************************************************************************ *************** 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 15:36:07 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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: 0.09 seconds Total wall time used in HERMIT: 0.05 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 15:36:07 2019 Host name : nazare065.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 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 : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -121.774657486915 @ Nuclear repulsion: 37.500000000000 @ Electronic energy: -159.274657486915 @ Final gradient norm: 0.000000555443 Date and time (Linux) : Wed Oct 9 15:36:07 2019 Host name : nazare065.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 : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:36:07 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.5338 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8878 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -121.9911052662826307 Iter. 1: Coupled cluster CC2 energy : -121.9910298616971431 Iter. 2: Coupled cluster CC2 energy : -121.9921101145488365 Iter. 3: Coupled cluster CC2 energy : -121.9922311772233456 Iter. 4: Coupled cluster CC2 energy : -121.9922107381976701 Iter. 5: Coupled cluster CC2 energy : -121.9922096353227801 Iter. 6: Coupled cluster CC2 energy : -121.9922101605591962 Iter. 7: Coupled cluster CC2 energy : -121.9922102071632963 Iter. 8: Coupled cluster CC2 energy : -121.9922101992297598 CC2 energy converged to within 0.10D-07 is -121.992210199230 Final 2-norm of the CC vector function: 1.18694882D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.7746574869 Total MP2 energy: -121.9911052663 Total CC2 energy: -121.9922101992 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 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 0.3320403196 9.0352767093 2 0.5323677940 14.4864645844 3 0.7553544078 20.5542390042 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.660169879648379 @@ 1 2 -121.459842405199495 @@ 1 3 -121.236855791471172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9975 % Double Excitation Contribution : 2.0025 % ||T1||/||T2|| : 6.9956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.988659 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.054573 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.085828 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.033950 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.036581 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.036581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.028302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7303 % Double Excitation Contribution : 1.2697 % ||T1||/||T2|| : 8.8180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.987796 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.059548 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.039057 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.026036 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.039054 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.026036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1698 % Double Excitation Contribution : 3.8302 % ||T1||/||T2|| : 5.0108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.968140 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.058454 | | 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | 0.042312 | | 1 1 1 1 | 5 1 2 2 | 16 12 | 132 | -0.043209 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.058764 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.050197 | | 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.047466 | | 2 1 2 1 | 4 1 1 2 | 37 12 | 678 | 0.043191 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.050192 | | 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.047466 | | 3 1 3 1 | 4 1 1 2 | 42 12 | 873 | 0.043192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039142 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3084761660 8.3940634735 2 0.4240553217 11.5391322849 3 0.7262503440 19.7622771426 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.683734033199315 @@ 1 2 -121.568154877536841 @@ 1 3 -121.265959855251282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5913 % Double Excitation Contribution (+/-): 0.0785 % / 0.3302 % ||T1||/||T2|| : 15.6099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.992188 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.032220 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.023025 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.017792 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.017792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199591 Printed all double excitations greater than 0.012786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8429 % Double Excitation Contribution (+/-): 0.0281 % / 0.1290 % ||T1||/||T2|| : 25.2102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.993757 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.012842 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.009018 | | 1 1 1 1 | 5 2 3 3 | 27 24 | (-) 375 | -0.008721 | | 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.008997 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.011651 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.011651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199843 Printed all double excitations greater than 0.007927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7395 % Double Excitation Contribution (+/-): 0.4512 % / 0.8093 % ||T1||/||T2|| : 8.8507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.979732 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 2 2 | 16 12 | (-) 132 | 0.023397 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.024150 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.028635 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.024969 | | 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | 0.023423 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.024969 | | 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | 0.023423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022454 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.481 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3111734570 8.4674604934 2 0.6725533317 18.3011071099 3 0.7390589709 20.1108176117 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.681036742264979 @@ 2 2 -121.319656867555793 @@ 2 3 -121.253151228302187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6896 % Double Excitation Contribution : 2.3104 % ||T1||/||T2|| : 6.5025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.987262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.059589 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.099013 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.049387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197676 Printed all double excitations greater than 0.030400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1105 % Double Excitation Contribution : 1.8895 % ||T1||/||T2|| : 7.2059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.985924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.043952 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.067209 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.047516 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.036704 | | 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.036704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9620 % Double Excitation Contribution : 4.0380 % ||T1||/||T2|| : 4.8749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.965913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.055272 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.058061 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.053973 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.043017 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | 0.045819 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.061360 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.044045 | | 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | 0.046697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195920 Printed all double excitations greater than 0.040189 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 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 0.2439067823 6.6370411648 2 0.5680130617 15.4564216573 3 0.7318529553 19.9147319512 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.748303416922724 @@ 2 2 -121.424197137564434 @@ 2 3 -121.260357243955170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7389 % Double Excitation Contribution (+/-): 0.0419 % / 0.2192 % ||T1||/||T2|| : 19.5465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.977073 | | 2 1 | 2 3 | 12 | | -0.200265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010924 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026150 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.013739 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.010500 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.011508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199739 Printed all double excitations greater than 0.010219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7830 % Double Excitation Contribution (+/-): 0.0480 % / 0.1690 % ||T1||/||T2|| : 21.4442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.978242 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.009397 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.014161 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.011923 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.010524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199783 Printed all double excitations greater than 0.009316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5294 % Double Excitation Contribution (+/-): 0.4869 % / 0.9837 % ||T1||/||T2|| : 8.1852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.972924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.027115 | | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.028698 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026942 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.025310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024254 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.481 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3111734570 8.4674604934 2 0.6725533317 18.3011071099 3 0.7390589709 20.1108176117 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.681036742264979 @@ 3 2 -121.319656867555793 @@ 3 3 -121.253151228302187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6896 % Double Excitation Contribution : 2.3104 % ||T1||/||T2|| : 6.5025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.987262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.059589 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.099013 