************************************************************************ *************** 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 15:31:36 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.900 ******************************************************************* *********** 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 0.69707688 Isotope 1 5 : 0.00000000 0.00000000 -1.20292312 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2029231190 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6970768810 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.046179 0.000000 1.000000 0.000000 IC 7.046179 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 71723.84 MHz ( 2.392450 cm-1) @ Nuclear repulsion energy : 23.684210526316 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 0.25907633 0.65850632 2.19654064 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: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.386959 -7.730130 -1.783515 -0.784884 -0.366234 -0.133378 Huckel EWMO eigenvalues for symmetry : 2 -0.797607 -0.242293 Huckel EWMO eigenvalues for symmetry : 3 -0.797607 -0.242293 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:31:36 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -123.687417128 2.31D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.996704 @ MULPOP B 0.07; F -0.07; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.962951248 6.15D-01 -2.76D-01 5 1 1 0 Virial theorem: -V/T = 1.983579 @ MULPOP B -0.18; F 0.18; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.980954024 1.90D-01 -1.80D-02 5 1 1 0 Virial theorem: -V/T = 1.991735 @ MULPOP B -0.29; F 0.29; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -123.983249418 5.62D-02 -2.30D-03 5 1 1 0 Virial theorem: -V/T = 1.989309 @ MULPOP B -0.27; F 0.27; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -123.983468679 8.56D-03 -2.19D-04 5 1 1 0 Virial theorem: -V/T = 1.989857 @ MULPOP B -0.29; F 0.29; ----------------------------------------------------------------------------- @ 6 -123.983479231 1.13D-03 -1.06D-05 5 1 1 0 Virial theorem: -V/T = 1.989804 @ MULPOP B -0.29; F 0.29; ----------------------------------------------------------------------------- @ 7 -123.983479407 1.76D-04 -1.76D-07 5 1 1 0 Virial theorem: -V/T = 1.989814 @ MULPOP B -0.29; F 0.29; ----------------------------------------------------------------------------- @ 8 -123.983479410 2.39D-05 -3.44D-09 5 1 1 0 Virial theorem: -V/T = 1.989812 @ MULPOP B -0.29; F 0.29; ----------------------------------------------------------------------------- @ 9 -123.983479410 2.45D-06 -7.67D-11 5 1 1 0 Virial theorem: -V/T = 1.989812 @ MULPOP B -0.29; F 0.29; ----------------------------------------------------------------------------- @ 10 -123.983479410 3.14D-07 -7.96D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.983479410159 3.14D-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 -26.43474744 -7.66871287 -1.85766234 -0.96271392 -0.37159037 0.24291350 0.46306553 0.87148431 0.88483058 1.35614272 1.74648413 2.05580902 2.45773814 3.86647219 4.88446670 7.98773067 2 B1 -0.85698859 0.15269370 0.50956527 1.14945236 1.45853574 4.17422934 3 B2 -0.85698859 0.15269370 0.50956527 1.14945236 1.45853574 4.17422934 4 A2 0.88483058 3.86647219 E(LUMO) : 0.15269370 au (symmetry 2) - E(HOMO) : -0.37159037 au (symmetry 1) ------------------------------------------ gap : 0.52428408 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: -123.983479410159 @ Nuclear repulsion: 23.684210526316 @ Electronic energy: -147.667689936475 @ Final gradient norm: 0.000000314004 Date and time (Linux) : Wed Oct 9 15:31:36 2019 Host name : nazare076.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0001 1.0052 -0.0265 -0.0040 -0.0380 -0.0917 0.4312 2 B :s 0.0002 0.0285 0.3853 -0.5140 0.6021 -0.2997 1.9689 3 B :s 0.0001 -0.0120 -0.2014 0.2925 0.2974 1.1317 -3.0193 4 B :pz -0.0002 0.0204 0.3540 -0.4700 -0.5879 0.1391 -0.9250 5 B :pz 0.0004 -0.0100 -0.1751 0.2617 0.1442 1.1229 0.9334 6 B :dxx 0.0001 -0.0026 -0.0188 0.0212 0.0144 -0.0451 0.2070 7 B :dyy 0.0001 -0.0026 -0.0188 0.0212 0.0144 -0.0451 0.2070 8 B :dzz -0.0001 0.0017 0.0428 -0.0495 -0.0351 0.0082 0.1723 9 F :s 1.0008 0.0000 0.0053 -0.0099 -0.0077 0.0311 -0.0350 10 F :s 0.0056 0.0108 0.9557 0.2392 -0.1466 -0.1878 -0.0880 11 F :s -0.0025 -0.0225 -0.2801 0.3534 0.0573 -0.8159 0.3294 12 F :pz -0.0017 -0.0090 -0.2065 0.9381 0.1345 -0.0426 0.1227 13 F :pz 0.0012 0.0105 0.1193 -0.1792 -0.0529 -0.0054 -0.2222 14 F :dxx -0.0008 -0.0000 0.0011 0.0016 0.0025 0.0170 -0.0108 15 F :dyy -0.0008 -0.0000 0.0011 0.0016 0.0025 0.0170 -0.0108 16 F :dzz -0.0006 0.0018 0.0183 -0.0209 -0.0064 0.0064 -0.0020 Orbital 8 9 10 11 12 13 14 1 B :s -0.1516 -0.0000 0.9845 -0.3733 -0.3173 -1.2504 -0.0000 2 B :s -0.5724 -0.0000 4.5252 0.0747 -2.1001 -3.6621 -0.0000 3 B :s -0.2894 0.0000 -2.4901 1.6515 0.7611 2.5385 0.0000 4 B :pz 0.2518 -0.0000 1.2406 -1.2172 -1.9425 -2.7617 -0.0000 5 B :pz -0.6406 0.0000 -1.0397 0.8223 0.8229 0.8885 0.0000 6 B :dxx 0.3835 0.4973 -0.2719 -0.5099 0.4426 -0.1986 0.0858 7 B :dyy 0.3835 -0.4973 -0.2719 -0.5099 0.4426 -0.1986 -0.0858 8 B :dzz -0.4960 0.0000 -0.4875 -0.8825 -0.5235 -0.7281 -0.0000 9 F :s -0.0491 -0.0000 -0.0474 0.3253 0.2390 -0.6228 0.0000 10 F :s -0.2771 -0.0000 -0.4502 1.4229 1.1274 -2.2853 0.0000 11 F :s 1.2281 0.0000 -0.0732 -0.8045 0.4431 5.9060 0.0000 12 F :pz 0.5092 0.0000 -0.4529 0.3742 -1.2474 -0.2557 -0.0000 13 F :pz -0.5332 -0.0000 1.8240 -0.9862 0.8018 -1.4005 -0.0000 14 F :dxx -0.0081 0.0178 -0.0368 0.0720 0.0566 -0.0386 -0.5043 15 F :dyy -0.0081 -0.0178 -0.0368 0.0720 0.0566 -0.0386 0.5043 16 F :dzz -0.0101 0.0000 0.0135 0.0796 0.0253 -0.2644 0.0000 Orbital 15 1 B :s -1.4592 2 B :s -5.1998 3 B :s 2.9047 4 B :pz -2.9658 5 B :pz 1.4279 6 B :dxx 0.1872 7 B :dyy 0.1872 8 B :dzz -0.2522 9 F :s -0.3735 10 F :s -1.3653 11 F :s 4.0576 12 F :pz -0.2100 13 F :pz -1.5638 14 F :dxx -0.3259 15 F :dyy -0.3259 16 F :dzz 0.6503 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.3014 -0.4531 1.7752 0.5573 -0.4135 0.6911 2 B :px 0.1251 -0.6947 -1.6621 -0.0440 -0.1942 -0.2864 3 B :dxz -0.0618 -0.0164 -0.0693 1.3686 -0.3454 0.4900 4 F :px -0.9288 0.3418 -0.2012 -0.3234 -1.3036 0.1166 5 F :px 0.0607 0.1835 -0.0615 -0.7520 2.1043 -0.6321 6 F :dxz 0.0294 0.0032 -0.0372 -0.0349 0.0514 1.0610 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.3014 -0.4531 1.7752 0.5573 -0.4135 0.6911 2 B :py 0.1251 -0.6947 -1.6621 -0.0440 -0.1942 -0.2864 3 B :dyz -0.0618 -0.0164 -0.0693 1.3686 -0.3454 0.4900 4 F :py -0.9288 0.3418 -0.2012 -0.3234 -1.3036 0.1166 5 F :py 0.0607 0.1835 -0.0615 -0.7520 2.1043 -0.6321 6 F :dyz 0.0294 0.0032 -0.0372 -0.0349 0.0514 1.0610 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9946 -0.1717 2 F :dxy -0.0356 1.0086 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 15:31:36 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -124.2331113143824837 Iter. 1: Coupled cluster CC2 energy : -124.2329312447229768 Iter. 2: Coupled cluster CC2 energy : -124.2352452537271432 Iter. 3: Coupled cluster CC2 energy : -124.2357749710459700 Iter. 4: Coupled cluster CC2 energy : -124.2357531148159921 Iter. 5: Coupled cluster CC2 energy : -124.2357502412284163 Iter. 6: Coupled cluster CC2 energy : -124.2357511656366853 Iter. 7: Coupled cluster CC2 energy : -124.2357511226397975 Iter. 8: Coupled cluster CC2 energy : -124.2357510456707104 Iter. 9: Coupled cluster CC2 energy : -124.2357510472332507 CC2 energy converged to within 0.10D-07 is -124.235751047233 Final 2-norm of the CC vector function: 3.80867919D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9834794102 Total MP2 energy: -124.2331113144 Total CC2 energy: -124.2357510472 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3767846153 10.2528309309 2 0.5871461598 15.9770597420 3 0.6128691599 16.6770181796 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.858966431950037 @@ 1 2 -123.648604887422891 @@ 1 3 -123.622881887363619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7096 % Double Excitation Contribution : 2.2904 % ||T1||/||T2|| : 6.5314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.984914 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.046008 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.096691 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.037978 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.037978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8831 % Double Excitation Contribution : 2.1169 % ||T1||/||T2|| : 6.7999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.967739 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.050429 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.068386 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.068387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197872 Printed all double excitations greater than 0.029099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3834 % Double Excitation Contribution : 3.6166 % ||T1||/||T2|| : 5.1624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.670368 | | 3 3 | 1 1 | 61 | | 0.670363 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.063754 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | -0.040837 | | 3 2 3 2 | 4 1 1 1 | 64 56 | 2072 | -0.038579 | | 3 2 3 2 | 1 4 1 1 | 61 59 | 1889 | 0.038580 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.063751 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | 0.040837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.196350 Printed all double excitations greater than 0.038034 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3408043535 9.2737582031 2 0.4740827171 12.9004469617 3 0.5705220426 15.5246945009 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.894946693748423 @@ 1 2 -123.761668330154421 @@ 1 3 -123.665229004651664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5304 % Double Excitation Contribution (+/-): 0.1060 % / 0.3636 % ||T1||/||T2|| : 14.5587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.987159 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.033040 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.020608 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.017813 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.017813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.013705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8178 % Double Excitation Contribution (+/-): 0.0311 % / 0.1510 % ||T1||/||T2|| : 23.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.990852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.010007 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.009588 | | 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | 0.009040 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.015894 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.015893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199818 Printed all double excitations greater than 0.008536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8921 % Double Excitation Contribution (+/-): 0.5254 % / 0.5825 % ||T1||/||T2|| : 9.4479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.665557 | | 2 2 | 2 1 | 57 | | -0.202735 | | 3 3 | 1 1 | 61 | | 0.665573 | | 3 3 | 2 1 | 62 | | -0.202740 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.044474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021051 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2811719167 7.6510770539 2 0.5355379191 14.5727280745 3 0.6900284859 18.7766302450 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.954579130548879 @@ 2 2 -123.700213128175889 @@ 2 3 -123.545722561356243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6386 % Double Excitation Contribution : 2.3614 % ||T1||/||T2|| : 6.4303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.974633 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051133 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.061468 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054223 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.042078 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.043898 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.031433 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.042078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197625 Printed all double excitations greater than 0.030734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5730 % Double Excitation Contribution : 2.4270 % ||T1||/||T2|| : 6.3406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.974674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.120479 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031942 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.037464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1039 % Double Excitation Contribution : 4.8961 % ||T1||/||T2|| : 4.4073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.941545 | | 2 1 | 2 4 | 17 | | 0.223293 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.052012 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.096499 | | 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.048968 