.345088 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.070817 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.073707 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.137739 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.087343 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.137739 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.087343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.188978 Printed all double excitations greater than 0.065479 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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 0.2821381823 7.6773704789 2 0.2930420061 7.9740786171 3 0.2969457799 8.0803057072 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.058576990535030 @@ 1 2 -124.047673166755999 @@ 1 3 -124.043769392907421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6302 % Double Excitation Contribution (+/-): 1.0113 % / 1.3585 % ||T1||/||T2|| : 6.4185 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 | 56 | | 0.685136 | | 3 3 | 1 1 | 61 | | 0.685136 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.040030 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.038783 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.040030 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.038783 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.047996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5017 % Double Excitation Contribution (+/-): 0.7081 % / 1.7902 % ||T1||/||T2|| : 6.2472 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 | 56 | | -0.688073 | | 3 3 | 1 1 | 61 | | 0.688073 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.039773 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.039405 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.039773 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.039405 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.057756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197486 Printed all double excitations greater than 0.031612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9874 % Double Excitation Contribution (+/-): 0.1743 % / 0.8383 % ||T1||/||T2|| : 9.8873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.940140 | | 1 1 | 3 5 | 47 | | 0.298553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | -0.021402 | | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.021276 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.021769 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.021769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020125 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.2200729052 5.9884883763 2 0.4129510670 11.2369701445 3 0.4319537060 11.7540582553 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.120642267684815 @@ 2 2 -123.927764105820444 @@ 2 3 -123.908761466822796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2060 % Double Excitation Contribution : 5.7940 % ||T1||/||T2|| : 4.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.931718 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.051472 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.097384 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.051727 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064008 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.049000 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.053242 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.071426 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.050256 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.194120 Printed all double excitations greater than 0.048141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4377 % Double Excitation Contribution : 11.5623 % ||T1||/||T2|| : 2.7657 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 | 26 | | -0.564322 | | 2 1 | 1 4 | 16 | | 0.719365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.150623 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.073783 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.074179 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.136561 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.083016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.188083 Printed all double excitations greater than 0.068007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2445 % Double Excitation Contribution : 8.7555 % ||T1||/||T2|| : 3.2282 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 | 26 | | 0.779487 | | 1 2 | 3 1 | 28 | | 0.196146 | | 2 1 | 1 4 | 16 | | 0.483757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.060773 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.082816 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.061028 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.070180 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.106402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059180 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.1200686091 3.2672330539 2 0.3698209362 10.0633395833 3 0.4034300762 10.9778908065 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.220646563733183 @@ 2 2 -123.970894236658282 @@ 2 3 -123.937285096596028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4021 % Double Excitation Contribution (+/-): 0.0836 % / 0.5143 % ||T1||/||T2|| : 12.8939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963500 | | 2 1 | 2 5 | 22 | | -0.241979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024745 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.018488 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.015465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0850 % Double Excitation Contribution (+/-): 0.5007 % / 2.4143 % ||T1||/||T2|| : 5.7711 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 | 26 | | 0.208986 | | 2 1 | 1 4 | 16 | | 0.932496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.037979 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.056256 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.059758 | | 1 1 2 1 | 9 5 1 3 | 34 27 | (-) 1022 | -0.042174 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.039745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.197063 Printed all double excitations greater than 0.034147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7675 % Double Excitation Contribution (+/-): 0.3311 % / 1.9013 % ||T1||/||T2|| : 6.6177 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 | 26 | | 0.933647 | | 1 2 | 3 1 | 28 | | 0.237604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.046025 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.037884 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.050307 | | 4 1 3 1 | 2 11 1 4 | 38 44 | (-) 1672 | -0.032283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197755 Printed all double excitations greater than 0.029883 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.2200729052 5.9884883763 2 0.4129510670 11.2369701445 3 0.4319537060 11.7540582553 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.120642267684815 @@ 3 2 -123.927764105820444 @@ 3 3 -123.908761466822796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2060 % Double Excitation Contribution : 5.7940 % ||T1||/||T2|| : 4.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.931718 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.051472 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.097384 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.051727 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064008 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.049000 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.053242 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.071426 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.050256 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.194120 Printed all double excitations greater than 0.048141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4377 % Double Excitation Contribution : 11.5623 % ||T1||/||T2|| : 2.7657 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 | 28 | | -0.564322 | | 3 1 | 1 4 | 16 | | 0.719365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.150623 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.073783 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.083016 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.074179 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.136561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.188083 Printed all double excitations greater than 0.068007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2445 % Double Excitation Contribution : 8.7555 % ||T1||/||T2|| : 3.2282 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 | 28 | | 0.779487 | | 1 3 | 3 1 | 30 | | 0.196146 | | 3 1 | 1 4 | 16 | | 0.483757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.060773 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.106402 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.061028 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.070180 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.082816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059180 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.1200686091 3.2672330539 2 0.3698209362 10.0633395833 3 0.4034300762 10.9778908065 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.220646563733183 @@ 3 2 -123.970894236658282 @@ 3 3 -123.937285096596014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4021 % Double Excitation Contribution (+/-): 0.0836 % / 0.5143 % ||T1||/||T2|| : 12.8939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963500 | | 3 1 | 2 5 | 22 | | -0.241979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024745 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.018488 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.015465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0850 % Double Excitation Contribution (+/-): 0.5007 % / 2.4143 % ||T1||/||T2|| : 5.7711 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 | 28 | | 0.208986 | | 3 1 | 1 4 | 16 | | 0.932496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.037979 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.056256 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.039745 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.059758 | | 1 1 