************************************************************************ *************** 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 15:28:34 2019 Host name : nazare076.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 1.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.44025908 Isotope 1 5 : 0.00000000 0.00000000 -0.75974092 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 -0.7597409172 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4402590828 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.810664 0.000000 1.000000 0.000000 IC 2.810664 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179807.69 MHz ( 5.997739 cm-1) @ Nuclear repulsion energy : 37.500000000000 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 0.16362716 0.41589873 1.38728882 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: 0.08 seconds Total wall time used in HERMIT: 0.04 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 -26.396559 -7.903953 -1.761153 -0.722407 -0.299380 -0.101648 Huckel EWMO eigenvalues for symmetry : 2 -0.858140 -0.181760 Huckel EWMO eigenvalues for symmetry : 3 -0.858140 -0.181760 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:28:34 2019 Host name : nazare076.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 -120.759441102 5.22D+00 -1.21D+02 5 1 1 0 Virial theorem: -V/T = 1.943362 @ MULPOP B -0.29; F 0.29; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -121.689545901 1.59D+00 -9.30D-01 5 1 1 0 Virial theorem: -V/T = 1.906658 @ MULPOP B -0.78; F 0.78; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -121.767529062 3.39D-01 -7.80D-02 5 1 1 0 Virial theorem: -V/T = 1.928925 @ MULPOP B -1.15; F 1.15; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -121.774176308 6.53D-02 -6.65D-03 5 1 1 0 Virial theorem: -V/T = 1.926139 @ MULPOP B -1.14; F 1.14; ----------------------------------------------------------------------------- @ 5 -121.774620095 1.44D-02 -4.44D-04 5 1 1 0 Virial theorem: -V/T = 1.926302 @ MULPOP B -1.16; F 1.16; ----------------------------------------------------------------------------- @ 6 -121.774656041 2.83D-03 -3.59D-05 5 1 1 0 Virial theorem: -V/T = 1.926245 @ MULPOP B -1.17; F 1.17; ----------------------------------------------------------------------------- @ 7 -121.774657447 4.92D-04 -1.41D-06 5 1 1 0 Virial theorem: -V/T = 1.926261 @ MULPOP B -1.17; F 1.17; ----------------------------------------------------------------------------- @ 8 -121.774657487 5.65D-05 -3.97D-08 5 1 1 0 Virial theorem: -V/T = 1.926257 @ MULPOP B -1.17; F 1.17; ----------------------------------------------------------------------------- @ 9 -121.774657487 4.74D-06 -3.44D-10 5 1 1 0 Virial theorem: -V/T = 1.926257 @ MULPOP B -1.17; F 1.17; ----------------------------------------------------------------------------- @ 10 -121.774657487 5.55D-07 -1.90D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -121.774657486915 5.55D-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 -26.53384975 -7.88782159 -1.90205937 -0.94648548 -0.33976984 0.22384102 0.43141179 0.88047523 0.99275850 1.51974282 1.67145342 2.49820486 3.83690073 4.22430178 7.49946712 8.16596116 2 B1 -1.14607253 0.19844375 0.67114169 1.26960447 1.54626474 4.50193374 3 B2 -1.14607253 0.19844375 0.67114169 1.26960447 1.54626474 4.50193374 4 A2 0.88047523 3.83690073 E(LUMO) : 0.19844375 au (symmetry 3) - E(HOMO) : -0.33976984 au (symmetry 1) ------------------------------------------ gap : 0.53821359 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.031 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -121.774657486915 @ Nuclear repulsion: 37.500000000000 @ Electronic energy: -159.274657486915 @ Final gradient norm: 0.000000555443 Date and time (Linux) : Wed Oct 9 15:28:34 2019 Host name : nazare076.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 0.0015 -1.0039 0.0478 0.0024 0.0413 0.0540 -0.0454 2 B :s 0.0039 -0.1073 -0.9314 0.9748 -0.5099 0.2213 -0.5928 3 B :s -0.0008 0.0702 0.5531 -0.6495 -0.3828 -1.2718 2.1147 4 B :pz 0.0028 -0.0605 -0.6373 0.8802 0.5315 -0.2714 0.9731 5 B :pz -0.0014 0.0299 0.3221 -0.4625 -0.0902 -0.9619 -1.1519 6 B :dxx -0.0009 -0.0012 0.0143 -0.0060 -0.0056 0.0935 -0.2602 7 B :dyy -0.0009 -0.0012 0.0143 -0.0060 -0.0056 0.0935 -0.2602 8 B :dzz -0.0002 -0.0099 -0.0600 0.0833 0.0422 -0.0008 -0.2725 9 F :s -1.0022 0.0110 -0.0090 0.0192 0.0166 -0.0053 0.0002 10 F :s -0.0143 -0.0918 -1.0713 0.0187 0.2428 0.2093 0.0796 11 F :s 0.0061 0.1294 0.7462 -0.9459 -0.1272 0.7727 -0.5221 12 F :pz 0.0068 0.0787 0.2037 -1.0994 -0.0246 0.1351 -0.0347 13 F :pz -0.0046 -0.0581 -0.1863 0.2962 0.0971 0.1210 0.5142 14 F :dxx 0.0016 0.0050 -0.0031 -0.0032 -0.0074 -0.0116 0.0017 15 F :dyy 0.0016 0.0050 -0.0031 -0.0032 -0.0074 -0.0116 0.0017 16 F :dzz 0.0004 -0.0101 -0.0167 0.0166 0.0182 0.0007 -0.0167 Orbital 8 9 10 11 12 13 14 1 B :s 0.0000 -0.2914 0.9697 0.0730 0.7390 0.0000 -1.2275 2 B :s 0.0000 -1.6205 4.4403 1.5174 2.5792 0.0000 -5.5361 3 B :s -0.0000 0.4646 -2.7430 0.7901 -2.1347 -0.0000 2.9624 4 B :pz 0.0000 -0.0768 -0.9390 -0.3983 -1.0715 0.0000 -3.4837 5 B :pz -0.0000 -0.3765 -0.1980 0.2968 0.6698 -0.0000 1.6087 6 B :dxx -0.4929 0.4426 -0.1435 -0.5927 0.4913 0.1542 0.3647 7 B :dyy 0.4929 0.4426 -0.1435 -0.5927 0.4913 -0.1542 0.3647 8 B :dzz -0.0000 -0.5346 -0.9928 -0.8777 -0.3255 -0.0000 -0.4406 9 F :s -0.0000 -0.0223 -0.1032 0.1389 0.8724 -0.0000 0.4628 10 F :s 0.0000 -0.2969 -0.6141 0.7236 3.2309 0.0000 1.7387 11 F :s -0.0000 1.4170 1.1447 -0.5468 -4.4641 -0.0000 1.7608 12 F :pz 0.0000 0.4193 -0.8204 0.7608 -0.5291 0.0000 -0.8277 13 F :pz 0.0000 -0.1823 2.5604 -0.6061 1.8171 0.0000 0.5838 14 F :dxx -0.0260 0.0132 -0.0463 0.0632 0.0349 -0.5158 0.2632 15 F :dyy 0.0260 0.0132 -0.0463 0.0632 0.0349 0.5158 0.2632 16 F :dzz -0.0000 -0.0203 0.0369 -0.0170 0.3691 -0.0000 -0.4940 Orbital 15 1 B :s -5.2670 2 B :s -16.9111 3 B :s 9.7399 4 B :pz -5.2552 5 B :pz 2.6705 6 B :dxx 0.4189 7 B :dyy 0.4189 8 B :dzz 0.0934 9 F :s 0.1117 10 F :s 1.0923 11 F :s 7.9418 12 F :pz -0.9128 13 F :pz -2.5197 14 F :dxx -0.4589 15 F :dyy -0.4589 16 F :dzz 0.0757 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px 0.5396 -0.0949 1.6705 1.6430 1.9512 2.4064 2 B :px -0.2670 -1.0621 -1.2627 -0.1623 -0.9294 -1.0660 3 B :dxz 0.1171 -0.0505 -0.4202 1.0364 1.4458 0.8934 4 F :px 0.9751 0.2898 -0.3272 0.8220 -1.0507 -0.0643 5 F :px -0.3295 0.1940 -0.1436 -2.8784 -0.6382 -1.6315 6 F :dxz -0.0624 -0.0158 -0.0363 -0.0605 -0.0385 1.1992 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py 0.5396 -0.0949 1.6705 1.6430 1.9512 2.4064 2 B :py -0.2670 -1.0621 -1.2627 -0.1623 -0.9294 -1.0660 3 B :dyz 0.1171 -0.0505 -0.4202 1.0364 1.4458 0.8934 4 F :py 0.9751 0.2898 -0.3272 0.8220 -1.0507 -0.0643 5 F :py -0.3295 0.1940 -0.1436 -2.8784 -0.6382 -1.6315 6 F :dyz -0.0624 -0.0158 -0.0363 -0.0605 -0.0385 1.1992 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9857 -0.3085 2 F :dxy -0.0520 1.0315 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 15:28:34 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -122.0056916144499866 Iter. 1: Coupled cluster CC2 energy : -122.0056076271491037 Iter. 2: Coupled cluster CC2 energy : -122.0067577508943799 Iter. 3: Coupled cluster CC2 energy : -122.0068842814439023 Iter. 4: Coupled cluster CC2 energy : -122.0068609055603019 Iter. 5: Coupled cluster CC2 energy : -122.0068597674781614 Iter. 6: Coupled cluster CC2 energy : -122.0068603765449495 Iter. 7: Coupled cluster CC2 energy : -122.0068604213001322 Iter. 8: Coupled cluster CC2 energy : -122.0068604133050769 CC2 energy converged to within 0.10D-07 is -122.006860413305 Final 2-norm of the CC vector function: 1.27891870D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.7746574869 Total MP2 energy: -122.0056916144 Total CC2 energy: -122.0068604133 +--------------------------------------------+ ! 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. 46 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3317915558 9.0285075017 2 0.5322264625 14.4826187575 3 0.7536597395 20.5081247359 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.675068857534356 @@ 1 2 -121.474633950816553 @@ 1 3 -121.253200673774458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9952 % Double Excitation Contribution : 2.0048 % ||T1||/||T2|| : 6.9914 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 | | 0.988638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.054562 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.085764 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.033909 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.036570 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.036570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7261 % Double Excitation Contribution : 1.2739 % ||T1||/||T2|| : 8.8034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.987709 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.059498 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.039051 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.026017 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.039050 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.026017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1591 % Double Excitation Contribution : 3.8409 % ||T1||/||T2|| : 5.0036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.968056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.058360 | | 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | 0.042388 | | 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | -0.043214 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.058746 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.050177 | | 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.047478 | | 2 1 2 1 | 4 1 1 4 | 59 34 | 1745 | 0.043140 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.050176 | | 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.047478 | | 3 1 3 1 | 4 1 1 4 | 64 34 | 2050 | 0.043140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196122 Printed all double excitations greater than 0.039196 -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3082619520 8.3882344142 2 0.4241500807 11.5417108075 3 0.7246670766 19.7191942463 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.698598461267068 @@ 1 2 -121.582710332644453 @@ 1 3 -121.282193336680876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5900 % Double Excitation Contribution (+/-): 0.0790 % / 0.3311 % ||T1||/||T2|| : 15.5851 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 | | 0.992206 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.032219 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.023006 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.017783 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.017783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199590 Printed all double excitations greater than 0.012806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8412 % Double Excitation Contribution (+/-): 0.0286 % / 0.1302 % ||T1||/||T2|| : 25.0760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.993825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.012820 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.009017 | | 1 1 1 1 | 5 2 5 5 | 49 46 | (-) 1222 | -0.008717 | | 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.008994 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.011654 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.011654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199841 Printed all double excitations greater than 0.007969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7337 % Double Excitation Contribution (+/-): 0.4535 % / 0.8128 % ||T1||/||T2|| : 8.8301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.979766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.023402 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.024136 