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.084109 | | 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.048975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195042 Printed all double excitations greater than 0.044254 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1696562619 4.6165817261 2 0.4981171270 13.5544565245 3 0.6689442866 18.2028999971 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.066094785337498 @@ 2 2 -123.737633920229868 @@ 2 3 -123.566806760656874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7356 % Double Excitation Contribution (+/-): 0.0517 % / 0.2126 % ||T1||/||T2|| : 19.4231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.950675 | | 2 1 | 2 5 | 22 | | -0.300816 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010379 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.020736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199735 Printed all double excitations greater than 0.010283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7398 % Double Excitation Contribution (+/-): 0.0460 % / 0.2142 % ||T1||/||T2|| : 19.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.295507 | | 2 1 | 2 5 | 22 | | 0.953164 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013523 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.010680 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015013 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.017821 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.013172 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017175 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.010214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199740 Printed all double excitations greater than 0.010202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3551 % Double Excitation Contribution (+/-): 0.5430 % / 1.1019 % ||T1||/||T2|| : 7.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.946227 | | 2 1 | 2 4 | 17 | | 0.276738 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.038402 | | 2 1 1 1 | 3 6 2 3 | 8 28 | (+) 1034 | -0.027241 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.035969 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.041439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025650 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2811719167 7.6510770539 2 0.5355379191 14.5727280745 3 0.6900284859 18.7766302450 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.954579130548879 @@ 3 2 -123.700213128175903 @@ 3 3 -123.545722561356243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6386 % Double Excitation Contribution : 2.3614 % ||T1||/||T2|| : 6.4303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.974633 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051133 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.061468 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054223 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.042078 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.043898 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.031433 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.042078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197625 Printed all double excitations greater than 0.030734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5730 % Double Excitation Contribution : 2.4270 % ||T1||/||T2|| : 6.3406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.974674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.120479 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031942 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.037464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1039 % Double Excitation Contribution : 4.8961 % ||T1||/||T2|| : 4.4073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.941545 | | 3 1 | 2 4 | 17 | | 0.223293 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.052012 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.084109 | | 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.048975 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.096499 | | 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.048968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195042 Printed all double excitations greater than 0.044254 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1696562619 4.6165817261 2 0.4981171270 13.5544565245 3 0.6689442866 18.2028999971 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.066094785337484 @@ 3 2 -123.737633920229882 @@ 3 3 -123.566806760656874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7356 % Double Excitation Contribution (+/-): 0.0517 % / 0.2126 % ||T1||/||T2|| : 19.4231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.950675 | | 3 1 | 2 5 | 22 | | -0.300816 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010379 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.020736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199735 Printed all double excitations greater than 0.010283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7398 % Double Excitation Contribution (+/-): 0.0460 % / 0.2142 % ||T1||/||T2|| : 19.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.295507 | | 3 1 | 2 5 | 22 | | 0.953164 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013523 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.010680 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015013 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.017821 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.013172 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.010214 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.017175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199740 Printed all double excitations greater than 0.010202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3551 % Double Excitation Contribution (+/-): 0.5430 % / 1.1019 % ||T1||/||T2|| : 7.