3 1 | 7 5 1 3 | 34 27 | (-) 1022 | -0.042174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.197063 Printed all double excitations greater than 0.034147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7675 % Double Excitation Contribution (+/-): 0.3311 % / 1.9013 % ||T1||/||T2|| : 6.6177 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 | 28 | | 0.933647 | | 1 3 | 3 1 | 30 | | 0.237604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.050307 | | 3 1 1 1 | 1 4 4 5 | 16 48 | (-) 1802 | -0.032283 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.037884 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.046025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197755 Printed all double excitations greater than 0.029883 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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 0.2984505753 8.1212532720 2 0.3015700407 8.2061382437 3 0.4277817680 11.6405340464 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.042264597541859 @@ 4 2 -124.039145132136241 @@ 4 3 -123.912933404860169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6712 % Double Excitation Contribution : 9.3288 % ||T1||/||T2|| : 3.1176 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 | 16 | | 0.663999 | | 3 2 | 1 1 | 11 | | 0.663999 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.116421 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.075305 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.073452 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.068051 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.068051 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.073452 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.075305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.190443 Printed all double excitations greater than 0.061086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8555 % Double Excitation Contribution : 7.1445 % ||T1||/||T2|| : 3.6051 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 | 16 | | 0.672035 | | 3 2 | 1 1 | 11 | | -0.672035 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.065239 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.075036 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.065239 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.065239 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.075036 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.065239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192723 Printed all double excitations greater than 0.053458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5242 % Double Excitation Contribution : 94.4758 % ||T1||/||T2|| : 0.2418 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 | 16 | | 0.100484 | | 3 2 | 1 1 | 11 | | 0.100484 | | 4 1 | 1 5 | 9 | | 0.185699 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.910811 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.208041 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.208041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.047007 Printed all double excitations greater than 0.194397 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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 0.2930448591 7.9741562521 2 0.2969508719 8.0804442680 3 0.3966585096 10.7936271044 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.047670313724296 @@ 4 2 -124.043764300891468 @@ 4 3 -123.944056663256106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5016 % Double Excitation Contribution (+/-): 0.7084 % / 1.7900 % ||T1||/||T2|| : 6.2470 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 | 16 | | 0.688073 | | 3 2 | 1 1 | 11 | | 0.688073 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.031678 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.039792 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.039402 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.039792 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.039402 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.031678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197486 Printed all double excitations greater than 0.031613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6589 % Double Excitation Contribution (+/-): 0.7281 % / 2.6130 % ||T1||/||T2|| : 5.3787 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 | 16 | | 0.685621 | | 3 2 | 1 1 | 11 | | -0.685621 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.072313 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.037197 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.040227 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.039308 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.040227 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.039308 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196631 Printed all double excitations greater than 0.036557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1612 % Double Excitation Contribution (+/-): 2.9748 % / 84.8640 % ||T1||/||T2|| : 0.3721 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 | 16 | | 0.243495 | | 3 2 | 1 1 | 11 | | -0.243495 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.860001 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.210361 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.210361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.069746 Printed all double excitations greater than 0.187445 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.3407151728372071 Iter. 1: Coupled cluster CC3 energy : -124.3505861097862777 Iter. 2: Coupled cluster CC3 energy : -124.3497284198276986 Iter. 3: Coupled cluster CC3 energy : -124.3506922725156016 Iter. 4: Coupled cluster CC3 energy : -124.3509785341875187 Iter. 5: Coupled cluster CC3 energy : -124.3509977723089435 Iter. 6: Coupled cluster CC3 energy : -124.3509770573559337 Iter. 7: Coupled cluster CC3 energy : -124.3509783495900365 Iter. 8: Coupled cluster CC3 energy : -124.3509780472880095 Iter. 9: Coupled cluster CC3 energy : -124.3509781113695851 Iter. 10: Coupled cluster CC3 energy : -124.3509781068080997 CC3 energy converged to within 0.10D-07 is -124.350978106808 Final 2-norm of the CC vector function: 1.77830863D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0583030356 Total RSTAR energy: -124.3407151728 Total CC3 energy: -124.3509781068 +--------------------------------------------+ ! 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: 3902 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= 0.404080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2865921737 7.7985697497 2 0.3054467287 8.3116282899 3 0.3881676305 10.5625785320 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.064385933122352 @@ 1 2 -124.045531378122348 @@ 1 3 -123.962810476286634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8108 % Double Excitation Contribution : 13.1892 % ||T1||/||T2|| : 2.5655 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 | 56 | | 0.647987 | | 3 3 | 1 1 | 61 | | -0.647987 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.109076 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.109076 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.123119 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.123119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.186345 Printed all double excitations greater than 0.072634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9182 % Double Excitation Contribution : 15.0818 % ||T1||/||T2|| : 2.3729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.415941 | | 2 2 | 1 1 | 56 | | 0.556776 | | 3 3 | 1 1 | 61 | | 0.556776 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.101881 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.101881 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.115926 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.208389 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.115926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.184302 Printed all double excitations greater than 0.077671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4216 % Double Excitation Contribution : 91.5784 % ||T1||/||T2|| : 0.3032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.211152 | | 2 2 | 1 1 | 56 | | 0.137827 | | 3 3 | 1 1 | 61 | | -0.137827 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.606434 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.262757 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.606434 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.262757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.058040 Printed all double excitations greater than 0.191393 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= 0.388168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286762 7.803199 2 0.305792 8.321023 3 0.388486 10.571238 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= 0.388486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286761 7.803175 2 0.305788 8.320902 3 0.388480 10.571067 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.962498547429291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8798 % Double Excitation Contribution : 13.1202 % ||T1||/||T2|| : 2.5733 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 | 56 | | 0.648260 | | 3 3 | 1 1 | 61 | | -0.648260 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.108743 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.108743 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.122493 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.122493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.186419 Printed all double excitations greater than 0.072444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0618 % Double Excitation Contribution : 14.9382 % ||T1||/||T2|| : 2.3863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.415922 | | 2 2 | 1 1 | 56 | | 0.557429 | | 3 3 | 1 1 | 61 | | 0.557429 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.101462 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.101462 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.115187 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.206604 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.115187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.184458 Printed all double excitations greater than 