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.049387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197676 Printed all double excitations greater than 0.030400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1105 % Double Excitation Contribution : 1.8895 % ||T1||/||T2|| : 7.2059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.985924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.043952 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.067209 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.047516 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.036704 | | 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.036704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9620 % Double Excitation Contribution : 4.0380 % ||T1||/||T2|| : 4.8749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.965913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.055272 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.058061 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.061360 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.044045 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | 0.046697 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.053973 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.043017 | | 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | 0.045819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195920 Printed all double excitations greater than 0.040189 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 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 0.2439067823 6.6370411648 2 0.5680130617 15.4564216573 3 0.7318529553 19.9147319512 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.748303416922724 @@ 3 2 -121.424197137564448 @@ 3 3 -121.260357243955170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7389 % Double Excitation Contribution (+/-): 0.0419 % / 0.2192 % ||T1||/||T2|| : 19.5465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.977073 | | 3 1 | 2 3 | 12 | | -0.200265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010924 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026150 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.013739 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.011508 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.010500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199739 Printed all double excitations greater than 0.010219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7830 % Double Excitation Contribution (+/-): 0.0480 % / 0.1690 % ||T1||/||T2|| : 21.4442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.978242 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.009397 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.014161 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.011923 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.010524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199783 Printed all double excitations greater than 0.009316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5294 % Double Excitation Contribution (+/-): 0.4869 % / 0.9837 % ||T1||/||T2|| : 8.1852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.972924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.027115 | | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.028698 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.025310 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.026942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024254 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.307 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8702958441 23.6819545889 2 0.9635391010 26.2192326788 3 0.9666498041 26.3038792161 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.121914355175960 @@ 4 2 -121.028671098224464 @@ 4 3 -121.025560395121133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4305 % Double Excitation Contribution : 7.5695 % ||T1||/||T2|| : 3.4944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.960193 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.238196 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.059258 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.059255 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.056954 | | 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | 0.058029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.192282 Printed all double excitations greater than 0.055025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4616 % Double Excitation Contribution : 5.5384 % ||T1||/||T2|| : 4.1298 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 | 12 | | 0.676085 | | 3 2 | 1 1 | 7 | | 0.676013 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.142776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194383 Printed all double excitations greater than 0.047068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4603 % Double Excitation Contribution : 3.5397 % ||T1||/||T2|| : 5.2202 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 | 12 | | -0.683682 | | 3 2 | 1 1 | 7 | | 0.683775 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.045569 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.045570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196428 Printed all double excitations greater than 0.037628 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8218052586 22.3624586378 2 0.9557093800 26.0061751326 3 0.9633310821 26.2135721974 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.170404940619164 @@ 4 2 -121.036500819217991 @@ 4 3 -121.028879117094604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8178 % Double Excitation Contribution (+/-): 0.0353 % / 0.1469 % ||T1||/||T2|| : 23.4081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.987200 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.013131 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.014250 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.013870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199818 Printed all double excitations greater than 0.008536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8154 % Double Excitation Contribution (+/-): 0.3576 % / 0.8269 % ||T1||/||T2|| : 9.1335 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 | 12 | | 0.680205 | | 3 2 | 1 1 | 7 | | 0.680095 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.022185 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.022177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8792 % Double Excitation Contribution (+/-): 0.3911 % / 1.7297 % ||T1||/||T2|| : 6.7936 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 | 12 | | -0.688340 | | 3 2 | 1 1 | 7 | | 0.688592 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.091340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197868 Printed all double excitations greater than 0.029126 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -121.9922101992297598 Iter. 1: Coupled cluster CCSD energy : -122.0007959992793900 Iter. 2: Coupled cluster CCSD energy : -122.0046758440322492 Iter. 3: Coupled cluster CCSD energy : -122.0045702570084671 Iter. 4: Coupled cluster CCSD energy : -122.0045670778193170 Iter. 5: Coupled cluster CCSD energy : -122.0045661643664801 Iter. 6: Coupled cluster CCSD energy : -122.0045641838083981 Iter. 7: Coupled cluster CCSD energy : -122.0045642732026181 Iter. 8: Coupled cluster CCSD energy : -122.0045642958113490 Iter. 9: Coupled cluster CCSD energy : -122.0045642931876841 CCSD energy converged to within 0.10D-07 is -122.004564293188 Final 2-norm of the CC vector function: 4.76869174D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.7746574869 Total RSTAR energy: -121.9922101992 Total CCSD energy: -122.0045642932 +--------------------------------------------+ ! 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: 1937 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 0.3305770125 8.9954580990 2 0.5275392603 14.3550734971 3 0.7398162174 20.1314233362 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.673987280654373 @@ 1 2 -121.477025032916274 @@ 1 3 -121.264748075796390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4265 % Double Excitation Contribution : 3.5735 % ||T1||/||T2|| : 5.1946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.980729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.062938 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.124409 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.060224 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.045597 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.045597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.196394 Printed all double excitations greater than 0.037807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8359 % Double Excitation Contribution : 3.1641 % ||T1||/||T2|| : 5.5321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.978386 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.101519 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.070496 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.049206 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.070496 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.049206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196810 Printed all double excitations greater than 0.035576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5877 % Double Excitation Contribution : 94.4123 % ||T1||/||T2|| : 0.2433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.124379 | | 1 1 | 4 3 | 26 | | -0.144607 | | 2 2 | 1 1 | 34 | | 0.093249 | | 3 3 | 1 1 | 39 | | 0.093260 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.572408 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.339590 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.572485 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.339639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.047277 Printed all double excitations greater than 0.194332 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.3091145928 8.4114359497 2 0.4277892668 11.6407380986 3 0.7304757100 19.8772552007 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.695449700384458 @@ 1 2 -121.576775026430212 @@ 1 3 -121.274088583192508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2865 % Double Excitation Contribution (+/-): 0.0843 % / 0.6292 % ||T1||/||T2|| : 11.7965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049339 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.032910 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.022907 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.022907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6610 % Double Excitation Contribution (+/-): 0.0305 % / 0.3085 % ||T1||/||T2|| : 17.1460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.993019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.023288 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.014080 | | 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | -0.011920 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.022743 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.022743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199661 Printed all double excitations greater than 0.011645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6506 % Double Excitation Contribution (+/-): 0.4249 % / 0.9245 % ||T1||/||T2|| : 8.5503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.978660 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.033155 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.039096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023233 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3070251008 8.3545779805 2 0.6645883221 18.0843681738 3 0.7464569448 20.3121267225 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.697539192369376 @@ 2 2 -121.339975971098397 @@ 2 3 -121.258107348337830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2686 % Double Excitation Contribution : 4.7314 % ||T1||/||T2|| : 4.4873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.974921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.077858 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.155109 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.076352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.195211 Printed all double excitations greater than 0.043503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5806 % Double Excitation Contribution : 7.4194 % ||T1||/||T2|| : 3.