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.946227 | | 3 1 | 2 4 | 17 | | 0.276738 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.041439 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.038402 | | 3 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | -0.027241 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.035969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025650 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6110688097 16.6280281602 2 0.6128699306 16.6770391525 3 0.8798941572 23.9431379759 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.624682237506946 @@ 4 2 -123.622881116624612 @@ 4 3 -123.355856890025663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0167 % Double Excitation Contribution : 3.9833 % ||T1||/||T2|| : 4.9097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.667505 | | 3 2 | 1 1 | 11 | | -0.667505 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.057680 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.057680 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.057680 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.057680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195976 Printed all double excitations greater than 0.039916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3698 % Double Excitation Contribution : 4.6302 % ||T1||/||T2|| : 4.5385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.666831 | | 3 2 | 1 1 | 11 | | 0.666831 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.051862 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.066613 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.060224 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.060224 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.066613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.195315 Printed all double excitations greater than 0.043036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6730 % Double Excitation Contribution : 19.3270 % ||T1||/||T2|| : 2.0431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.894745 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.413362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.179636 Printed all double excitations greater than 0.087925 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5916414061 16.0993816146 2 0.6091551572 16.5759550249 3 0.8617123653 23.4483862493 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.644109641180066 @@ 4 2 -123.626595890074185 @@ 4 3 -123.374038681981162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7785 % Double Excitation Contribution (+/-): 0.3268 % / 0.8947 % ||T1||/||T2|| : 8.9927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.670570 | | 3 2 | 1 1 | 11 | | 0.670570 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.027260 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.024067 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.024067 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.027260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5459 % Double Excitation Contribution (+/-): 0.3542 % / 1.1000 % ||T1||/||T2|| : 8.2323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.676125 | | 3 2 | 1 1 | 11 | | 0.676125 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.024277 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.032407 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.025923 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.025923 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.032407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7599 % Double Excitation Contribution (+/-): 0.0353 % / 0.2048 % ||T1||/||T2|| : 20.3853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.990000 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | -0.014153 | | 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | 0.014153 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.013680 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.016816 | | 4 1 1 1 | 1 7 4 3 | 7 29 | (-) 2011 | -0.014344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199760 Printed all double excitations greater than 0.009799 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.2357510472332507 Iter. 1: Coupled cluster CCSD energy : -124.2406610853243478 Iter. 2: Coupled cluster CCSD energy : -124.2473769307459150 Iter. 3: Coupled cluster CCSD energy : -124.2473291345192763 Iter. 4: Coupled cluster CCSD energy : -124.2472634279713475 Iter. 5: Coupled cluster CCSD energy : -124.2472626152993911 Iter. 6: Coupled cluster CCSD energy : -124.2472495273879503 Iter. 7: Coupled cluster CCSD energy : -124.2472490211346781 Iter. 8: Coupled cluster CCSD energy : -124.2472490068251574 Iter. 9: Coupled cluster CCSD energy : -124.2472490090854222 CCSD energy converged to within 0.10D-07 is -124.247249009085 Final 2-norm of the CC vector function: 1.33594524D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9834794102 Total RSTAR energy: -124.2357510472 Total CCSD energy: -124.2472490091 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3774768983 10.2716689103 2 0.5291211356 14.3981185142 3 0.5701242391 15.5138697164 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.869772110775685 @@ 1 2 -123.718127873491795 @@ 1 3 -123.677124770029494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7078 % Double Excitation Contribution : 4.2922 % ||T1||/||T2|| : 4.7221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.974871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.056530 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.134094 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058668 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.052100 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.052100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7635 % Double Excitation Contribution : 77.2365 % ||T1||/||T2|| : 0.5429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | -0.260384 | | 2 2 | 1 1 | 56 | | 0.271339 | | 3 3 | 1 1 | 61 | | -0.271339 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.493529 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.361230 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.493529 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.361230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.095422 Printed all double excitations greater than 0.175769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.8102 % Double Excitation Contribution : 29.1898 % ||T1||/||T2|| : 1.5575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.797564 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.226602 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.283766 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.226602 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.283766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.168298 Printed all double excitations greater than 0.108055 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3443348936 9.3698290878 2 0.4799129170 13.0590947712 3 0.5688099300 15.4781055470 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.902914115441860 @@ 1 2 -123.767336092107726 @@ 1 3 -123.678439079109367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1323 % Double Excitation Contribution (+/-): 0.1262 % / 0.7415 % ||T1||/||T2|| : 10.6888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.985739 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047593 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032329 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.018727 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.025289 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.018727 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.025289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4073 % Double Excitation Contribution (+/-): 0.0364 % / 0.5562 % ||T1||/||T2|| : 12.9510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.988757 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.018920 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.016348 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.041253 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.041253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6292 % Double Excitation Contribution (+/-): 0.5364 % / 0.8344 % ||T1||/||T2|| : 8.4824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.661118 | | 2 2 | 2 1 | 57 | | -0.210963 | | 3 3 | 1 1 | 61 | | 0.661129 | | 3 3 | 2 1 | 62 | | -0.210966 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.038198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023416 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2802254647 7.6253227846 2 0.5257861755 14.3073696352 3 0.6976753632 18.9847123629 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.967023544414005 @@ 2 2 -123.721462833535924 @@ 2 3 -123.549573645849009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3968 % Double Excitation Contribution : 4.6032 % ||T1||/||T2|| : 4.5524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.963317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.078536 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.087085 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.087363 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.056844 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.057140 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.044728 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.056844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8452 % Double Excitation Contribution : 9.1548 % ||T1||/||T2|| : 3.1501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.941773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.254095 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.075226 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.072685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.190626 Printed all double excitations greater than 0.060514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8908 % Double Excitation Contribution : 15.1092 % ||T1||/||T2|| : 2.3703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.228089 | | 2 1 | 1 4 | 16 | | -0.859027 | | 2 1 | 2 4 | 17 | | 0.226196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077975 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.272053 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.156580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.184272 Printed all double excitations greater than 0.077741 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1757527302 4.7824750663 2 0.5015457712 13.6477546795 3 0.6765169385 18.4089623382 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.071496278924940 @@ 2 2 -123.745703237867033 @@ 2 3 -123.570732070579510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5334 % Double Excitation Contribution (+/-): 0.0542 % / 0.4124 % ||T1||/||T2|| : 14.6047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.950166 | | 2 1 | 2 5 | 22 | | -0.299198 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018857 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030633 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199533 Printed all double excitations greater than 0.013662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2962 % Double Excitation Contribution (+/-): 0.0701 % / 0.6337 % ||T1||/||T2|| : 11.8780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.290789 | | 2 1 | 2 5 | 22 | | 0.952476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023984 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.017300 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033990 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.030412 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.025686 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.030428 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0145 % Double Excitation Contribution (+/-): 0.4670 % / 1.5185 % ||T1||/||T2|| : 7.0260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.932390 | | 2 1 | 2 4 | 17 | | 0.293744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.031608 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034753 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.030610 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.044327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028182 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2802254647 7.6253227846 2 0.5257861755 14.3073696352 3 0.6976753632 18.9847123629 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.967023544414005 @@ 3 2 -123.721462833535924 @@ 3 3 -123.549573645848994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3968 % Double Excitation Contribution : 4.6032 % ||T1||/||T2|| : 4.5524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.963317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.078536 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.087085 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.087363 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.056844 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.057140 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.044728 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.056844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8452 % Double Excitation Contribution : 9.1548 % ||T1||/||T2|| : 3.1501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.941773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.254095 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.075226 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.072685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.190626 Printed all double excitations greater than 0.060514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8908 % Double Excitation Contribution : 15.1092 % ||T1||/||T2|| : 2.3703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.228089 | | 3 1 | 1 4 | 16 | | -0.859027 | | 3 1 | 2 4 | 17 | | 0.226196 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077975 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.272053 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.156580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.184272 Printed all double excitations greater than 0.077741 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1757527302 4.7824750663 2 0.5015457712 13.6477546795 3 0.6765169385 18.4089623382 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.071496278924940 @@ 3 2 -123.745703237867048 @@ 3 3 -123.570732070579510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5334 % Double Excitation Contribution (+/-): 0.0542 % / 0.4124 % ||T1||/||T2|| : 14.6047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.950166 | | 3 1 | 2 5 | 22 | | -0.299198 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018857 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030633 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199533 Printed all double excitations greater than 0.013662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2962 % Double Excitation Contribution (+/-): 0.0701 % / 0.6337 % ||T1||/||T2|| : 11.8780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.290789 | | 3 1 | 2 5 | 22 | | 0.952476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023984 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.017300 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033990 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.030412 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.025686 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017209 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.030428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0145 % Double Excitation Contribution (+/-): 0.4670 % / 1.5185 % ||T1||/||T2|| : 7.0260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.932390 | | 3 1 | 2 4 | 17 | | 0.293744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034753 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.031608 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.030610 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.044327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028182 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5291211987 14.3981202327 2 0.6112694130 16.6334868540 3 0.6265000510 17.0479335941 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.718127810339752 @@ 4 2 -123.635979596046852 @@ 4 3 -123.620748958130719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2866 % Double Excitation Contribution : 84.7134 % ||T1||/||T2|| : 0.4248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.222358 | | 3 2 | 1 1 | 11 | | -0.222358 | | 4 1 | 1 5 | 9 | | -0.213375 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.808881 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.296019 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.296019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.078196 Printed all double excitations greater than 0.184080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8479 % Double Excitation Contribution : 5.1521 % ||T1||/||T2|| : 4.2906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.660333 | | 3 2 | 1 1 | 11 | | -0.660333 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.055033 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.055033 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.055033 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.055033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.194780 Printed all double excitations greater than 0.045396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5404 % Double Excitation Contribution : 17.4596 % ||T1||/||T2|| : 2.1743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.612835 | | 3 2 | 1 1 | 11 | | 0.612835 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.320659 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.108030 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.108030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.181703 Printed all double excitations greater than 0.083569 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5162469995 14.0477954500 2 0.5912703560 16.0892848288 3 0.6216911859 16.9170777187 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.731002009608943 @@ 4 2 -123.655978653094877 @@ 4 3 -123.625557823213740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2841 % Double Excitation Contribution (+/-): 0.5249 % / 70.1910 % ||T1||/||T2|| : 0.6435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.367374 | | 3 2 | 1 1 | 11 | | -0.367374 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.735914 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.268731 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.268731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.108230 Printed all double excitations greater than 0.168185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5001 % Double Excitation Contribution (+/-): 0.3298 % / 1.1701 % ||T1||/||T2|| : 8.1038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.666722 | | 2 3 | 2 1 | 17 | | -0.201626 | | 3 2 | 1 1 | 11 | | 0.666722 | | 3 2 | 2 1 | 12 | | -0.201626 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.026499 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.026499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1899 % Double Excitation Contribution (+/-): 0.3251 % / 4.4850 % ||T1||/||T2|| : 4.4485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.660397 | | 3 2 | 1 1 | 11 | | 0.660397 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.160404 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.053265 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.053265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043864 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.2472490090854222 Iter. 1: Coupled cluster CC3 energy : -124.2524683722848238 Iter. 2: Coupled cluster CC3 energy : -124.2523482311336807 Iter. 3: Coupled cluster CC3 energy : -124.2526444197073090 Iter. 4: Coupled cluster CC3 energy : -124.2526783932697185 Iter. 5: Coupled cluster CC3 energy : -124.2526761782428508 Iter. 6: Coupled cluster CC3 energy : -124.2526758740142157 Iter. 7: Coupled cluster CC3 energy : -124.2526759087439814 Iter. 8: Coupled cluster CC3 energy : -124.2526758910312168 Iter. 9: Coupled cluster CC3 energy : -124.2526758965287144 CC3 energy converged to within 0.10D-07 is -124.252675896529 