0.077300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4337 % Double Excitation Contribution : 91.5663 % ||T1||/||T2|| : 0.3035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.211416 | | 2 2 | 1 1 | 56 | | 0.137863 | | 3 3 | 1 1 | 61 | | -0.137863 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.606489 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.262866 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.606489 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.262866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.058082 Printed all double excitations greater than 0.191381 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= 0.305788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287598 7.825932 2 0.307423 8.365396 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= 0.307423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287581 7.825479 2 0.307390 8.364497 Converged root to diff. 0.000033 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.043588480619050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2073 % Double Excitation Contribution : 12.7927 % ||T1||/||T2|| : 2.6109 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 | 56 | | 0.649569 | | 3 3 | 1 1 | 61 | | -0.649569 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.106936 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.106936 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.119596 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.119596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.186770 Printed all double excitations greater than 0.071534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7367 % Double Excitation Contribution : 14.2633 % ||T1||/||T2|| : 2.4517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.416716 | | 2 2 | 1 1 | 56 | | 0.560150 | | 3 3 | 1 1 | 61 | | 0.560150 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.099373 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.099373 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.111623 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.198261 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.111623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.185188 Printed all double excitations greater than 0.075534 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287773 7.830702 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287773 7.830693 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.063205435186191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2845 % Double Excitation Contribution : 12.7155 % ||T1||/||T2|| : 2.6200 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 | 56 | | 0.649874 | | 3 3 | 1 1 | 61 | | -0.649874 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.106547 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.106547 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.118927 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.118927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.186852 Printed all double excitations greater than 0.071318 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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= 0.296946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2769417851 7.5359693174 2 0.2854588298 7.7677298932 3 0.2913882620 7.9290779509 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.074036321734653 @@ 1 2 -124.065519277029395 @@ 1 3 -124.059589844833738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4958 % Double Excitation Contribution (+/-): 2.3943 % / 2.1099 % ||T1||/||T2|| : 4.6045 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 | 56 | | 0.677708 | | 3 3 | 1 1 | 61 | | 0.677708 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.056397 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.055086 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.056397 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.055086 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.098230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195444 Printed all double excitations greater than 0.042446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1940 % Double Excitation Contribution (+/-): 1.2694 % / 3.5366 % ||T1||/||T2|| : 4.4505 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 | 56 | | -0.678405 | | 3 3 | 1 1 | 61 | | 0.678405 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.055616 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.056936 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.055616 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.056936 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.109015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195135 Printed all double excitations greater than 0.043845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5137 % Double Excitation Contribution (+/-): 0.2751 % / 1.2112 % ||T1||/||T2|| : 8.1413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.942877 | | 1 1 | 3 5 | 47 | | 0.290232 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.028853 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.024549 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.028853 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.024549 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.024734 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.025635 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.024734 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.025635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024383 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= 0.291388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276978 7.536962 2 0.285503 7.768936 3 0.291406 7.929562 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.059572057579942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5043 % Double Excitation Contribution (+/-): 2.3882 % / 2.1075 % ||T1||/||T2|| : 4.6090 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 | 56 | | 0.677737 | | 3 3 | 1 1 | 61 | | 0.677737 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.056352 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.055052 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.056352 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.055052 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.098039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195453 Printed all double excitations greater than 0.042406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2031 % Double Excitation Contribution (+/-): 1.2674 % / 3.5296 % ||T1||/||T2|| : 4.4550 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 | 56 | | -0.678439 | | 3 3 | 1 1 | 61 | | 0.678439 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.055573 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.056895 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.055573 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.056895 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.108818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195144 Printed all double excitations greater than 0.043804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5137 % Double Excitation Contribution (+/-): 0.2751 % / 1.2112 % ||T1||/||T2|| : 8.1413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.942877 | | 1 1 | 3 5 | 47 | | 0.290232 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.028854 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.024548 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.028854 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.024548 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.024735 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.025635 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.024735 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.025635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024383 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= 0.285503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277009 7.537812 2 0.285545 7.770079 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.065432935195503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5148 % Double Excitation Contribution (+/-): 2.3803 % / 2.1049 % ||T1||/||T2|| : 4.6147 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 | 56 | | 0.677777 | | 3 3 | 1 1 | 61 | | 0.677777 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.056296 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.055000 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.056296 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.055000 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.097774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2141 % Double Excitation Contribution (+/-): 1.2650 % / 3.5209 % ||T1||/||T2|| : 4.4603 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 | 56 | | -0.678480 | | 3 3 | 1 1 | 61 | | 0.678480 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.055515 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.056842 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.055515 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.056842 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.108565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.043754 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277031 7.538407 Converged root to diff. -0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.073946750116093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5291 % Double Excitation Contribution (+/-): 2.3693 % / 2.1016 % ||T1||/||T2|| : 4.6224 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 | 56 | | 0.677835 | | 3 3 | 1 1 | 61 | | 0.677835 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.056212 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.054916 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.056212 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.054916 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.097407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195478 Printed all double excitations greater than 0.042289 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.431954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2180231740 5.9327123541 2 0.3939379803 10.7195977372 3 