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.956581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088508 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.173129 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.119152 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.056158 | | 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.056158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.192438 Printed all double excitations greater than 0.054477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6309 % Double Excitation Contribution : 5.3691 % ||T1||/||T2|| : 4.1982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.956094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.078575 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.091444 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.053906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194557 Printed all double excitations greater than 0.046343 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.2462867347 6.7018029628 2 0.5701430721 15.5143821894 3 0.7364346723 20.0394068125 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.758277558520462 @@ 2 2 -121.434421221091952 @@ 2 3 -121.268129620925890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5020 % Double Excitation Contribution (+/-): 0.0434 % / 0.4546 % ||T1||/||T2|| : 14.1347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.976724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017898 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.043111 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022615 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.015015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4881 % Double Excitation Contribution (+/-): 0.0597 % / 0.4522 % ||T1||/||T2|| : 13.9408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.978315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.016632 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.014370 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.032319 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.025313 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.018765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5494 % Double Excitation Contribution (+/-): 0.4274 % / 3.0232 % ||T1||/||T2|| : 5.2897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.959458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.038224 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.123043 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196519 Printed all double excitations greater than 0.037152 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3070251008 8.3545779805 2 0.6645883221 18.0843681738 3 0.7464569448 20.3121267225 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.697539192369376 @@ 3 2 -121.339975971098397 @@ 3 3 -121.258107348337830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2686 % Double Excitation Contribution : 4.7314 % ||T1||/||T2|| : 4.4873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.974921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.077858 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.155109 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.076352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.195211 Printed all double excitations greater than 0.043503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5806 % Double Excitation Contribution : 7.4194 % ||T1||/||T2|| : 3.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.956581 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.088508 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.173129 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.119152 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.056158 | | 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.056158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.192438 Printed all double excitations greater than 0.054477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6309 % Double Excitation Contribution : 5.3691 % ||T1||/||T2|| : 4.1982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.956094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.078575 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.053906 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.091444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194557 Printed all double excitations greater than 0.046343 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.2462867347 6.7018029628 2 0.5701430721 15.5143821894 3 0.7364346723 20.0394068125 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.758277558520462 @@ 3 2 -121.434421221091952 @@ 3 3 -121.268129620925890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5020 % Double Excitation Contribution (+/-): 0.0434 % / 0.4546 % ||T1||/||T2|| : 14.1347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.976724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.017898 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.043111 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022615 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.015015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4881 % Double Excitation Contribution (+/-): 0.0597 % / 0.4522 % ||T1||/||T2|| : 13.9408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.978315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.016632 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.014370 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.032319 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.025313 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.018765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5494 % Double Excitation Contribution (+/-): 0.4274 % / 3.0232 % ||T1||/||T2|| : 5.2897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.959458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.038224 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.123043 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196519 Printed all double excitations greater than 0.037152 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.6947456042 18.9049895634 2 0.8858926917 24.1063664021 3 0.9132777738 24.8515523945 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.309818689011308 @@ 4 2 -121.118671601508026 @@ 4 3 -121.091286519343072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2586 % Double Excitation Contribution : 88.7414 % ||T1||/||T2|| : 0.3562 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 | 12 | | -0.074206 | | 3 2 | 1 1 | 7 | | -0.074206 | | 4 1 | 1 3 | 5 | | -0.317637 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.847342 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.281287 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.281287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.067108 Printed all double excitations greater than 0.188405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9615 % Double Excitation Contribution : 23.0385 % ||T1||/||T2|| : 1.8277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.873564 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.376646 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.106456 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.106457 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.177589 | | 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.114073 | | 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | 0.101599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.175455 Printed all double excitations greater than 0.095997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7093 % Double Excitation Contribution : 84.2907 % ||T1||/||T2|| : 0.4317 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 | 12 | | 0.279302 | | 3 2 | 1 1 | 7 | | -0.279302 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.644100 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.644100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.079270 Printed all double excitations greater than 0.183620 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.6852929176 18.6477688782 2 0.8233127303 22.4034790287 3 0.9186962246 24.9989959395 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.319271375548567 @@ 4 2 -121.181251562902986 @@ 4 3 -121.085868068601059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9461 % Double Excitation Contribution (+/-): 0.2234 % / 94.8305 % ||T1||/||T2|| : 0.2281 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 | 12 | | 0.154272 | | 3 2 | 1 1 | 7 | | -0.154272 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.894920 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.261339 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.261339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.044480 Printed all double excitations greater than 0.194991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4978 % Double Excitation Contribution (+/-): 0.0484 % / 0.4538 % ||T1||/||T2|| : 14.0753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.987382 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.016513 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.016513 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.026197 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.029417 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.024683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.5457 % Double Excitation Contribution (+/-): 0.3403 % / 39.1140 % ||T1||/||T2|| : 1.2388 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 | 12 | | 0.544222 | | 3 2 | 1 1 | 7 | | 0.544222 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.436005 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.436005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.155622 Printed all double excitations greater than 0.125625 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -122.0045642931876841 Iter. 1: Coupled cluster CC3 energy : -122.0078345558051183 Iter. 2: Coupled cluster CC3 energy : -122.0078623362827130 Iter. 3: Coupled cluster CC3 energy : -122.0079712830268761 Iter. 4: Coupled cluster CC3 energy : -122.0079787312145498 Iter. 5: Coupled cluster CC3 energy : -122.0079768797250637 Iter. 6: Coupled cluster CC3 energy : -122.0079766185975387 Iter. 7: Coupled cluster CC3 energy : -122.0079766560197356 Iter. 8: Coupled cluster CC3 energy : -122.0079766548073508 CC3 energy converged to within 0.10D-07 is -122.007976654807 Final 2-norm of the CC vector function: 5.23031941D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.7746574869 Total RSTAR energy: -122.0045642932 Total CC3 energy: -122.0079766548 +--------------------------------------------+ ! 