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.028631 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.024966 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | 0.023431 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.024966 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | 0.023431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022506 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3109080166 8.4602374940 2 0.6716316201 18.2760260612 3 0.7372416549 20.0613659271 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.695952396690842 @@ 2 2 -121.335228793239651 @@ 2 3 -121.269618758405031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6880 % Double Excitation Contribution : 2.3120 % ||T1||/||T2|| : 6.5001 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 | | 0.987251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.059561 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.098917 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.049353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1067 % Double Excitation Contribution : 1.8933 % ||T1||/||T2|| : 7.1984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.985909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.043906 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.067230 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.047522 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.036666 | | 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.036666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9525 % Double Excitation Contribution : 4.0475 % ||T1||/||T2|| : 4.8689 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 | | -0.965770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.055163 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.061310 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.044053 | | 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | 0.046635 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.053929 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.043026 | | 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | 0.045759 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.058028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195911 Printed all double excitations greater than 0.040237 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2436826147 6.6309412541 2 0.5676570430 15.4467338969 3 0.7300343423 19.8652449751 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.763177798596686 @@ 2 2 -121.439203370293782 @@ 2 3 -121.276826070994304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7376 % Double Excitation Contribution (+/-): 0.0424 % / 0.2200 % ||T1||/||T2|| : 19.4954 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 | | 0.977047 | | 2 1 | 2 5 | 22 | | -0.200356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010919 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026129 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.013724 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.010494 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.011503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199737 Printed all double excitations greater than 0.010245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7809 % Double Excitation Contribution (+/-): 0.0489 % / 0.1702 % ||T1||/||T2|| : 21.3424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.978215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014159 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.011901 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.010515 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.009394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199781 Printed all double excitations greater than 0.009361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5245 % Double Excitation Contribution (+/-): 0.4892 % / 0.9862 % ||T1||/||T2|| : 8.1717 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 | | 0.972815 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.027066 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025290 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.026922 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.028682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024294 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3109080166 8.4602374940 2 0.6716316201 18.2760260612 3 0.7372416549 20.0613659271 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.695952396690842 @@ 3 2 -121.335228793239651 @@ 3 3 -121.269618758405031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6880 % Double Excitation Contribution : 2.3120 % ||T1||/||T2|| : 6.5001 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 | | 0.987251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.059561 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.098917 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.049353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1067 % Double Excitation Contribution : 1.8933 % ||T1||/||T2|| : 7.1984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.985909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.043906 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.067230 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.047522 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.036666 | | 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.036666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9525 % Double Excitation Contribution : 4.0475 % ||T1||/||T2|| : 4.8689 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 | | -0.965770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.055163 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.053929 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.043026 | | 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | 0.045759 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.061310 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.044053 | | 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | 0.046635 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.058028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195911 Printed all double excitations greater than 0.040237 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2436826147 6.6309412541 2 0.5676570430 15.4467338969 3 0.7300343423 19.8652449751 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.763177798596686 @@ 3 2 -121.439203370293782 @@ 3 3 -121.276826070994304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7376 % Double Excitation Contribution (+/-): 0.0424 % / 0.2200 % ||T1||/||T2|| : 19.4954 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 | | 0.977047 | | 3 1 | 2 5 | 22 | | -0.200356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010919 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026129 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.013724 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.011503 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.010494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199737 Printed all double excitations greater than 0.010245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7809 % Double Excitation Contribution (+/-): 0.0489 % / 0.1702 % ||T1||/||T2|| : 21.3424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.978215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014159 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.011901 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.010515 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.009394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199781 Printed all double excitations greater than 0.009361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5245 % Double Excitation Contribution (+/-): 0.4892 % / 0.9862 % ||T1||/||T2|| : 8.1717 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 | | 0.972815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.027066 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.026922 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025290 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.028682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024294 ******************************************************************************* -------------------------- 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.801 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8700372344 23.6749174615 2 0.9631506305 26.2086618595 3 0.9662595380 26.2932595357 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.136823178932246 @@ 4 2 -121.043709782773206 @@ 4 3 -121.040600875282621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4372 % Double Excitation Contribution : 7.5628 % ||T1||/||T2|| : 3.4961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.960212 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.237997 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.059242 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.059238 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.056934 | | 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | 0.057997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.192289 Printed all double excitations greater than 0.055001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4718 % Double Excitation Contribution : 5.5282 % ||T1||/||T2|| : 4.1339 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 | | 0.676145 | | 3 2 | 1 1 | 11 | | 0.675988 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.142191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.194393 Printed all double excitations greater than 0.047024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4541 % Double Excitation Contribution : 3.5459 % ||T1||/||T2|| : 5.2155 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 | | -0.683643 | | 3 2 | 1 1 | 11 | | 0.683753 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.045559 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.045563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196422 Printed all double excitations greater than 0.037661 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8215384076 22.3551972534 2 0.9553209185 25.9956045562 3 0.9629169122 26.2023020592 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.185322005669832 @@ 4 2 -121.051539494839361 @@ 4 3 -121.043943501139793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8164 % Double Excitation Contribution (+/-): 0.0357 % / 0.1478 % ||T1||/||T2|| : 23.3176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.987212 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.013127 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.014230 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.013859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199816 Printed all double excitations greater than 0.008569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8128 % Double Excitation Contribution (+/-): 0.3588 % / 0.8284 % ||T1||/||T2|| : 9.1231 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 | | 0.680176 | | 3 2 | 1 1 | 11 | | 0.680126 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.022179 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.022175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8824 % Double Excitation Contribution (+/-): 0.3923 % / 1.7253 % ||T1||/||T2|| : 6.7987 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 | | -0.688404 | | 3 2 | 1 1 | 11 | | 0.688506 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.091015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197871 Printed all double excitations greater than 0.029104 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 : -122.0068604133050769 Iter. 1: Coupled cluster CCSD energy : -122.0151461374001656 Iter. 2: Coupled cluster CCSD energy : -122.0190883629685601 Iter. 3: Coupled cluster CCSD energy : -122.0189572355493226 Iter. 4: Coupled cluster CCSD energy : -122.0189503326548959 Iter. 5: Coupled cluster CCSD energy : -122.0189508224083141 Iter. 6: Coupled cluster CCSD energy : -122.0189486906287470 Iter. 7: Coupled cluster CCSD energy : -122.0189487504867429 Iter. 8: Coupled cluster CCSD energy : -122.0189487753968791 Iter. 9: Coupled cluster CCSD energy : -122.0189487737318359 CCSD energy converged to within 0.10D-07 is -122.018948773732 Final 2-norm of the CC vector function: 5.23919609D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.7746574869 Total RSTAR energy: -122.0068604133 Total CCSD energy: -122.0189487737 +--------------------------------------------+ ! 