0.4240027987 11.5377030628 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.132954932817768 @@ 2 2 -123.957040126493681 @@ 2 3 -123.926975308062680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8445 % Double Excitation Contribution : 7.1555 % ||T1||/||T2|| : 3.6021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.927244 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077384 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.066518 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101037 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065389 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.055199 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.081233 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.056399 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.192712 Printed all double excitations greater than 0.053499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7149 % Double Excitation Contribution : 28.2851 % ||T1||/||T2|| : 1.5923 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 | 26 | | -0.314151 | | 2 1 | 1 4 | 16 | | 0.758619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.174272 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.127819 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.319131 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.183294 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.140760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.169369 Printed all double excitations greater than 0.106368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4205 % Double Excitation Contribution : 18.5795 % ||T1||/||T2|| : 2.0934 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 | 26 | | 0.816080 | | 1 2 | 3 1 | 28 | | 0.218181 | | 2 1 | 1 4 | 16 | | 0.285392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.133738 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.113546 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.110662 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.163436 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.197341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.180467 Printed all double excitations greater than 0.086208 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= 0.424003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218051 5.933464 2 0.394086 10.723621 3 0.424071 11.539556 Converged root to diff. -0.000068 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.926907215396710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8518 % Double Excitation Contribution : 7.1482 % ||T1||/||T2|| : 3.6041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.927275 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077248 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.066377 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101055 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065381 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.055190 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.081182 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.056366 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.192719 Printed all double excitations greater than 0.053472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8352 % Double Excitation Contribution : 28.1648 % ||T1||/||T2|| : 1.5970 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 | 26 | | -0.315417 | | 2 1 | 1 4 | 16 | | 0.758834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.174303 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.127601 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.318134 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.182413 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.140288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.169511 Printed all double excitations greater than 0.106141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5029 % Double Excitation Contribution : 18.4971 % ||T1||/||T2|| : 2.0991 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 | 26 | | 0.816159 | | 1 2 | 3 1 | 28 | | 0.218130 | | 2 1 | 1 4 | 16 | | 0.286509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.133473 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.113226 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.110220 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.163151 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.196340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.180558 Printed all double excitations greater than 0.086016 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= 0.394086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218152 5.936207 2 0.394616 10.738041 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= 0.394616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218150 5.936160 2 0.394606 10.737789 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.956371607340714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8806 % Double Excitation Contribution : 7.1194 % ||T1||/||T2|| : 3.6119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.927404 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.076698 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.065777 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101058 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065368 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.055170 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.080985 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.056259 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.192749 Printed all double excitations greater than 0.053364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2722 % Double Excitation Contribution : 27.7278 % ||T1||/||T2|| : 1.6145 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 | 26 | | -0.320002 | | 2 1 | 1 4 | 16 | | 0.759605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.174960 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.126919 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.314246 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.179191 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.138265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.170026 Printed all double excitations greater than 0.105314 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218689 5.950828 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218687 5.950789 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 -124.132290622571617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0267 % Double Excitation Contribution : 6.9733 % ||T1||/||T2|| : 3.6524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.928041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.073928 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.062825 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101071 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.065279 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.055040 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.079989 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.055732 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.192901 Printed all double excitations greater than 0.052814 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.403430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1208750090 3.2891763116 2 0.3560111959 9.6875574347 3 0.3969395055 10.8012733910 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.230103097796587 @@ 2 2 -123.994966910907223 @@ 2 3 -123.954038601354071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1821 % Double Excitation Contribution (+/-): 0.1248 % / 0.6931 % ||T1||/||T2|| : 11.0120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963995 | | 2 1 | 2 5 | 22 | | -0.234945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.021001 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028466 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019389 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019595 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.020104 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6836 % Double Excitation Contribution (+/-): 2.4808 % / 7.8356 % ||T1||/||T2|| : 2.9484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.910121 | | 2 1 | 2 4 | 17 | | -0.192492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.065223 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.082582 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.128859 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.151796 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.133890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.189403 Printed all double excitations greater than 0.064238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9215 % Double Excitation Contribution (+/-): 4.6760 % / 13.4026 % ||T1||/||T2|| : 2.1287 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 | 26 | | 0.852333 | | 1 2 | 3 1 | 28 | | 0.237937 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.105901 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.188248 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.159517 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.225718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.181021 Printed all double excitations greater than 0.085038 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= 0.396940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120884 3.289415 2 0.356137 9.690974 3 0.397097 10.805571 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= 0.397097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120884 3.289412 2 0.356137 9.690968 3 0.397097 10.805550 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.953881422677540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1827 % Double Excitation Contribution (+/-): 0.1247 % / 0.6927 % ||T1||/||T2|| : 11.0159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963997 | | 2 1 | 2 5 | 22 | | -0.234952 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.020969 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028478 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019391 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019601 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.020083 