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: 1937 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= 0.739816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3303570863 8.9894736029 2 0.5261883089 14.3183122405 3 0.7046304310 19.1739693836 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.677619568467350 @@ 1 2 -121.481788345897172 @@ 1 3 -121.303346223819716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9585 % Double Excitation Contribution : 4.0415 % ||T1||/||T2|| : 4.8727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.978361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.071361 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.130787 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061677 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.049238 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.049238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4165 % Double Excitation Contribution : 3.5835 % ||T1||/||T2|| : 5.1871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.976554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.102642 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.080425 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.050908 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.080421 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.050908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196384 Printed all double excitations greater than 0.037860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4585 % Double Excitation Contribution : 94.5415 % ||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 3 | 24 | | 0.153788 | | 1 1 | 4 3 | 26 | | -0.130827 | | 2 2 | 1 1 | 34 | | 0.077402 | | 3 3 | 1 1 | 39 | | 0.077436 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.575675 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.327571 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.575918 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.327715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.046727 Printed all double excitations greater than 0.194465 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= 0.704630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330372 8.989889 2 0.526209 14.318879 3 0.705022 19.184621 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= 0.705022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330372 8.989887 2 0.526209 14.318875 3 0.705018 19.184514 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 -121.302958726646878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9635 % Double Excitation Contribution : 4.0365 % ||T1||/||T2|| : 4.8759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.978387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.071260 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.130725 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061676 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.049201 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.049201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195922 Printed all double excitations greater than 0.040182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4218 % Double Excitation Contribution : 3.5782 % ||T1||/||T2|| : 5.1911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.976580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.102634 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.080284 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.050897 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.080283 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.050897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196389 Printed all double excitations greater than 0.037832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4525 % Double Excitation Contribution : 94.5475 % ||T1||/||T2|| : 0.2401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.153331 | | 1 1 | 4 3 | 26 | | -0.130986 | | 2 2 | 1 1 | 34 | | 0.077518 | | 3 3 | 1 1 | 39 | | 0.077564 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.575565 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.327822 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.575888 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.328013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.046701 Printed all double excitations greater than 0.194471 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= 0.526209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330441 8.991768 2 0.526311 14.321646 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= 0.526311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330441 8.991767 2 0.526311 14.321645 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 -121.481665862325698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9901 % Double Excitation Contribution : 4.0099 % ||T1||/||T2|| : 4.8927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.978523 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.070735 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.130360 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061623 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.049025 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.049025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195949 Printed all double excitations greater than 0.040049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4492 % Double Excitation Contribution : 3.5508 % ||T1||/||T2|| : 5.2118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.976716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.102604 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.079605 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.050820 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.079605 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.050820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196417 Printed all double excitations greater than 0.037687 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330511 8.993655 Converged root to diff. -0.000069 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -121.677465899844080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0157 % Double Excitation Contribution : 3.9843 % ||T1||/||T2|| : 4.9090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.978653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.070234 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.130000 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | 0.061563 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.048858 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.048858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039921 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.730476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3091631830 8.4127581556 2 0.4286089478 11.6630427554 3 0.7341497486 19.9772308774 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.698813471827549 @@ 1 2 -121.579367706969606 @@ 1 3 -121.273826906186670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2110 % Double Excitation Contribution (+/-): 0.0937 % / 0.6954 % ||T1||/||T2|| : 11.2134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.051736 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033716 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.024641 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.024641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6260 % Double Excitation Contribution (+/-): 0.0342 % / 0.3398 % ||T1||/||T2|| : 16.3202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992894 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.025003 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.014285 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.023810 | | 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | -0.012371 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.023810 | | 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | -0.012371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199626 Printed all double excitations greater than 0.012232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2071 % Double Excitation Contribution (+/-): 0.5817 % / 1.2112 % ||T1||/||T2|| : 7.4010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.975979 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.042813 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.049618 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.026854 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.026854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.026780 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= 0.734150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309163 8.412758 2 0.428610 11.663058 3 0.734162 19.977570 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -121.273814461435947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2110 % Double Excitation Contribution (+/-): 0.0937 % / 0.6954 % ||T1||/||T2|| : 11.2134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.051736 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033716 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.024641 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.024641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6260 % Double Excitation Contribution (+/-): 0.0342 % / 0.3398 % ||T1||/||T2|| : 16.3202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992894 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.025003 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.014285 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.023810 | | 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | -0.012371 