Final 2-norm of the CC vector function: 2.14672326D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9834794102 Total RSTAR energy: -124.2472490091 Total CC3 energy: -124.2526758965 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.570124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3729662845 10.1489288656 2 0.5001820183 13.6106450745 3 0.5504954338 14.9797427545 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.879709612002529 @@ 1 2 -123.752493878241012 @@ 1 3 -123.702180462746853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0787 % Double Excitation Contribution : 4.9213 % ||T1||/||T2|| : 4.3954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.971955 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.062918 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138653 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058795 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.044689 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.058799 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.044689 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.058799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195017 Printed all double excitations greater than 0.044368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6705 % Double Excitation Contribution : 84.3295 % ||T1||/||T2|| : 0.4311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | -0.246683 | | 2 2 | 1 1 | 56 | | 0.209753 | | 3 3 | 1 1 | 61 | | -0.209753 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.522419 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.370882 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.522419 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.370882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.079172 Printed all double excitations greater than 0.183662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.4974 % Double Excitation Contribution : 74.5026 % ||T1||/||T2|| : 0.5850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.435425 | | 1 1 | 3 5 | 47 | | 0.117503 | | 2 2 | 1 1 | 56 | | -0.144567 | | 3 3 | 1 1 | 61 | | -0.144567 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.464187 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.376755 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.464187 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.376755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.100990 Printed all double excitations greater than 0.172630 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= 0.550495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373020 10.150398 2 0.500379 13.615997 3 0.550665 14.984352 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= 0.550665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373020 10.150388 2 0.500377 13.615958 3 0.550664 14.984322 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.702012165268414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0825 % Double Excitation Contribution : 4.9175 % ||T1||/||T2|| : 4.3972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.971973 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.062870 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138621 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058805 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.044653 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.058765 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.044653 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.058765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195020 Printed all double excitations greater than 0.044351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6855 % Double Excitation Contribution : 84.3145 % ||T1||/||T2|| : 0.4313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | -0.246810 | | 2 2 | 1 1 | 56 | | 0.209849 | | 3 3 | 1 1 | 61 | | -0.209849 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.522318 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.370928 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.522318 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.370928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.079210 Printed all double excitations greater than 0.183646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7280 % Double Excitation Contribution : 74.2720 % ||T1||/||T2|| : 0.5886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.437797 | | 1 1 | 3 5 | 47 | | 0.117407 | | 2 2 | 1 1 | 56 | | -0.144894 | | 3 3 | 1 1 | 61 | | -0.144894 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.463122 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.376535 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.463122 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.376535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.101445 Printed all double excitations greater than 0.172362 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= 0.500377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373154 10.154045 2 0.500879 13.629617 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= 0.500879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373153 10.154014 2 0.500875 13.629506 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.751800749097683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0940 % Double Excitation Contribution : 4.9060 % ||T1||/||T2|| : 4.4026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.972029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.062743 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138538 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058809 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.044527 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.058644 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.044527 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.058644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195032 Printed all double excitations greater than 0.044299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7514 % Double Excitation Contribution : 84.2486 % ||T1||/||T2|| : 0.4324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | -0.247147 | | 2 2 | 1 1 | 56 | | 0.210389 | | 3 3 | 1 1 | 61 | | -0.210389 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.521953 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.371013 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.521953 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.371013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.079376 Printed all double excitations greater