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7811 % Double Excitation Contribution (+/-): 2.4495 % / 7.7694 % ||T1||/||T2|| : 2.9641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.910595 | | 2 1 | 2 4 | 17 | | -0.192598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.065373 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.082520 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.127751 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.150739 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.132856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.189506 Printed all double excitations greater than 0.063934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4903 % Double Excitation Contribution (+/-): 4.5038 % / 13.0059 % ||T1||/||T2|| : 2.1705 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 | 26 | | 0.857096 | | 1 2 | 3 1 | 28 | | 0.239048 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.104992 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.184335 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.156286 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.221057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.181648 Printed all double excitations greater than 0.083689 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= 0.356137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120951 3.291250 2 0.356864 9.710752 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= 0.356864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120951 3.291239 2 0.356864 9.710763 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.994114136095689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1881 % Double Excitation Contribution (+/-): 0.1236 % / 0.6884 % ||T1||/||T2|| : 11.0528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963980 | | 2 1 | 2 5 | 22 | | -0.235132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.020769 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028451 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019377 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019588 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.019924 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3485 % Double Excitation Contribution (+/-): 2.2675 % / 7.3840 % ||T1||/||T2|| : 3.0596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.913298 | | 2 1 | 2 4 | 17 | | -0.193239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.066373 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.082221 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.121159 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.144315 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.126676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.190104 Printed all double excitations greater than 0.062134 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121282 3.300256 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121282 3.300253 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 -124.229696036522384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2147 % Double Excitation Contribution (+/-): 0.1183 % / 0.6670 % ||T1||/||T2|| : 11.2402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963929 | | 2 1 | 2 5 | 22 | | -0.235873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.019827 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028271 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019323 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019523 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.019012 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017723 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.431954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2180231740 5.9327123541 2 0.3939379803 10.7195977372 3 0.4240027987 11.5377030628 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.132954932817768 @@ 3 2 -123.957040126493681 @@ 3 3 -123.926975308062680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8445 % Double Excitation Contribution : 7.1555 % ||T1||/||T2|| : 3.6021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.927244 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.066518 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077384 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101037 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065389 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.055199 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.081233 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.056399 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.192712 Printed all double excitations greater than 0.053499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7149 % Double Excitation Contribution : 28.2851 % ||T1||/||T2|| : 1.5923 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 | 28 | | -0.314151 | | 3 1 | 1 4 | 16 | | 0.758619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.174272 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.183294 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.127819 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.319131 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.140760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.169369 Printed all double excitations greater than 0.106368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4205 % Double Excitation Contribution : 18.5795 % ||T1||/||T2|| : 2.0934 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 | 28 | | 0.816080 | | 1 3 | 3 1 | 30 | | 0.218181 | | 3 1 | 1 4 | 16 | | 0.285392 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.163436 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.113546 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.110662 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.133738 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.197341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.180467 Printed all double excitations greater than 0.086208 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= 0.424003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218051 5.933464 2 0.394086 10.723621 3 0.424071 11.539556 Converged root to diff. -0.000068 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.926907215396710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8518 % Double Excitation Contribution : 7.1482 % ||T1||/||T2|| : 3.6041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.927275 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.066377 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077248 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101055 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065381 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.055190 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.081182 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.056366 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.192719 Printed all double excitations greater than 0.053472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8352 % Double Excitation Contribution : 28.1648 % ||T1||/||T2|| : 1.5970 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 | 28 | | -0.315417 | | 3 1 | 1 4 | 16 | | 0.758834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.174303 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.182413 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.127601 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.318134 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.140288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.169511 Printed all double excitations greater than 0.106141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5029 % Double Excitation Contribution : 18.4971 % ||T1||/||T2|| : 2.0991 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 | 28 | | 0.816159 | | 1 3 | 3 1 | 30 | | 0.218130 | | 3 1 | 1 4 | 16 | | 0.286509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.163151 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.113226 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.110220 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.133473 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.196340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.180558 Printed all double excitations greater than 0.086016 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= 0.394086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218152 5.936207 2 0.394616 10.738041 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= 0.394616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218150 5.936160 2 0.394606 10.737789 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.956371607340714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8806 % Double Excitation Contribution : 7.1194 % ||T1||/||T2|| : 3.6119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.927404 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.065777 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.076698 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101058 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065368 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.055170 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.080985 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.056259 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.192749 Printed all double excitations greater than 0.053364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2722 % Double Excitation Contribution : 27.7278 % ||T1||/||T2|| : 1.6145 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 | 28 | | -0.320002 | | 3 1 | 1 4 | 16 | | 0.759605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.174960 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.179191 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.126919 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.314246 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.138265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.170026 Printed all double excitations greater than 0.105314 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218689 5.950828 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218687 5.950789 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 -124.132290622571617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0267 % Double Excitation Contribution : 6.9733 % ||T1||/||T2|| : 3.6524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.928041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.062825 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.073928 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101071 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.065279 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.055040 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.079989 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.055732 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.065279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.192901 Printed all double excitations greater than 0.052814 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.403430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1208750090 3.2891763116 2 0.3560111959 9.6875574347 3 0.3969395055 10.8012733910 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.230103097796587 @@ 3 2 -123.994966910907223 @@ 3 3 -123.954038601354071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1821 % Double Excitation Contribution (+/-): 0.1248 % / 0.6931 % ||T1||/||T2|| : 11.0120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963995 | | 3 1 | 2 5 | 22 | | -0.234945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.021001 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028466 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019389 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019595 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.020104 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6836 % Double Excitation Contribution (+/-): 2.4808 % / 7.8356 % ||T1||/||T2|| : 2.9484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.910121 | | 3 1 | 2 4 | 17 | | -0.192492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.065223 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.151796 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.082582 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.128859 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.133890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.189403 Printed all double excitations greater than 0.064238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9215 % Double Excitation Contribution (+/-): 4.6760 % / 13.4026 % ||T1||/||T2|| : 2.1287 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 | 28 | | 0.852333 | | 1 3 | 3 1 | 30 | | 0.237937 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.159517 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.105901 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.188248 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.225718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.181021 Printed all double excitations greater than 0.085038 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= 0.396940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120884 3.289415 2 0.356137 9.690974 3 0.397097 10.805571 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= 0.397097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120884 3.289412 2 0.356137 9.690968 3 0.397097 10.805550 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.953881422677540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1827 % Double Excitation Contribution (+/-): 0.1247 % / 0.6927 % ||T1||/||T2|| : 11.0159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963997 | | 3 1 | 2 5 | 22 | | -0.234952 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.020969 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028478 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019391 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019601 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.020083 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7811 % Double Excitation Contribution (+/-): 2.4495 % / 7.7694 % ||T1||/||T2|| : 2.9641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.910595 | | 3 1 | 2 4 | 17 | | -0.192598 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.065373 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.150739 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.082520 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.127751 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.132856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.189506 Printed all double excitations greater than 0.063934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4903 % Double Excitation Contribution (+/-): 4.5038 % / 13.0059 % ||T1||/||T2|| : 2.1705 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 | 28 | | 0.857096 | | 1 3 | 3 1 | 30 | | 0.239048 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.156286 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.104992 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.184335 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.221057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.181648 Printed all double excitations greater than 0.083689 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= 0.356137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120951 3.291250 2 0.356864 9.710752 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= 0.356864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120951 3.291239 2 0.356864 9.710763 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.994114136095689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1881 % Double Excitation Contribution (+/-): 0.1236 % / 0.6884 % ||T1||/||T2|| : 11.0528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963980 | | 3 1 | 2 5 | 22 | | -0.235132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.020769 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028451 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019377 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019588 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.019924 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3485 % Double Excitation Contribution (+/-): 2.2675 % / 7.3840 % ||T1||/||T2|| : 3.0596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.913298 | | 3 1 | 2 4 | 17 | | -0.193239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.066373 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.144315 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.082221 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.121159 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.126676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.190104 Printed all double excitations greater than 0.062134 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121282 3.300256 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121282 3.300253 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 -124.229696036522398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2147 % Double Excitation Contribution (+/-): 0.1183 % / 0.6670 % ||T1||/||T2|| : 11.2402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963929 | | 3 1 | 2 5 | 22 | | -0.235873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.019827 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.028271 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019323 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019523 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.019012 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017723 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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= 0.427782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2863269505 7.7913526593 2 0.2904359050 7.9031629988 3 0.3876816192 10.5493534901 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.064651156321901 @@ 4 2 -124.060542201828071 @@ 4 3 -123.963296487647000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2860 % Double Excitation Contribution : 16.7140 % ||T1||/||T2|| : 2.2323 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 | 16 | | 0.634670 | | 3 2 | 1 1 | 11 | | 0.634670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.138067 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.124670 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.107456 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.118514 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.118514 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.107456 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.124670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.182522 Printed all double excitations greater than 0.081766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7914 % Double Excitation Contribution : 14.2086 % ||T1||/||T2|| : 2.4572 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 | 16 | | 0.644301 | | 3 2 | 1 1 | 11 | | -0.644301 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.118047 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.109130 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.118047 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.118047 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.109130 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.118047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.185247 Printed all double excitations greater than 0.075388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8146 % Double Excitation Contribution : 95.1854 % ||T1||/||T2|| : 0.2249 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 | 16 | | 0.104270 | | 3 2 | 1 1 | 11 | | 0.104270 | | 4 1 | 1 5 | 9 | | 0.159549 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.918096 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.198779 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.198779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.043885 Printed all double excitations greater than 0.195126 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= 0.387682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286771 7.803428 2 0.290833 7.913957 3 0.388497 10.571540 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= 0.388497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286760 7.803125 2 0.290824 7.913731 3 0.388481 10.571098 