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.023810 | | 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | -0.012371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199626 Printed all double excitations greater than 0.012232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2071 % Double Excitation Contribution (+/-): 0.5817 % / 1.2112 % ||T1||/||T2|| : 7.4010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.975979 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.042813 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.049618 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.026854 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.026854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.026780 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= 0.428610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309262 8.415447 2 0.428599 11.662771 Converged root to diff. 0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -121.579377676022190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2171 % Double Excitation Contribution (+/-): 0.0929 % / 0.6899 % ||T1||/||T2|| : 11.2578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.051519 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033660 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.024513 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.024513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6285 % Double Excitation Contribution (+/-): 0.0339 % / 0.3376 % ||T1||/||T2|| : 16.3756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992905 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.024866 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | 0.014273 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.023756 | | 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | -0.012311 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.023756 | | 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | -0.012311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199628 Printed all double excitations greater than 0.012191 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309297 8.416390 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 -121.698679993810956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2191 % Double Excitation Contribution (+/-): 0.0927 % / 0.6882 % ||T1||/||T2|| : 11.2723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990452 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.051449 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | 0.033643 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.024474 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.024474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199218 Printed all double excitations greater than 0.017673 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.746457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3067768073 8.3478215700 2 0.6618246098 18.0091637375 3 0.7451288009 20.2759860860 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.701199847511774 @@ 2 2 -121.346152044985018 @@ 2 3 -121.262847853951214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8287 % Double Excitation Contribution : 5.1713 % ||T1||/||T2|| : 4.2822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086880 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160778 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.077303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194760 Printed all double excitations greater than 0.045481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6973 % Double Excitation Contribution : 9.3027 % ||T1||/||T2|| : 3.1224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.946722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.131823 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.190086 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.125004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.190470 Printed all double excitations greater than 0.061001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9766 % Double Excitation Contribution : 33.0234 % ||T1||/||T2|| : 1.4241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.796162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.488113 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.199117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.163678 Printed all double excitations greater than 0.114932 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= 0.745129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306777 8.347831 2 0.661826 18.009211 3 0.745134 20.276117 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -121.262843041259927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8287 % Double Excitation Contribution : 5.1713 % ||T1||/||T2|| : 4.2822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086878 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160778 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.077302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194760 Printed all double excitations greater than 0.045481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6975 % Double Excitation Contribution : 9.3025 % ||T1||/||T2|| : 3.1225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.946724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.131814 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.190087 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.125005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.190470 Printed all double excitations greater than 0.061000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9764 % Double Excitation Contribution : 33.0236 % ||T1||/||T2|| : 1.4241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.796162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.488116 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.199117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.163678 Printed all double excitations greater than 0.114932 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= 0.661826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306803 8.348537 2 0.661934 18.012149 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= 0.661934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306803 8.348536 2 0.661934 18.012145 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 -121.346042482774990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8409 % Double Excitation Contribution : 5.1591 % ||T1||/||T2|| : 4.2876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972748 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086597 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160629 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.077279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194773 Printed all double excitations greater than 0.045427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7686 % Double Excitation Contribution : 9.2314 % ||T1||/||T2|| : 3.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.947099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.130151 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.189588 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.124837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.190545 Printed all double excitations greater than 0.060766 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306901 8.351192 Converged root to diff. -0.000098 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -121.701075976946839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8862 % Double Excitation Contribution : 5.1138 % ||T1||/||T2|| : 4.3075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.085600 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160076 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.077210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.194819 Printed all double excitations greater than 0.045227 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.736435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2467552900 6.7145530031 2 0.5691776581 15.4881119383 3 0.7190350475 19.5659389374 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.761221364767493 @@ 2 2 -121.438798996706566 @@ 2 3 -121.288941607327274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4589 % Double Excitation Contribution (+/-): 0.0476 % / 0.4935 % ||T1||/||T2|| : 13.5575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.976348 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019919 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044437 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022992 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.016139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4191 % Double Excitation Contribution (+/-): 0.0693 % / 0.5116 % ||T1||/||T2|| : 13.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.977578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017743 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.015674 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035506 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.025949 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.019262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.2051 % Double Excitation Contribution (+/-): 0.3466 % / 58.4483 % ||T1||/||T2|| : 0.8372 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 | 16 | | -0.138219 | | 2 1 | 1 2 | 6 | | 0.607624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.713369 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.205778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.128382 Printed all double excitations greater than 0.153356 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= 0.719035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246755 6.714539 2 0.569184 15.488297 3 0.719272 19.572377 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= 0.719272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246755 6.714539 2 0.569184 15.488295 3 0.719270 19.572326 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 -121.288706886842405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4589 % Double Excitation Contribution (+/-): 0.0476 % / 0.4934 % ||T1||/||T2|| : 13.5582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.976349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019903 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044437 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022992 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.016139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4191 % Double Excitation Contribution (+/-): 0.0693 % / 0.5115 % ||T1||/||T2|| : 13.