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 0.3303509817 8.9893074875 2 0.5274420924 14.3524294238 3 0.7406885684 20.1551612156 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.688597792019834 @@ 1 2 -121.491506681369088 @@ 1 3 -121.278260205298722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4512 % Double Excitation Contribution : 3.5488 % ||T1||/||T2|| : 5.2133 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 | | 0.980848 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.062689 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.123750 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.059885 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.045521 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.045521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.196419 Printed all double excitations greater than 0.037677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8539 % Double Excitation Contribution : 3.1461 % ||T1||/||T2|| : 5.5484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.978430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.101002 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.070391 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.048892 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.070391 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.048892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196829 Printed all double excitations greater than 0.035475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5951 % Double Excitation Contribution : 94.4049 % ||T1||/||T2|| : 0.2434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.123862 | | 1 1 | 4 5 | 48 | | -0.144882 | | 2 2 | 1 1 | 56 | | 0.093556 | | 3 3 | 1 1 | 61 | | 0.093554 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.572373 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.339891 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.572358 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.339882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.047308 Printed all double excitations greater than 0.194324 -------------------------- 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 0.3088749567 8.4049151204 2 0.4278221725 11.6416335084 3 0.7293640101 19.8470043072 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.710073817003988 @@ 1 2 -121.591126601271128 @@ 1 3 -121.289584763651234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2903 % Double Excitation Contribution (+/-): 0.0847 % / 0.6250 % ||T1||/||T2|| : 11.8280 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 | | 0.991002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049037 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.032756 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.022865 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.022865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6617 % Double Excitation Contribution (+/-): 0.0309 % / 0.3074 % ||T1||/||T2|| : 17.1648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.993099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.023138 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.013999 | | 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.011869 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.022665 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.022665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199661 Printed all double excitations greater than 0.011632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6541 % Double Excitation Contribution (+/-): 0.4243 % / 0.9217 % ||T1||/||T2|| : 8.5615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.978723 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.033085 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.039081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023203 ******************************************************************************* -------------------------- 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 0.3068089311 8.3486957036 2 0.6637988118 18.0628845070 3 0.7451723848 20.2771720643 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.712139842616693 @@ 2 2 -121.355149961895535 @@ 2 3 -121.273776388974937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3028 % Double Excitation Contribution : 4.6972 % ||T1||/||T2|| : 4.5043 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 | | 0.975099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.077541 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.154338 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.076024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.195246 Printed all double excitations greater than 0.043346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6668 % Double Excitation Contribution : 7.3332 % ||T1||/||T2|| : 3.5548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.957065 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.087784 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.171744 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.118669 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.056019 | | 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.056019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.192527 Printed all double excitations greater than 0.054160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7128 % Double Excitation Contribution : 5.2872 % ||T1||/||T2|| : 4.2324 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 | | -0.956429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.053729 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.088278 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.078566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194641 Printed all double excitations greater than 0.045988 ******************************************************************************* -------------------------- 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 0.2460047348 6.6941293565 2 0.5697386894 15.5033783757 3 0.7352610770 20.0074716621 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.772944038916819 @@ 2 2 -121.449210084364353 @@ 2 3 -121.283687696685561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5049 % Double Excitation Contribution (+/-): 0.0438 % / 0.4513 % ||T1||/||T2|| : 14.1762 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 | | 0.976719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017785 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042820 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022483 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.014984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4911 % Double Excitation Contribution (+/-): 0.0602 % / 0.4487 % ||T1||/||T2|| : 13.9826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.978299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.016578 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.032131 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.024940 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.018656 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.014343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7600 % Double Excitation Contribution (+/-): 0.4272 % / 2.8128 % ||T1||/||T2|| : 5.4648 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 | | 0.960465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.115928 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.043071 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.038290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196733 Printed all double excitations greater than 0.036000 ******************************************************************************* -------------------------- 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 0.3068089311 8.3486957036 2 0.6637988118 18.0628845070 3 0.7451723848 20.2771720643 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.712139842616679 @@ 3 2 -121.355149961895521 @@ 3 3 -121.273776388974937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3028 % Double Excitation Contribution : 4.6972 % ||T1||/||T2|| : 4.5043 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 | | 0.975099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.077541 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.154338 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.076024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.195246 Printed all double excitations greater than 0.043346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6668 % Double Excitation Contribution : 7.3332 % ||T1||/||T2|| : 3.5548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.957065 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.087784 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.171744 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.118669 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.056019 | | 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.056019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.192527 Printed all double excitations greater than 0.054160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7128 % Double Excitation Contribution : 5.2872 % ||T1||/||T2|| : 4.2324 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 | | -0.956429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.053729 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.088278 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.078566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194641 Printed all double excitations greater than 0.045988 ******************************************************************************* -------------------------- 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 0.2460047348 6.6941293565 2 0.5697386894 15.5033783757 3 0.7352610770 20.0074716621 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.772944038916819 @@ 3 2 -121.449210084364339 @@ 3 3 -121.283687696685561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5049 % Double Excitation Contribution (+/-): 0.0438 % / 0.4513 % ||T1||/||T2|| : 14.1762 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 | | 0.976719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017785 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042820 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022483 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.014984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4911 % Double Excitation Contribution (+/-): 0.0602 % / 0.4487 % ||T1||/||T2|| : 13.9826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.978299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.016578 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.032131 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.024940 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.018656 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.014343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7600 % Double Excitation Contribution (+/-): 0.4272 % / 2.8128 % ||T1||/||T2|| : 5.4648 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 | | 0.960465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.115928 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.043071 