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.962497373466476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5257 % Double Excitation Contribution : 16.4743 % ||T1||/||T2|| : 2.2517 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 | 16 | | 0.635626 | | 3 2 | 1 1 | 11 | | 0.635626 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.137282 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.123221 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.106609 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.117027 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.117027 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.106609 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.123221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.182785 Printed all double excitations greater than 0.081177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0261 % Double Excitation Contribution : 13.9739 % ||T1||/||T2|| : 2.4812 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 | 16 | | 0.645225 | | 3 2 | 1 1 | 11 | | -0.645225 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.116417 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.108301 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.116417 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.116417 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.108301 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.116417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.185501 Printed all double excitations greater than 0.074763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8333 % Double Excitation Contribution : 95.1667 % ||T1||/||T2|| : 0.2254 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 | 16 | | 0.104367 | | 3 2 | 1 1 | 11 | | 0.104367 | | 4 1 | 1 5 | 9 | | 0.160049 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.918253 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.198999 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.198999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.043969 Printed all double excitations greater than 0.195107 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= 0.290824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287740 7.829794 2 0.291707 7.937764 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= 0.291707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287732 7.829580 2 0.291700 7.937562 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.059278043693482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0626 % Double Excitation Contribution : 15.9374 % ||T1||/||T2|| : 2.2966 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 | 16 | | 0.637760 | | 3 2 | 1 1 | 11 | | 0.637760 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.135532 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.119958 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.104632 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.113687 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.113687 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.104632 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.119958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.183371 Printed all double excitations greater than 0.079843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5356 % Double Excitation Contribution : 13.4644 % ||T1||/||T2|| : 2.5352 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 | 16 | | 0.647228 | | 3 2 | 1 1 | 11 | | -0.647228 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.112867 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.106388 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.112867 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.112867 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.106388 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.112867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.186049 Printed all double excitations greater than 0.073388 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287772 7.830663 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.063206543974886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0763 % Double Excitation Contribution : 15.9237 % ||T1||/||T2|| : 2.2978 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 | 16 | | 0.637814 | | 3 2 | 1 1 | 11 | | 0.637814 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.135513 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.119868 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.104601 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.113599 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.113599 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.104601 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.119868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.183386 Printed all double excitations greater than 0.079809 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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= 0.396659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2847338934 7.7480033722 2 0.2861709873 7.7871086857 3 0.3449101859 9.3854835872 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.066244213359624 @@ 4 2 -124.064807119490169 @@ 4 3 -124.006067920882103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9949 % Double Excitation Contribution (+/-): 1.3108 % / 3.6943 % ||T1||/||T2|| : 4.3566 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 | 16 | | 0.677604 | | 3 2 | 1 1 | 11 | | 0.677604 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.059536 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.056651 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.058059 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.053799 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.053799 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.056651 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.058059 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.059536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194931 Printed all double excitations greater than 0.044744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3626 % Double Excitation Contribution (+/-): 1.4199 % / 5.2175 % ||T1||/||T2|| : 3.7505 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 | 16 | | 0.672192 | | 3 2 | 1 1 | 11 | | -0.672192 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.107955 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.064224 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.058151 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.058094 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.054981 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.054981 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.058151 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.058094 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.064224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193249 Printed all double excitations greater than 0.051526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.3316 % Double Excitation Contribution (+/-): 6.1054 % / 75.5630 % ||T1||/||T2|| : 0.4738 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 | 16 | | 0.297785 | | 3 2 | 1 1 | 11 | | -0.297785 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.226593 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.796925 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.188330 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.188330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.085631 Printed all double excitations greater than 0.180741 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= 0.344910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285123 7.758592 2 0.286671 7.800721 3 0.346260 9.422212 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= 0.346260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285134 7.758903 2 0.286680 7.800971 3 0.346227 9.421307 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.004751417201831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1019 % Double Excitation Contribution (+/-): 1.2882 % / 3.6098 % ||T1||/||T2|| : 4.4064 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 | 16 | | 0.678033 | | 3 2 | 1 1 | 11 | | 0.678033 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.058394 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.056082 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.057485 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.052607 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.052607 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.056082 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.057485 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.058394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195040 Printed all double excitations greater than 0.044263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5116 % Double Excitation Contribution (+/-): 1.3922 % / 5.0961 % ||T1||/||T2|| : 3.7963 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 | 16 | | 0.672778 | | 3 2 | 1 1 | 11 | | -0.672778 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.106306 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.063149 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.057524 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.057509 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.053847 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.053847 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.057524 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.057509 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.063149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.193403 Printed all double excitations greater than 0.050945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1738 % Double Excitation Contribution (+/-): 6.0223 % / 75.8039 % ||T1||/||T2|| : 0.4713 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 | 16 | | 0.296536 | | 3 2 | 1 1 | 11 | | -0.296536 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.225008 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.799091 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.188962 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.188962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.085262 Printed all double excitations