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.977583 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017743 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.015674 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035502 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.025948 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.019262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.7013 % Double Excitation Contribution (+/-): 0.3481 % / 57.9506 % ||T1||/||T2|| : 0.8458 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 | 16 | | -0.137905 | | 2 1 | 1 2 | 6 | | 0.611614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.710168 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.205022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.129153 Printed all double excitations greater than 0.152707 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= 0.569184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246776 6.715120 2 0.569271 15.490651 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 -121.438705671316001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4608 % Double Excitation Contribution (+/-): 0.0474 % / 0.4918 % ||T1||/||T2|| : 13.5813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.976366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019832 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044375 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022992 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.016093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4222 % Double Excitation Contribution (+/-): 0.0688 % / 0.5091 % ||T1||/||T2|| : 13.1170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.977622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017679 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.015615 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035410 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.025917 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | -0.019250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199421 Printed all double excitations greater than 0.015203 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246820 6.716313 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 -121.761156673381663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4647 % Double Excitation Contribution (+/-): 0.0471 % / 0.4882 % ||T1||/||T2|| : 13.6309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.976402 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019642 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044238 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022968 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.016006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014633 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.746457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3067768073 8.3478215700 2 0.6618246098 18.0091637375 3 0.7451288009 20.2759860860 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.701199847511774 @@ 3 2 -121.346152044985004 @@ 3 3 -121.262847853951229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8287 % Double Excitation Contribution : 5.1713 % ||T1||/||T2|| : 4.2822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086880 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160778 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.077303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194760 Printed all double excitations greater than 0.045481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6973 % Double Excitation Contribution : 9.3027 % ||T1||/||T2|| : 3.1224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.946722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.131823 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.190086 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.125004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.190470 Printed all double excitations greater than 0.061001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9766 % Double Excitation Contribution : 33.0234 % ||T1||/||T2|| : 1.4241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.796162 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.488113 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.199117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.163678 Printed all double excitations greater than 0.114932 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= 0.745129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306777 8.347831 2 0.661826 18.009211 3 0.745134 20.276117 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -121.262843041259927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8287 % Double Excitation Contribution : 5.1713 % ||T1||/||T2|| : 4.2822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086878 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160778 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.077302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194760 Printed all double excitations greater than 0.045481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6975 % Double Excitation Contribution : 9.3025 % ||T1||/||T2|| : 3.1225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.946724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.131814 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.190087 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.125005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.190470 Printed all double excitations greater than 0.061000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9764 % Double Excitation Contribution : 33.0236 % ||T1||/||T2|| : 1.4241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.796162 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.488116 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.199117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.163678 Printed all double excitations greater than 0.114932 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= 0.661826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306803 8.348537 2 0.661934 18.012149 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= 0.661934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306803 8.348536 2 0.661934 18.012145 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 -121.346042482774990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8409 % Double Excitation Contribution : 5.1591 % ||T1||/||T2|| : 4.2876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972748 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086597 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160629 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.077279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194773 Printed all double excitations greater than 0.045427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7686 % Double Excitation Contribution : 9.2314 % ||T1||/||T2|| : 3.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.947099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.130151 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.189588 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.124837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.190545 Printed all double excitations greater than 0.060766 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306901 8.351192 Converged root to diff. -0.000098 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -121.701075976946839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8862 % Double Excitation Contribution : 5.1138 % ||T1||/||T2|| : 4.3075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.085600 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.160076 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.077210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.194819 Printed all double excitations greater than 0.045227 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.736435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2467552900 6.7145530031 2 0.5691776581 15.4881119383 3 0.7190350475 19.5659389374 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.761221364767493 @@ 3 2 -121.438798996706566 @@ 3 3 -121.288941607327274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4589 % Double Excitation Contribution (+/-): 0.0476 % / 0.4935 % ||T1||/||T2|| : 13.5575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.976348 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019919 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044437 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022992 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.016139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4191 % Double Excitation Contribution (+/-): 0.0693 % / 0.5116 % ||T1||/||T2|| : 13.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.977578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017743 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.015674 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035506 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.025949 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.019262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.2051 % Double Excitation Contribution (+/-): 0.3466 % / 58.4483 % ||T1||/||T2|| : 0.8372 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 | 18 | | -0.138219 | | 3 1 | 1 2 | 6 | | 0.607624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.713369 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.205778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.128382 Printed all double excitations greater than 0.153356 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= 0.719035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246755 6.714539 2 0.569184 15.488297 3 0.719272 19.572377 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= 0.719272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246755 6.714539 2 0.569184 15.488295 3 0.719270 19.572326 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 -121.288706886842405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4589 % Double Excitation Contribution (+/-): 0.0476 % / 0.4934 % ||T1||/||T2|| : 13.5582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.976349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019903 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044437 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022992 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.016139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4191 % Double Excitation Contribution (+/-): 0.0693 % / 0.5115 % ||T1||/||T2|| : 13.