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.038290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196733 Printed all double excitations greater than 0.036000 ******************************************************************************* -------------------------- 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 0.6955265663 18.9262406242 2 0.8859321565 24.1074402948 3 0.9140255442 24.8719002613 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.323422207416442 @@ 4 2 -121.133016617219738 @@ 4 3 -121.104923229519585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3588 % Double Excitation Contribution : 88.6412 % ||T1||/||T2|| : 0.3580 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 | | -0.074317 | | 3 2 | 1 1 | 11 | | -0.074317 | | 4 1 | 1 5 | 9 | | -0.319155 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.846716 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.281323 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.281323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.067406 Printed all double excitations greater than 0.188299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1057 % Double Excitation Contribution : 22.8943 % ||T1||/||T2|| : 1.8352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.874308 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.376904 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.103949 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.103949 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.176565 | | 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.113644 | | 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | 0.101409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.175620 Printed all double excitations greater than 0.095696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0463 % Double Excitation Contribution : 83.9537 % ||T1||/||T2|| : 0.4372 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 | | 0.282267 | | 3 2 | 1 1 | 11 | | -0.282267 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.642739 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.642739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.080116 Printed all double excitations greater than 0.183253 ******************************************************************************* -------------------------- 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 0.6861666712 18.6715449219 2 0.8229945431 22.3948207146 3 0.9193466901 25.0166960069 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.332782102537379 @@ 4 2 -121.195954230647459 @@ 4 3 -121.099602083616162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9680 % Double Excitation Contribution (+/-): 0.2230 % / 94.8091 % ||T1||/||T2|| : 0.2286 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 | | 0.154604 | | 3 2 | 1 1 | 11 | | -0.154604 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.894701 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.261498 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.261498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.044578 Printed all double excitations greater than 0.194969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5026 % Double Excitation Contribution (+/-): 0.0485 % / 0.4489 % ||T1||/||T2|| : 14.1439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.987435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.016202 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.016202 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.026052 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.029139 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.024544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.014105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3339 % Double Excitation Contribution (+/-): 0.3401 % / 38.3261 % ||T1||/||T2|| : 1.2595 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 | | 0.547587 | | 3 2 | 1 1 | 11 | | 0.547587 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.431474 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.431473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.156632 Printed all double excitations greater than 0.124364 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 : -122.0189487737318359 Iter. 1: Coupled cluster CC3 energy : -122.0223869456649908 Iter. 2: Coupled cluster CC3 energy : -122.0224031804726934 Iter. 3: Coupled cluster CC3 energy : -122.0225184514827959 Iter. 4: Coupled cluster CC3 energy : -122.0225261670150871 Iter. 5: Coupled cluster CC3 energy : -122.0225241298341956 Iter. 6: Coupled cluster CC3 energy : -122.0225238770771199 Iter. 7: Coupled cluster CC3 energy : -122.0225239162240740 Iter. 8: Coupled cluster CC3 energy : -122.0225239134610860 CC3 energy converged to within 0.10D-07 is -122.022523913461 Final 2-norm of the CC vector function: 5.70739177D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.7746574869 Total RSTAR energy: -122.0189487737 Total CC3 energy: -122.0225239135 +--------------------------------------------+ ! 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= 0.740689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3301318884 8.9833456546 2 0.5260501940 14.3145539427 3 0.7036956352 19.1485322971 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.692392025082626 @@ 1 2 -121.496473719460155 @@ 1 3 -121.318828278233099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9696 % Double Excitation Contribution : 4.0304 % ||T1||/||T2|| : 4.8797 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 | | 0.978411 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.071284 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.130451 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.061427 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.049199 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.049199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195928 Printed all double excitations greater than 0.040152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4113 % Double Excitation Contribution : 3.5887 % ||T1||/||T2|| : 5.1832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.976489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.102378 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.080769 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.050700 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.080769 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.050700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4664 % Double Excitation Contribution : 94.5336 % ||T1||/||T2|| : 0.2405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.154892 | | 1 1 | 4 5 | 48 | | -0.130377 | | 2 2 | 1 1 | 56 | | 0.076949 | | 3 3 | 1 1 | 61 | | 0.076943 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.575557 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.328105 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.575513 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.328078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.046761 Printed all double excitations greater than 0.194457 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= 0.703696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330148 8.983785 2 0.526072 14.315150 3 0.704112 19.159855 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= 0.704112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330148 8.983783 2 0.526072 14.315145 3 0.704107 19.159739 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -121.318416428208096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9750 % Double Excitation Contribution : 4.0250 % ||T1||/||T2|| : 4.8831 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 | | 0.978439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.071176 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.130377 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.061428 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.049163 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.049163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195934 Printed all double excitations greater than 0.040125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4168 % Double Excitation Contribution : 3.5832 % ||T1||/||T2|| : 5.1873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.976516 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.102375 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.080621 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.050691 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.080621 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.050691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196384 Printed all double excitations greater than 0.037859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4603 % Double Excitation Contribution : 94.5397 % ||T1||/||T2|| : 0.2403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.154406 | | 1 1 | 4 5 | 48 | | -0.130534 | | 2 2 | 1 1 | 56 | | 0.077102 | | 3 3 | 1 1 | 61 | | 0.077094 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.575494 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.328393 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.575435 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.328358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.046735 Printed all double excitations greater than 0.194463 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= 0.526072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330217 8.985665 2 0.526174 14.317935 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= 0.526174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330217 8.985664 2 0.526174 14.317934 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -121.496349499707847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0016 % Double Excitation Contribution : 3.9984 % ||T1||/||T2|| : 4.9000 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 | | 0.978575 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.070651 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.130008 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.061373 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.048988 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.048988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195961 Printed all double excitations greater than 0.039992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4446 % Double Excitation Contribution : 3.5554 % ||T1||/||T2|| : 5.2083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.976654 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.102348 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.079935 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.050613 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.079935 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.050613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196412 Printed all double excitations greater than 0.037712 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330287 8.987566 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -121.692236920879779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0273 % Double Excitation Contribution : 3.9727 % ||T1||/||T2|| : 4.9165 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 | | 0.978706 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.070147 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.129645 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.061313 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.048821 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.048821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039863 -------------------------- 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= 0.729364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3089432071 8.4067723076 2 0.4286747965 11.6648345889 3 0.7332199009 