greater than 0.180916 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= 0.286680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285529 7.769644 2 0.287191 7.814875 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= 0.287191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285533 7.769757 2 0.287195 7.814984 Converged root to diff. -0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.063782723817312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2123 % Double Excitation Contribution (+/-): 1.2650 % / 3.5227 % ||T1||/||T2|| : 4.4595 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 | 16 | | 0.678478 | | 3 2 | 1 1 | 11 | | 0.678478 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.057217 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.055497 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.056859 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.051379 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.051379 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.055497 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.056859 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195154 Printed all double excitations greater than 0.043762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6678 % Double Excitation Contribution (+/-): 1.3643 % / 4.9679 % ||T1||/||T2|| : 3.8461 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 | 16 | | 0.673391 | | 3 2 | 1 1 | 11 | | -0.673391 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.104482 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.062034 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.056912 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.056824 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.052685 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.052685 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.056912 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.056824 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.062034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.193564 Printed all double excitations greater than 0.050328 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285520 7.769391 Converged root to diff. 0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.065458243791682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2123 % Double Excitation Contribution (+/-): 1.2650 % / 3.5227 % ||T1||/||T2|| : 4.4595 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 | 16 | | 0.678478 | | 3 2 | 1 1 | 11 | | 0.678478 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.057217 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.055497 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.056859 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.051379 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.051379 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.055497 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.056859 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195154 Printed all double excitations greater than 0.043762 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0583030356 Total MP2 energy: -124.3243810146 Total CC2 energy: -124.3343217006 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2780959 | 7.56737 | 61034.994 | 92.57 | | ^1A1 | 2 | 0.2870569 | 7.81122 | 63001.704 | 90.17 | | ^1A1 | 3 | 0.3929727 | 10.69333 | 86247.548 | 95.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2654225 | 7.22251 | 58253.506 | 97.26 | | ^3A1 | 2 | 0.2738914 | 7.45296 | 60112.207 | 97.01 | | ^3A1 | 3 | 0.2908422 | 7.91422 | 63832.487 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2176759 | 5.92326 | 47774.337 | 96.18 | | ^1B1 | 2 | 0.4110405 | 11.18498 | 90212.954 | 92.82 | | ^1B1 | 3 | 0.4298598 | 11.69708 | 94343.326 | 93.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1111746 | 3.02522 | 24400.010 | 99.60 | | ^3B1 | 2 | 0.3639259 | 9.90293 | 79872.495 | 97.49 | | ^3B1 | 3 | 0.4038789 | 10.99010 | 88641.163 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2176759 | 5.92326 | 47774.337 | 96.18 | | ^1B2 | 2 | 0.4110405 | 11.18498 | 90212.954 | 92.82 | | ^1B2 | 3 | 0.4298598 | 11.69708 | 94343.326 | 93.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1111746 | 3.02522 | 24400.010 | 99.60 | | ^3B2 | 2 | 0.3639259 | 9.90293 | 79872.495 | 97.49 | | ^3B2 | 3 | 0.4038789 | 10.99010 | 88641.163 | 97.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2780953 | 7.56736 | 61034.862 | 90.37 | | ^1A2 | 2 | 0.2797511 | 7.61242 | 61398.278 | 91.13 | | ^1A2 | 3 | 0.6745420 | 18.35522 | 148044.864 | 89.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2738882 | 7.45288 | 60111.510 | 97.01 | | ^3A2 | 2 | 0.2786876 | 7.58348 | 61164.858 | 96.75 | | ^3A2 | 3 | 0.6760866 | 18.39725 | 148383.863 | 96.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0562258014 2 ^1A1 -124.0472648108 3 ^1A1 -123.9413489523 1 ^3A1 -124.0688991972 2 ^3A1 -124.0604303322 3 ^3A1 -124.0434794850 1 ^1B1 -124.1166458038 2 ^1B1 -123.9232812324 3 ^1B1 -123.9044618734 1 ^3B1 -124.2231470725 2 ^3B1 -123.9703958345 3 ^3B1 -123.9304428429 1 ^1B2 -124.1166458038 2 ^1B2 -123.9232812324 3 ^1B2 -123.9044618734 1 ^3B2 -124.2231470725 2 ^3B2 -123.9703958345 3 ^3B2 -123.9304428429 1 ^1A2 -124.0562264032 2 ^1A2 -124.0545705601 3 ^1A2 -123.6597796624 1 ^3A2 -124.0604335068 2 ^3A2 -124.0556340999 3 ^3A2 -123.6582350663 Total SCF energy: -124.0583030356 Total RSTAR energy: -124.3343217006 Total CCSD energy: -124.3407151728 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2984538 | 8.12134 | 65503.047 | 92.28 | | ^1A1 | 2 | 0.3284244 | 8.93688 | 72080.829 | 93.26 | | ^1A1 | 3 | 0.4040795 | 10.99556 | 88685.208 | 89.28 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2821382 | 7.67737 | 61922.173 | 97.63 | | ^3A1 | 2 | 0.2930420 | 7.97408 | 64315.286 | 97.50 | | ^3A1 | 3 | 0.2969458 | 8.08031 | 65172.065 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2200729 | 5.98849 | 48300.419 | 94.21 | | ^1B1 | 2 | 0.4129511 | 11.23697 | 90632.282 | 88.44 | | ^1B1 | 3 | 0.4319537 | 11.75406 | 94802.880 | 91.24 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1200686 | 3.26723 | 26352.013 | 99.40 | | ^3B1 | 2 | 0.3698209 | 10.06334 | 81166.313 | 97.09 | | ^3B1 | 3 | 0.4034301 | 10.97789 | 88542.666 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2200729 | 5.98849 | 48300.419 | 94.21 | | ^1B2 | 2 | 0.4129511 | 11.23697 | 90632.282 | 88.44 | | ^1B2 | 3 | 0.4319537 | 11.75406 | 94802.880 | 91.24 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1200686 | 3.26723 | 26352.013 | 99.40 | | ^3B2 | 2 | 0.3698209 | 10.06334 | 81166.313 | 97.09 | | ^3B2 | 3 | 0.4034301 | 10.97789 | 88542.666 | 97.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2984506 | 8.12125 | 65502.329 | 90.67 | | ^1A2 | 2 | 0.3015700 | 8.20614 | 66186.973 | 92.86 | | ^1A2 | 3 | 0.4277818 | 11.64053 | 93887.245 | 5.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2930449 | 7.97416 | 64315.912 | 97.50 | | ^3A2 | 2 | 0.2969509 | 8.08044 | 65173.183 | 96.66 | | ^3A2 | 3 | 0.3966585 | 10.79363 | 87056.479 | 12.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0422613282 2 ^1A1 -124.0122907462 3 ^1A1 -123.9366356303 1 ^3A1 -124.0585769905 2 ^3A1 -124.0476731668 3 ^3A1 -124.0437693929 1 ^1B1 -124.1206422677 2 ^1B1 -123.9277641058 3 ^1B1 -123.9087614668 1 ^3B1 -124.2206465637 2 ^3B1 -123.9708942367 3 ^3B1 -123.9372850966 1 ^1B2 -124.1206422677 2 ^1B2 -123.9277641058 3 ^1B2 -123.9087614668 1 ^3B2 -124.2206465637 2 ^3B2 -123.9708942367 3 ^3B2 -123.9372850966 1 ^1A2 -124.0422645975 2 ^1A2 -124.0391451321 3 ^1A2 -123.9129334049 1 ^3A2 -124.0476703137 2 ^3A2 -124.0437643009 3 ^3A2 -123.9440566633 Total SCF energy: -124.0583030356 Total RSTAR energy: -124.3407151728 Total CC3 energy: -124.3509781068 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2877727 | 7.83069 | 63158.800 | 87.28 | | ^1A1 | 2 | 0.3073896 | 8.36450 | 67464.224 | 85.74 | | ^1A1 | 3 | 0.3884796 | 10.57107 | 85261.407 | 8.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2770314 | 7.53841 | 60801.354 | 95.53 | | ^3A1 | 2 | 0.2855452 | 7.77008 | 62669.921 | 95.21 | | ^3A1 | 3 | 0.2914060 | 7.92956 | 63956.235 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2186875 | 5.95079 | 47996.355 | 93.03 | | ^1B1 | 2 | 0.3946065 | 10.73779 | 86606.115 | 72.27 | | ^1B1 | 3 | 0.4240709 | 11.53956 | 93072.802 | 81.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1212821 | 3.30025 | 26618.337 | 99.21 | | ^3B1 | 2 | 0.3568640 | 9.71076 | 78322.588 | 90.35 | | ^3B1 | 3 | 0.3970967 | 10.80555 | 87152.648 | 82.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2186875 | 5.95079 | 47996.355 | 93.03 | | ^1B2 | 2 | 0.3946065 | 10.73779 | 86606.115 | 72.27 | | ^1B2 | 3 | 0.4240709 | 11.53956 | 93072.802 | 81.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1212821 | 3.30025 | 26618.337 | 99.21 | | ^3B2 | 2 | 0.3568640 | 9.71076 | 78322.588 | 90.35 | | ^3B2 | 3 | 0.3970967 | 10.80555 | 87152.648 | 82.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2877716 | 7.83066 | 63158.557 | 84.08 | | ^1A2 | 2 | 0.2917001 | 7.93756 | 64020.763 | 86.54 | | ^1A2 | 3 | 0.3884807 | 10.57110 | 85261.665 | 4.83 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2855199 | 7.76939 | 62664.366 | 95.21 | | ^3A2 | 2 | 0.2871954 | 7.81498 | 63032.100 | 93.67 | | ^3A2 | 3 | 0.3462267 | 9.42131 | 75987.974 | 18.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0632054352 2 ^1A1 -124.0435884806 3 ^1A1 -123.9624985474 1 ^3A1 -124.0739467501 2 ^3A1 -124.0654329352 3 ^3A1 -124.0595720576 1 ^1B1 -124.1322906226 2 ^1B1 -123.9563716073 3 ^1B1 -123.9269072154 1 ^3B1 -124.2296960365 2 ^3B1 -123.9941141361 3 ^3B1 -123.9538814227 1 ^1B2 -124.1322906226 2 ^1B2 -123.9563716073 3 ^1B2 -123.9269072154 1 ^3B2 -124.2296960365 2 ^3B2 -123.9941141361 3 ^3B2 -123.9538814227 1 ^1A2 -124.0632065440 2 ^1A2 -124.0592780437 3 ^1A2 -123.9624973735 1 ^3A2 -124.0654582438 2 ^3A2 -124.0637827238 3 ^3A2 -124.0047514172 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1669.405 224.289 Date and time (Linux) : Wed Oct 9 15:37:48 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 27 minutes 50 seconds Total wall time used in DALTON: 3 minutes 44 seconds Date and time (Linux) : Wed Oct 9 15:37:48 2019 Host name : nazare066.cluster