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.977583 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017743 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.015674 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035502 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.025948 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.019262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.7013 % Double Excitation Contribution (+/-): 0.3481 % / 57.9506 % ||T1||/||T2|| : 0.8458 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 | 18 | | -0.137905 | | 3 1 | 1 2 | 6 | | 0.611614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.710168 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.205022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.129153 Printed all double excitations greater than 0.152707 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= 0.569184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246776 6.715120 2 0.569271 15.490651 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 -121.438705671316001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4608 % Double Excitation Contribution (+/-): 0.0474 % / 0.4918 % ||T1||/||T2|| : 13.5813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.976366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019832 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044375 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022992 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.016093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4222 % Double Excitation Contribution (+/-): 0.0688 % / 0.5091 % ||T1||/||T2|| : 13.1170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.977622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.017679 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.015615 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035410 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.025917 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | -0.019250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199421 Printed all double excitations greater than 0.015203 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246820 6.716313 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 -121.761156673381663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4647 % Double Excitation Contribution (+/-): 0.0471 % / 0.4882 % ||T1||/||T2|| : 13.6309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.976402 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019642 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.044238 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | -0.022968 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.016006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014633 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.913278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6602400082 17.9660445347 2 0.8775663408 23.8797948695 3 0.8914547058 24.2577165064 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.347736646577232 @@ 4 2 -121.130410313996336 @@ 4 3 -121.116521948968753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8820 % Double Excitation Contribution : 92.1180 % ||T1||/||T2|| : 0.2925 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 | 12 | | -0.064979 | | 3 2 | 1 1 | 7 | | -0.064979 | | 4 1 | 1 3 | 5 | | -0.264231 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.872434 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.271131 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.271131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.056150 Printed all double excitations greater than 0.191956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2720 % Double Excitation Contribution : 26.7280 % ||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 3 | 5 | | 0.854676 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.361993 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.175008 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.175008 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.195608 | | 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.119844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.171198 Printed all double excitations greater than 0.103398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2120 % Double Excitation Contribution : 91.7880 % ||T1||/||T2|| : 0.2991 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 | 12 | | 0.201978 | | 3 2 | 1 1 | 7 | | -0.201978 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.672633 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.672633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.057313 Printed all double excitations greater than 0.191612 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= 0.891455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.660496 17.973023 2 0.877640 23.881786 3 0.891592 24.261443 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= 0.891592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.660495 17.972980 2 0.877639 23.881773 3 0.891591 24.261421 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 -121.116385804738840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9015 % Double Excitation Contribution : 92.0985 % ||T1||/||T2|| : 0.2929 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 | 12 | | -0.065019 | | 3 2 | 1 1 | 7 | | -0.065019 | | 4 1 | 1 3 | 5 | | -0.264578 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.872227 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.271298 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.271298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.056219 Printed all double excitations greater than 0.191936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3034 % Double Excitation Contribution : 26.6966 % ||T1||/||T2|| : 1.6570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.854855 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.362158 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.174478 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.174478 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.195491 | | 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.119824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.171235 Printed all double excitations greater than 0.103338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2225 % Double Excitation Contribution : 91.7775 % ||T1||/||T2|| : 0.2993 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 | 12 | | 0.202108 | | 3 2 | 1 1 | 7 | | -0.202108 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.672603 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.672603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.057350 Printed all double excitations greater than 0.191601 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= 0.877639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.660656 17.977364 2 0.877685 23.883015 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -121.130291993969692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9145 % Double Excitation Contribution : 92.0855 % ||T1||/||T2|| : 0.2932 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 | 12 | | -0.065053 | | 3 2 | 1 1 | 7 | | -0.065053 | | 4 1 | 1 3 | 5 | | -0.264806 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.872093 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.271404 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.271404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.056265 Printed all double excitations greater than 0.191922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3301 % Double Excitation Contribution : 26.6699 % ||T1||/||T2|| : 1.6582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.855004 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.362218 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.174083 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.174083 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.195434 | | 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.119807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.171266 Printed all double excitations greater than 0.103286 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.660656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.662962 18.040120 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.662962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.662940 18.039506 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 -121.345036983122824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1016 % Double Excitation Contribution : 91.8984 % ||T1||/||T2|| : 0.2969 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 | 12 | | -0.065575 | | 3 2 | 1 1 | 7 | | -0.065575 | | 4 1 | 1 3 | 5 | | -0.268049 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.870251 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.272786 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.272786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.056927 Printed all double excitations greater than 0.191727 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.918696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6470074736 17.6059689515 2 0.8226990389 22.3867796359 3 0.8997656939 24.4838699948 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.360969181182540 @@ 4 2 -121.185277615935206 @@ 4 3 -121.108210960939601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6339 % Double Excitation Contribution (+/-): 0.2569 % / 96.1092 % ||T1||/||T2|| : 0.1942 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 | 12 | | 0.132162 | | 3 2 | 1 1 | 7 | | -0.132162 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.906925 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.250771 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.250771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.038126 Printed all double excitations greater than 0.196332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4173 % Double Excitation Contribution (+/-): 0.0559 % / 0.5268 % ||T1||/||T2|| : 13.0620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.987786 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.020702 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.020702 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.028244 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.030238 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.024971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8740 % Double Excitation Contribution (+/-): 0.4036 % / 60.7224 % ||T1||/||T2|| : 0.7975 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 | 12 | | 0.437787 | | 3 2 | 1 1 | 7 | | 0.437787 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.545224 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.545224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.124698 Printed all double excitations greater than 0.156366 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= 0.899766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647254 17.612668 2 0.822704 22.386922 3 0.899873 24.486777 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= 0.899873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647252 17.612632 2 0.822704 22.386921 3 0.899872 24.486769 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 -121.108104425047472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6382 % Double Excitation Contribution (+/-): 0.2567 % / 96.1051 % ||T1||/||T2|| : 0.1943 