19.9519284350 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.713580706354023 @@ 1 2 -121.593849116954715 @@ 1 3 -121.289304012514833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2125 % Double Excitation Contribution (+/-): 0.0943 % / 0.6932 % ||T1||/||T2|| : 11.2245 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 | | 0.990421 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.051559 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033605 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.024621 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.024621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6251 % Double Excitation Contribution (+/-): 0.0346 % / 0.3403 % ||T1||/||T2|| : 16.3018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.992966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.024943 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.014222 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.023810 | | 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | -0.012352 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.023810 | | 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | -0.012352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199625 Printed all double excitations greater than 0.012246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2005 % Double Excitation Contribution (+/-): 0.5844 % / 1.2151 % ||T1||/||T2|| : 7.3872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.975982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.042986 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.049874 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.026846 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.026846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026829 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= 0.733220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308943 8.406772 2 0.428675 11.664851 3 0.733233 19.952287 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -121.289290832124067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2125 % Double Excitation Contribution (+/-): 0.0943 % / 0.6932 % ||T1||/||T2|| : 11.2245 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 | | 0.990421 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.051559 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033605 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.024621 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.024621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6251 % Double Excitation Contribution (+/-): 0.0346 % / 0.3403 % ||T1||/||T2|| : 16.3018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.992966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.024943 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.014222 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.023810 | | 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | -0.012352 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.023810 | | 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | -0.012352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199625 Printed all double excitations greater than 0.012246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2005 % Double Excitation Contribution (+/-): 0.5844 % / 1.2151 % ||T1||/||T2|| : 7.3872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.975982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.042986 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.049874 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.026846 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.026846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026829 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= 0.428675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309042 8.409458 2 0.428665 11.664575 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -121.593858673807986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2187 % Double Excitation Contribution (+/-): 0.0935 % / 0.6878 % ||T1||/||T2|| : 11.2690 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 | | 0.990474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.051342 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033548 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.024493 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.024493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6276 % Double Excitation Contribution (+/-): 0.0343 % / 0.3381 % ||T1||/||T2|| : 16.3573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.992977 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.024804 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.014210 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.023756 | | 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | -0.012291 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.023756 | | 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | -0.012291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.012204 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309077 8.410409 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -121.713447071708600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2207 % Double Excitation Contribution (+/-): 0.0933 % / 0.6860 % ||T1||/||T2|| : 11.2837 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 | | 0.990486 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.051271 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033530 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.024454 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.024454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017655 ******************************************************************************* -------------------------- 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= 0.745172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3065543334 8.3417677469 2 0.6608004429 17.9812947392 3 0.7440175377 20.2457470763 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.715969580078195 @@ 2 2 -121.361723470512516 @@ 2 3 -121.278506375799196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8427 % Double Excitation Contribution : 5.1573 % ||T1||/||T2|| : 4.2883 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 | | 0.972759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086809 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.160436 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.077065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194774 Printed all double excitations greater than 0.045420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7124 % Double Excitation Contribution : 9.2876 % ||T1||/||T2|| : 3.1252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.946836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.131998 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.189757 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.190486 Printed all double excitations greater than 0.060951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.6486 % Double Excitation Contribution : 32.3514 % ||T1||/||T2|| : 1.4460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.800303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.481902 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.196750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.164498 Printed all double excitations greater than 0.113757 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= 0.744018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306555 8.341776 2 0.660802 17.981336 3 0.744022 20.245858 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -121.278502302021053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8427 % Double Excitation Contribution : 5.1573 % ||T1||/||T2|| : 4.2883 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 | | 0.972759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086808 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.160436 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.077065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194774 Printed all double excitations greater than 0.045419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7126 % Double Excitation Contribution : 9.2874 % ||T1||/||T2|| : 3.1253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.946838 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.131990 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.189757 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.190486 Printed all double excitations greater than 0.060950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.6484 % Double Excitation Contribution : 32.3516 % ||T1||/||T2|| : 1.4460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.800304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.481904 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.196750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.164497 Printed all double excitations greater than 0.113757 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= 0.660802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306581 8.342486 2 0.660911 17.984304 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= 0.660911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306581 8.342486 2 0.660911 17.984300 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -121.361613028642125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8548 % Double Excitation Contribution : 5.1452 % ||T1||/||T2|| : 4.2937 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 | | 0.972821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086523 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.160287 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.077046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194787 Printed all double excitations greater than 0.045366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7831 % Double Excitation Contribution : 9.2169 % ||T1||/||T2|| : 3.1384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.947209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.130259 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.189313 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.124875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.190560 Printed all double excitations greater than 0.060719 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306679 8.345168 Converged root to diff. -0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -121.715844618915710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9005 % Double Excitation Contribution : 5.0995 % ||T1||/||T2|| : 4.3139 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 | | 0.973056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.085523 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.159721 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.076975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.194834 Printed all double excitations greater than 0.045164 ******************************************************************************* -------------------------- 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= 0.735261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2464835692 6.7071591039 2 0.5687117560 15.4754340978 3 0.7180663054 19.5395781254 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.776040344226018 @@ 2 2 -121.453812157439472 @@ 2 3 -121.304457608027519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4601 % Double Excitation Contribution (+/-): 0.0481 % / 0.4917 % ||T1||/||T2|| : 13.5732 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 | | 0.976315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019851 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.044259 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022895 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.016117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4195 % Double Excitation Contribution (+/-): 0.0700 % / 0.5105 % ||T1||/||T2|| : 13.0871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.977537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017771 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035476 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025633 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.019178 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.015671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.6210 % Double Excitation Contribution (+/-): 0.3492 % / 58.0298 % ||T1||/||T2|| : 0.8444 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 | | -0.136743 | | 2 1 | 1 4 | 16 | | 0.611206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.710631 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.205245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.129029 Printed all double excitations greater than 0.152812 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= 0.718066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246483 6.707148 2 0.568719 15.475621 3 0.718301 19.545960 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= 0.718301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246483 6.707148 2 0.568719 15.475619 3 0.718299 19.545910 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -121.304224930624628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4602 % Double Excitation Contribution (+/-): 0.0481 % / 0.4917 % ||T1||/||T2|| : 13.5739 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 | | 0.976317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019840 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.044258 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022892 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.016117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4196 % Double Excitation Contribution (+/-): 0.0700 % / 0.5104 % ||T1||/||T2|| : 13.0881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.977541 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017772 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035469 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025632 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.019178 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.015670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.1227 % Double Excitation Contribution (+/-): 0.3507 % / 57.5265 % ||T1||/||T2|| : 0.8531 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 | | -0.136399 | | 2 1 | 1 4 | 16 | | 0.615222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.707387 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.204457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.129804 Printed all double excitations greater than 0.152154 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= 0.568719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246505 6.707739 2 0.568806 15.477994 Converged root to diff. -0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -121.453718081470143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4620 % Double Excitation Contribution (+/-): 0.0479 % / 0.4901 % ||T1||/||T2|| : 13.5970 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 | | 0.976334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019771 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.044197 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022890 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.016075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4226 % Double Excitation Contribution (+/-): 0.0694 % / 0.5080 % ||T1||/||T2|| : 13.1225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.977581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017709 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035376 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025604 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.019165 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.015610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199422 Printed all double excitations greater than 0.015197 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246549 6.708940 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -121.775974915162550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4659 % Double Excitation Contribution (+/-): 0.0476 % / 0.4865 % ||T1||/||T2|| : 13.6469 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 | | 0.976371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019579 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.044060 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022866 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.015988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014616 ******************************************************************************* -------------------------- 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= 0.745172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3065543334 8.3417677469 2 0.6608004429 17.9812947392 3 0.7440175377 20.2457470763 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.715969580078195 @@ 3 2 -121.361723470512516 @@ 3 3 -121.278506375799196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8427 % Double Excitation Contribution : 5.1573 % ||T1||/||T2|| : 4.2883 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 | | 0.972759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086809 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.160436 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.077065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194774 Printed all double excitations greater than 0.045420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7124 % Double Excitation Contribution : 9.2876 % ||T1||/||T2|| : 3.1252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.946836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.131998 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.189757 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.190486 Printed all double excitations greater than 0.060951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.6486 % Double Excitation Contribution : 32.3514 % ||T1||/||T2|| : 1.4460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.800303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.481902 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.196750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.164498 Printed all double excitations greater than 0.113757 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= 0.744018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306555 8.341776 2 0.660802 17.981336 3 0.744022 20.245858 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -121.278502302021053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8427 % Double Excitation Contribution : 5.1573 % ||T1||/||T2|| : 4.2883 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 | | 0.972759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086808 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.160436 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.077065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194774 Printed all double excitations greater than 0.045419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7126 % Double Excitation Contribution : 9.2874 % ||T1||/||T2|| : 3.1253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.946838 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.131990 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.189757 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.190486 Printed all double excitations greater than 0.060950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.6484 % Double Excitation Contribution : 32.3516 % ||T1||/||T2|| : 1.4460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.800304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.481904 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.196750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.164497 Printed all double excitations greater than 0.113757 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= 0.660802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306581 8.342486 2 0.660911 17.984304 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= 0.660911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306581 8.342486 2 0.660911 17.984300 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -121.361613028642111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8548 % Double Excitation Contribution : 5.1452 % ||T1||/||T2|| : 4.2937 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 | | 0.972821 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086523 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.160287 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.077046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194787 Printed all double excitations greater than 0.045366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7831 % Double Excitation Contribution : 9.2169 % ||T1||/||T2|| : 3.1384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.947209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.130259 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.189313 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.124875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.190560 Printed all double excitations greater than 0.060719 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306679 8.345168 Converged root to diff. -0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -121.715844618915710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9005 % Double Excitation Contribution : 5.0995 % ||T1||/||T2|| : 4.3139 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 | | 0.973056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.085523 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.159721 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.076975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.194834 Printed all double excitations greater than 0.045164 ******************************************************************************* -------------------------- 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= 0.735261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2464835692 6.7071591039 2 0.5687117560 15.4754340978 3 0.7180663054 19.5395781254 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.776040344226018 @@ 3 2 -121.453812157439472 @@ 3 3 -121.304457608027519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4601 % Double Excitation Contribution (+/-): 0.0481 % / 0.4917 % ||T1||/||T2|| : 13.5732 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 | | 0.976315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019851 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.044259 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022895 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.016117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4195 % Double Excitation Contribution (+/-): 0.0700 % / 0.5105 % ||T1||/||T2|| : 13.0871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.977537 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017771 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035476 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025633 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.019178 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.015671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.6210 % Double Excitation Contribution (+/-): 0.3492 % / 58.0298 % ||T1||/||T2|| : 0.8444 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 | | -0.136743 | | 3 1 | 1 4 | 16 | | 0.611206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.710631 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.205245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.129029 