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 | 12 | | 0.132242 | | 3 2 | 1 1 | 7 | | -0.132242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.906874 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.250836 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.250836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.038148 Printed all double excitations greater than 0.196328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4174 % Double Excitation Contribution (+/-): 0.0559 % / 0.5267 % ||T1||/||T2|| : 13.0636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.987781 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.020689 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.020689 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.028241 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.030237 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.024971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.015265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9572 % Double Excitation Contribution (+/-): 0.4030 % / 60.6398 % ||T1||/||T2|| : 0.7989 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 | 12 | | 0.438256 | | 3 2 | 1 1 | 7 | | 0.438256 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.544851 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.544851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.124831 Printed all double excitations greater than 0.156260 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= 0.822704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.648222 17.639020 2 0.822738 22.387826 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 -121.185239150782806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6645 % Double Excitation Contribution (+/-): 0.2560 % / 96.0794 % ||T1||/||T2|| : 0.1950 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 | 12 | | 0.132718 | | 3 2 | 1 1 | 7 | | -0.132718 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.906419 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.251474 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.251474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.038286 Printed all double excitations greater than 0.196301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4185 % Double Excitation Contribution (+/-): 0.0557 % / 0.5258 % ||T1||/||T2|| : 13.0753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.987780 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.020678 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.020678 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.028207 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.030224 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.024969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015251 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.648222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650219 17.693346 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.650219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650198 17.692784 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 -121.357778772217301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7166 % Double Excitation Contribution (+/-): 0.2546 % / 96.0288 % ||T1||/||T2|| : 0.1965 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 | 12 | | 0.133654 | | 3 2 | 1 1 | 7 | | -0.133654 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.905579 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.252614 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.252614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.038557 Printed all double excitations greater than 0.196248 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -121.7746574869 Total MP2 energy: -121.9911052663 Total CC2 energy: -121.9922101992 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3320403 | 9.03528 | 72874.426 | 98.00 | | ^1A1 | 2 | 0.5323678 | 14.48646 | 116841.224 | 98.73 | | ^1A1 | 3 | 0.7553544 | 20.55424 | 165781.129 | 96.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3084762 | 8.39406 | 67702.692 | 99.59 | | ^3A1 | 2 | 0.4240553 | 11.53913 | 93069.385 | 99.84 | | ^3A1 | 3 | 0.7262503 | 19.76228 | 159393.525 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3111735 | 8.46746 | 68294.679 | 97.69 | | ^1B1 | 2 | 0.6725533 | 18.30111 | 147608.393 | 98.11 | | ^1B1 | 3 | 0.7390590 | 20.11082 | 162204.694 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2439068 | 6.63704 | 53531.351 | 99.74 | | ^3B1 | 2 | 0.5680131 | 15.45642 | 124664.456 | 99.78 | | ^3B1 | 3 | 0.7318530 | 19.91473 | 160623.156 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3111735 | 8.46746 | 68294.679 | 97.69 | | ^1B2 | 2 | 0.6725533 | 18.30111 | 147608.393 | 98.11 | | ^1B2 | 3 | 0.7390590 | 20.11082 | 162204.694 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2439068 | 6.63704 | 53531.351 | 99.74 | | ^3B2 | 2 | 0.5680131 | 15.45642 | 124664.456 | 99.78 | | ^3B2 | 3 | 0.7318530 | 19.91473 | 160623.156 | 98.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8702958 | 23.68195 | 191007.858 | 92.43 | | ^1A2 | 2 | 0.9635391 | 26.21923 | 211472.387 | 94.46 | | ^1A2 | 3 | 0.9666498 | 26.30388 | 212155.107 | 96.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8218053 | 22.36246 | 180365.405 | 99.82 | | ^3A2 | 2 | 0.9557094 | 26.00618 | 209753.962 | 98.82 | | ^3A2 | 3 | 0.9633311 | 26.21357 | 211426.732 | 97.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.6601698796 2 ^1A1 -121.4598424052 3 ^1A1 -121.2368557915 1 ^3A1 -121.6837340332 2 ^3A1 -121.5681548775 3 ^3A1 -121.2659598553 1 ^1B1 -121.6810367423 2 ^1B1 -121.3196568676 3 ^1B1 -121.2531512283 1 ^3B1 -121.7483034169 2 ^3B1 -121.4241971376 3 ^3B1 -121.2603572440 1 ^1B2 -121.6810367423 2 ^1B2 -121.3196568676 3 ^1B2 -121.2531512283 1 ^3B2 -121.7483034169 2 ^3B2 -121.4241971376 3 ^3B2 -121.2603572440 1 ^1A2 -121.1219143552 2 ^1A2 -121.0286710982 3 ^1A2 -121.0255603951 1 ^3A2 -121.1704049406 2 ^3A2 -121.0365008192 3 ^3A2 -121.0288791171 Total SCF energy: -121.7746574869 Total RSTAR energy: -121.9922101992 Total CCSD energy: -122.0045642932 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3305770 | 8.99546 | 72553.267 | 96.43 | | ^1A1 | 2 | 0.5275393 | 14.35507 | 115781.484 | 96.84 | | ^1A1 | 3 | 0.7398162 | 20.13142 | 162370.890 | 5.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3091146 | 8.41144 | 67842.811 | 99.29 | | ^3A1 | 2 | 0.4277893 | 11.64074 | 93888.891 | 99.66 | | ^3A1 | 3 | 0.7304757 | 19.87726 | 160320.886 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3070251 | 8.35458 | 67384.220 | 95.27 | | ^1B1 | 2 | 0.6645883 | 18.08437 | 145860.276 | 92.58 | | ^1B1 | 3 | 0.7464569 | 20.31213 | 163828.361 | 94.63 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2462867 | 6.70180 | 54053.690 | 99.50 | | ^3B1 | 2 | 0.5701431 | 15.51438 | 125131.939 | 99.49 | | ^3B1 | 3 | 0.7364347 | 20.03941 | 161628.727 | 96.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3070251 | 8.35458 | 67384.220 | 95.27 | | ^1B2 | 2 | 0.6645883 | 18.08437 | 145860.276 | 92.58 | | ^1B2 | 3 | 0.7464569 | 20.31213 | 163828.361 | 94.63 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2462867 | 6.70180 | 54053.690 | 99.50 | | ^3B2 | 2 | 0.5701431 | 15.51438 | 125131.939 | 99.49 | | ^3B2 | 3 | 0.7364347 | 20.03941 | 161628.727 | 96.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6947456 | 18.90499 | 152479.034 | 11.26 | | ^1A2 | 2 | 0.8858927 | 24.10637 | 194430.970 | 76.96 | | ^1A2 | 3 | 0.9132778 | 24.85155 | 200441.301 | 15.71 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6852929 | 18.64777 | 150404.409 | 4.95 | | ^3A2 | 2 | 0.8233127 | 22.40348 | 180696.256 | 99.50 | | ^3A2 | 3 | 0.9186962 | 24.99900 | 201630.513 | 60.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.6739872807 2 ^1A1 -121.4770250329 3 ^1A1 -121.2647480758 1 ^3A1 -121.6954497004 2 ^3A1 -121.5767750264 3 ^3A1 -121.2740885832 1 ^1B1 -121.6975391924 2 ^1B1 -121.3399759711 3 ^1B1 -121.2581073483 1 ^3B1 -121.7582775585 2 ^3B1 -121.4344212211 3 ^3B1 -121.2681296209 1 ^1B2 -121.6975391924 2 ^1B2 -121.3399759711 3 ^1B2 -121.2581073483 1 ^3B2 -121.7582775585 2 ^3B2 -121.4344212211 3 ^3B2 -121.2681296209 1 ^1A2 -121.3098186890 2 ^1A2 -121.1186716015 3 ^1A2 -121.0912865193 1 ^3A2 -121.3192713755 2 ^3A2 -121.1812515629 3 ^3A2 -121.0858680686 Total SCF energy: -121.7746574869 Total RSTAR energy: -122.0045642932 Total CC3 energy: -122.0079766548 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3305108 | 8.99366 | 72538.725 | 96.02 | | ^1A1 | 2 | 0.5263108 | 14.32165 | 115511.866 | 96.45 | | ^1A1 | 3 | 0.7050179 | 19.18451 | 154733.548 | 5.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3092967 | 8.41639 | 67882.770 | 99.22 | | ^3A1 | 2 | 0.4285990 | 11.66277 | 94066.602 | 99.63 | | ^3A1 | 3 | 0.7341622 | 19.97757 | 161129.975 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3069007 | 8.35119 | 67356.913 | 94.89 | | ^1B1 | 2 | 0.6619342 | 18.01215 | 145277.757 | 90.77 | | ^1B1 | 3 | 0.7451336 | 20.27612 | 163537.924 | 66.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2468200 | 6.71631 | 54170.724 | 99.46 | | ^3B1 | 2 | 0.5692710 | 15.49065 | 124940.538 | 99.42 | | ^3B1 | 3 | 0.7192698 | 19.57233 | 157861.466 | 41.70 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3069007 | 8.35119 | 67356.913 | 94.89 | | ^1B2 | 2 | 0.6619342 | 18.01215 | 145277.757 | 90.77 | | ^1B2 | 3 | 0.7451336 | 20.27612 | 163537.924 | 66.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2468200 | 6.71631 | 54170.724 | 99.46 | | ^3B2 | 2 | 0.5692710 | 15.49065 | 124940.538 | 99.42 | | ^3B2 | 3 | 0.7192698 | 19.57233 | 157861.466 | 41.70 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6629397 | 18.03951 | 145498.439 | 8.10 | | ^1A2 | 2 | 0.8776847 | 23.88301 | 192629.516 | 73.33 | | ^1A2 | 3 | 0.8915909 | 24.26142 | 195681.571 | 8.22 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6501979 | 17.69278 | 142701.939 | 3.72 | | ^3A2 | 2 | 0.8227375 | 22.38783 | 180570.009 | 99.42 | | ^3A2 | 3 | 0.8998722 | 24.48677 | 197499.124 | 38.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.6774658998 2 ^1A1 -121.4816658623 3 ^1A1 -121.3029587266 1 ^3A1 -121.6986799938 2 ^3A1 -121.5793776760 3 ^3A1 -121.2738144614 1 ^1B1 -121.7010759769 2 ^1B1 -121.3460424828 3 ^1B1 -121.2628430413 1 ^3B1 -121.7611566734 2 ^3B1 -121.4387056713 3 ^3B1 -121.2887068868 1 ^1B2 -121.7010759769 2 ^1B2 -121.3460424828 3 ^1B2 -121.2628430413 1 ^3B2 -121.7611566734 2 ^3B2 -121.4387056713 3 ^3B2 -121.2887068868 1 ^1A2 -121.3450369831 2 ^1A2 -121.1302919940 3 ^1A2 -121.1163858047 1 ^3A2 -121.3577787722 2 ^3A2 -121.1852391508 3 ^3A2 -121.1081044250 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 748.774 108.075 Date and time (Linux) : Wed Oct 9 15:37:56 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 minutes 29 seconds Total wall time used in DALTON: 1 minute 48 seconds Date and time (Linux) : Wed Oct 9 15:37:56 2019 Host name : nazare065.cluster