Printed all double excitations greater than 0.152812 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= 0.718066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246483 6.707148 2 0.568719 15.475621 3 0.718301 19.545960 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= 0.718301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246483 6.707148 2 0.568719 15.475619 3 0.718299 19.545910 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -121.304224930624642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4602 % Double Excitation Contribution (+/-): 0.0481 % / 0.4917 % ||T1||/||T2|| : 13.5739 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 | | 0.976317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019840 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.044258 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022892 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.016117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4196 % Double Excitation Contribution (+/-): 0.0700 % / 0.5104 % ||T1||/||T2|| : 13.0881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.977541 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017772 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035469 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025632 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.019178 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.015670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.1227 % Double Excitation Contribution (+/-): 0.3507 % / 57.5265 % ||T1||/||T2|| : 0.8531 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 | | -0.136399 | | 3 1 | 1 4 | 16 | | 0.615222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.707387 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.204457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.129804 Printed all double excitations greater than 0.152154 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= 0.568719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246505 6.707739 2 0.568806 15.477994 Converged root to diff. -0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -121.453718081470143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4620 % Double Excitation Contribution (+/-): 0.0479 % / 0.4901 % ||T1||/||T2|| : 13.5970 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 | | 0.976334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019771 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.044197 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022890 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.016075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4226 % Double Excitation Contribution (+/-): 0.0694 % / 0.5080 % ||T1||/||T2|| : 13.1225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.977581 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017709 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035376 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025604 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.019165 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.015610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199422 Printed all double excitations greater than 0.015197 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246549 6.708940 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -121.775974915162550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4659 % Double Excitation Contribution (+/-): 0.0476 % / 0.4865 % ||T1||/||T2|| : 13.6469 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 | | 0.976371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019579 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.044060 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022866 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.015988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014616 ******************************************************************************* -------------------------- 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= 0.914026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6592901064 17.9401963923 2 0.8772171900 23.8702939924 3 0.8904518353 24.2304270107 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.363233807017835 @@ 4 2 -121.145306723469488 @@ 4 3 -121.132072078165223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8257 % Double Excitation Contribution : 92.1743 % ||T1||/||T2|| : 0.2914 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 | | -0.064602 | | 3 2 | 1 1 | 11 | | -0.064602 | | 4 1 | 1 5 | 9 | | -0.263357 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.872588 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.271336 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.271336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.055949 Printed all double excitations greater than 0.192015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2103 % Double Excitation Contribution : 26.7897 % ||T1||/||T2|| : 1.6531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.854353 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.361824 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.176088 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.176088 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.195701 | | 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.119829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.171126 Printed all double excitations greater than 0.103517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9321 % Double Excitation Contribution : 92.0679 % ||T1||/||T2|| : 0.2935 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 | | 0.198501 | | 3 2 | 1 1 | 11 | | -0.198501 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.673704 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.673704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.056328 Printed all double excitations greater than 0.191904 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= 0.890452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.659570 17.947808 2 0.877297 23.872469 3 0.890602 24.234526 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= 0.890602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.659568 17.947760 2 0.877297 23.872455 3 0.890602 24.234501 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -121.131922379608767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8472 % Double Excitation Contribution : 92.1528 % ||T1||/||T2|| : 0.2918 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 | | -0.064650 | | 3 2 | 1 1 | 11 | | -0.064650 | | 4 1 | 1 5 | 9 | | -0.263740 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.872363 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.271516 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.271516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.056026 Printed all double excitations greater than 0.191993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2486 % Double Excitation Contribution : 26.7514 % ||T1||/||T2|| : 1.6547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.854569 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.361983 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.175477 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.175477 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.195584 | | 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.119794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.171171 Printed all double excitations greater than 0.103444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9559 % Double Excitation Contribution : 92.0441 % ||T1||/||T2|| : 0.2940 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 | | 0.198799 | | 3 2 | 1 1 | 11 | | -0.198799 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.673623 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.673623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.056412 Printed all double excitations greater than 0.191879 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= 0.877297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.659724 17.952004 2 0.877341 23.873655 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -121.145183194451519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8594 % Double Excitation Contribution : 92.1406 % ||T1||/||T2|| : 0.2921 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 | | -0.064685 | | 3 2 | 1 1 | 11 | | -0.064685 | | 4 1 | 1 5 | 9 | | -0.263954 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.872240 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.271610 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.271610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.056069 Printed all double excitations greater than 0.191980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2717 % Double Excitation Contribution : 26.7283 % ||T1||/||T2|| : 1.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.854699 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.362055 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.175128 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.175128 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.195520 | | 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.119779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.171198 Printed all double excitations greater than 0.103399 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.659724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.662064 18.015687 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.662064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.662041 18.015056 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -121.360482773161664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0472 % Double Excitation Contribution : 91.9528 % ||T1||/||T2|| : 0.2958 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 | | -0.065209 | | 3 2 | 1 1 | 11 | | -0.065209 | | 4 1 | 1 5 | 9 | | -0.267219 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.870392 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.273000 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.273000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.056735 Printed all double excitations greater than 0.191784 ******************************************************************************* -------------------------- 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= 0.919347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6459934867 17.5783769642 2 0.8223724995 22.3778940489 3 0.8988674988 24.4594288639 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.376530426742903 @@ 4 2 -121.200151413914583 @@ 4 3 -121.123656414651890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5915 % Double Excitation Contribution (+/-): 0.2562 % / 96.1523 % ||T1||/||T2|| : 0.1930 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 | | 0.131376 | | 3 2 | 1 1 | 11 | | -0.131376 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.906929 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.251114 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.251114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.037903 Printed all double excitations greater than 0.196376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4178 % Double Excitation Contribution (+/-): 0.0561 % / 0.5261 % ||T1||/||T2|| : 13.0676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.987867 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.020765 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.020765 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.028192 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.030067 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.024871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.015260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.8726 % Double Excitation Contribution (+/-): 0.4002 % / 61.7272 % ||T1||/||T2|| : 0.7808 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 | | 0.432108 | | 3 2 | 1 1 | 11 | | 0.432108 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.549811 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.549811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.123081 Printed all double excitations greater than 0.157642 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= 0.898867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646262 17.585682 2 0.822378 22.378049 3 0.898986 24.462663 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= 0.898986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646260 17.585641 2 0.822378 22.378048 3 0.898986 24.462654 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -121.123537900923523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5978 % Double Excitation Contribution (+/-): 0.2561 % / 96.1462 % ||T1||/||T2|| : 0.1932 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 | | 0.131492 | | 3 2 | 1 1 | 11 | | -0.131492 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.906839 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.251233 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.251233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.037936 Printed all double excitations greater than 0.196369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4180 % Double Excitation Contribution (+/-): 0.0561 % / 0.5259 % ||T1||/||T2|| : 13.0703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.987862 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.020740 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.020740 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.028190 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.030065 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.024870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.015257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9694 % Double Excitation Contribution (+/-): 0.3997 % / 61.6309 % ||T1||/||T2|| : 0.7824 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 | | 0.432662 | | 3 2 | 1 1 | 11 | | 0.432662 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.549379 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.549379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.123239 Printed all double excitations greater than 0.157519 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= 0.822378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647234 17.612141 2 0.822412 22.378959 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -121.200112264134390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6234 % Double Excitation Contribution (+/-): 0.2554 % / 96.1212 % ||T1||/||T2|| : 0.1939 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 | | 0.131956 | | 3 2 | 1 1 | 11 | | -0.131956 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.906409 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.251828 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.251828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.038070 Printed all double excitations greater than 0.196343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4191 % Double Excitation Contribution (+/-): 0.0559 % / 0.5250 % ||T1||/||T2|| : 13.0819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.987861 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.020730 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.020730 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.028159 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.030054 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.024866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015244 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649262 17.667310 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.649262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649240 17.666733 Converged root to diff. 0.000021 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -121.373283417928207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6751 % Double Excitation Contribution (+/-): 0.2539 % / 96.0710 % ||T1||/||T2|| : 0.1953 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 | | 0.132893 | | 3 2 | 1 1 | 11 | | -0.132893 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.905578 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.252959 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.252959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.038341 Printed all double excitations greater than 0.196290 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -121.7746574869 Total MP2 energy: -122.0056916144 Total CC2 energy: -122.0068604133 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3317916 | 9.02851 | 72819.829 | 98.00 | | ^1A1 | 2 | 0.5322265 | 14.48262 | 116810.206 | 98.73 | | ^1A1 | 3 | 0.7536597 | 20.50812 | 165409.192 | 96.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3082620 | 8.38823 | 67655.678 | 99.59 | | ^3A1 | 2 | 0.4241501 | 11.54171 | 93090.182 | 99.84 | | ^3A1 | 3 | 0.7246671 | 19.71919 | 159046.038 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3109080 | 8.46024 | 68236.422 | 97.69 | | ^1B1 | 2 | 0.6716316 | 18.27603 | 147406.101 | 98.11 | | ^1B1 | 3 | 0.7372417 | 20.06137 | 161805.839 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2436826 | 6.63094 | 53482.152 | 99.74 | | ^3B1 | 2 | 0.5676570 | 15.44673 | 124586.319 | 99.78 | | ^3B1 | 3 | 0.7300343 | 19.86524 | 160224.017 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3109080 | 8.46024 | 68236.422 | 97.69 | | ^1B2 | 2 | 0.6716316 | 18.27603 | 147406.101 | 98.11 | | ^1B2 | 3 | 0.7372417 | 20.06137 | 161805.839 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2436826 | 6.63094 | 53482.152 | 99.74 | | ^3B2 | 2 | 0.5676570 | 15.44673 | 124586.319 | 99.78 | | ^3B2 | 3 | 0.7300343 | 19.86524 | 160224.017 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8700372 | 23.67492 | 190951.100 | 92.44 | | ^1A2 | 2 | 0.9631506 | 26.20866 | 211387.128 | 94.47 | | ^1A2 | 3 | 0.9662595 | 26.29326 | 212069.454 | 96.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8215384 | 22.35520 | 180306.838 | 99.82 | | ^3A2 | 2 | 0.9553209 | 25.99560 | 209668.704 | 98.81 | | ^3A2 | 3 | 0.9629169 | 26.20230 | 211335.832 | 97.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.6750688575 2 ^1A1 -121.4746339508 3 ^1A1 -121.2532006738 1 ^3A1 -121.6985984613 2 ^3A1 -121.5827103326 3 ^3A1 -121.2821933367 1 ^1B1 -121.6959523967 2 ^1B1 -121.3352287932 3 ^1B1 -121.2696187584 1 ^3B1 -121.7631777986 2 ^3B1 -121.4392033703 3 ^3B1 -121.2768260710 1 ^1B2 -121.6959523967 2 ^1B2 -121.3352287932 3 ^1B2 -121.2696187584 1 ^3B2 -121.7631777986 2 ^3B2 -121.4392033703 3 ^3B2 -121.2768260710 1 ^1A2 -121.1368231789 2 ^1A2 -121.0437097828 3 ^1A2 -121.0406008753 1 ^3A2 -121.1853220057 2 ^3A2 -121.0515394948 3 ^3A2 -121.0439435011 Total SCF energy: -121.7746574869 Total RSTAR energy: -122.0068604133 Total CCSD energy: -122.0189487737 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3303510 | 8.98931 | 72503.659 | 96.45 | | ^1A1 | 2 | 0.5274421 | 14.35243 | 115760.158 | 96.85 | | ^1A1 | 3 | 0.7406886 | 20.15516 | 162562.349 | 5.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3088750 | 8.40492 | 67790.217 | 99.29 | | ^3A1 | 2 | 0.4278222 | 11.64163 | 93896.113 | 99.66 | | ^3A1 | 3 | 0.7293640 | 19.84700 | 160076.896 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3068089 | 8.34870 | 67336.776 | 95.30 | | ^1B1 | 2 | 0.6637988 | 18.06288 | 145686.998 | 92.67 | | ^1B1 | 3 | 0.7451724 | 20.27717 | 163546.433 | 94.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2460047 | 6.69413 | 53991.798 | 99.50 | | ^3B1 | 2 | 0.5697387 | 15.50338 | 125043.188 | 99.49 | | ^3B1 | 3 | 0.7352611 | 20.00747 | 161371.152 | 96.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3068089 | 8.34870 | 67336.776 | 95.30 | | ^1B2 | 2 | 0.6637988 | 18.06288 | 145686.998 | 92.67 | | ^1B2 | 3 | 0.7451724 | 20.27717 | 163546.433 | 94.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2460047 | 6.69413 | 53991.798 | 99.50 | | ^3B2 | 2 | 0.5697387 | 15.50338 | 125043.188 | 99.49 | | ^3B2 | 3 | 0.7352611 | 20.00747 | 161371.152 | 96.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6955266 | 18.92624 | 152650.435 | 11.36 | | ^1A2 | 2 | 0.8859322 | 24.10744 | 194439.632 | 77.11 | | ^1A2 | 3 | 0.9140255 | 24.87190 | 200605.418 | 16.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6861667 | 18.67154 | 150596.176 | 4.97 | | ^3A2 | 2 | 0.8229945 | 22.39482 | 180626.422 | 99.50 | | ^3A2 | 3 | 0.9193467 | 25.01670 | 201773.274 | 61.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.6885977920 2 ^1A1 -121.4915066814 3 ^1A1 -121.2782602053 1 ^3A1 -121.7100738170 2 ^3A1 -121.5911266013 3 ^3A1 -121.2895847637 1 ^1B1 -121.7121398426 2 ^1B1 -121.3551499619 3 ^1B1 -121.2737763890 1 ^3B1 -121.7729440389 2 ^3B1 -121.4492100844 3 ^3B1 -121.2836876967 1 ^1B2 -121.7121398426 2 ^1B2 -121.3551499619 3 ^1B2 -121.2737763890 1 ^3B2 -121.7729440389 2 ^3B2 -121.4492100844 3 ^3B2 -121.2836876967 1 ^1A2 -121.3234222074 2 ^1A2 -121.1330166172 3 ^1A2 -121.1049232295 1 ^3A2 -121.3327821025 2 ^3A2 -121.1959542306 3 ^3A2 -121.0996020836 Total SCF energy: -121.7746574869 Total RSTAR energy: -122.0189487737 Total CC3 energy: -122.0225239135 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3302870 | 8.98757 | 72489.615 | 96.03 | | ^1A1 | 2 | 0.5261744 | 14.31793 | 115481.934 | 96.44 | | ^1A1 | 3 | 0.7041075 | 19.15974 | 154533.729 | 5.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3090768 | 8.41041 | 67834.525 | 99.22 | | ^3A1 | 2 | 0.4286652 | 11.66457 | 94081.145 | 99.63 | | ^3A1 | 3 | 0.7332331 | 19.95229 | 160926.059 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3066793 | 8.34517 | 67308.324 | 94.90 | | ^1B1 | 2 | 0.6609109 | 17.98430 | 145053.171 | 90.78 | | ^1B1 | 3 | 0.7440216 | 20.24586 | 163293.867 | 67.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2465490 | 6.70894 | 54111.250 | 99.47 | | ^3B1 | 2 | 0.5688058 | 15.47799 | 124838.449 | 99.42 | | ^3B1 | 3 | 0.7182990 | 19.54591 | 157648.403 | 42.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3066793 | 8.34517 | 67308.324 | 94.90 | | ^1B2 | 2 | 0.6609109 | 17.98430 | 145053.171 | 90.78 | | ^1B2 | 3 | 0.7440216 | 20.24586 | 163293.867 | 67.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2465490 | 6.70894 | 54111.250 | 99.47 | | ^3B2 | 2 | 0.5688058 | 15.47799 | 124838.449 | 99.42 | | ^3B2 | 3 | 0.7182990 | 19.54591 | 157648.403 | 42.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6620411 | 18.01506 | 145301.234 | 8.05 | | ^1A2 | 2 | 0.8773407 | 23.87366 | 192554.029 | 73.27 | | ^1A2 | 3 | 0.8906015 | 24.23450 | 195464.442 | 7.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6492405 | 17.66673 | 142491.817 | 3.68 | | ^3A2 | 2 | 0.8224116 | 22.37896 | 180498.492 | 99.42 | | ^3A2 | 3 | 0.8989860 | 24.46265 | 197304.622 | 37.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.6922369209 2 ^1A1 -121.4963494997 3 ^1A1 -121.3184164282 1 ^3A1 -121.7134470717 2 ^3A1 -121.5938586738 3 ^3A1 -121.2892908321 1 ^1B1 -121.7158446189 2 ^1B1 -121.3616130286 3 ^1B1 -121.2785023020 1 ^3B1 -121.7759749152 2 ^3B1 -121.4537180815 3 ^3B1 -121.3042249306 1 ^1B2 -121.7158446189 2 ^1B2 -121.3616130286 3 ^1B2 -121.2785023020 1 ^3B2 -121.7759749152 2 ^3B2 -121.4537180815 3 ^3B2 -121.3042249306 1 ^1A2 -121.3604827732 2 ^1A2 -121.1451831945 3 ^1A2 -121.1319223796 1 ^3A2 -121.3732834179 2 ^3A2 -121.2001122641 3 ^3A2 -121.1235379009 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1263.936 164.924 Date and time (Linux) : Wed Oct 9 15:31:19 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 21 minutes 4 seconds Total wall time used in DALTON: 2 minutes 45 seconds Date and time (Linux) : Wed Oct 9 15:31:19 2019 Host name : nazare076.cluster