than 0.183574 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373471 10.162654 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373470 10.162636 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.879205867021241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1201 % Double Excitation Contribution : 4.8799 % ||T1||/||T2|| : 4.4150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.972153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.062478 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138368 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058823 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.044232 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.058369 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.044232 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.058369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044181 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.568810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3397940899 9.2462675334 2 0.4797740243 13.0553153090 3 0.5710236281 15.5383433363 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.912881806597909 @@ 1 2 -123.772901872234442 @@ 1 3 -123.681652268461761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9963 % Double Excitation Contribution (+/-): 0.1505 % / 0.8533 % ||T1||/||T2|| : 9.9313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.985216 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048875 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032881 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.021952 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028442 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.021952 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3276 % Double Excitation Contribution (+/-): 0.0428 % / 0.6297 % ||T1||/||T2|| : 12.1537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.988633 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020515 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.016544 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.043584 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.043584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2198 % Double Excitation Contribution (+/-): 0.7578 % / 1.0224 % ||T1||/||T2|| : 7.4280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.659176 | | 2 2 | 2 1 | 57 | | -0.212360 | | 3 3 | 1 1 | 61 | | 0.659184 | | 3 3 | 2 1 | 62 | | -0.212362 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027308 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027308 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.049231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026684 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= 0.571024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339790 9.246144 2 0.479773 13.055298 3 0.571029 15.538480 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.681647259511735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9963 % Double Excitation Contribution (+/-): 0.1505 % / 0.8533 % ||T1||/||T2|| : 9.9313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.985216 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048875 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032881 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.021952 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028442 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.021952 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3276 % Double Excitation Contribution (+/-): 0.0428 % / 0.6297 % ||T1||/||T2|| : 12.1537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.988633 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020515 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.016544 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.043584 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.043584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2198 % Double Excitation Contribution (+/-): 0.7578 % / 1.0224 % ||T1||/||T2|| : 7.4280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.659177 | | 2 2 | 2 1 | 57 | | -0.212360 | | 3 3 | 1 1 | 61 | | 0.659184 | | 3 3 | 2 1 | 62 | | -0.212363 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027308 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027308 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.049231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026684 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= 0.479773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340030 9.252679 2 0.479816 13.056444 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.772860389051232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0004 % Double Excitation Contribution (+/-): 0.1496 % / 0.8499 % ||T1||/||T2|| : 9.9519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.985233 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048832 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032873 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.021850 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028351 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.021850 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3288 % Double Excitation Contribution (+/-): 0.0426 % / 0.6286 % ||T1||/||T2|| : 12.1649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.988639 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020481 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.016542 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.043568 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.043568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016386 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340369 9.261923 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340369 9.261908 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.912307045244134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0065 % Double Excitation Contribution (+/-): 0.1485 % / 0.8449 % ||T1||/||T2|| : 9.9829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.985251 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048768 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032861 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.021698 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028216 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.021698 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019935 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.697675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2772803856 7.5451831069 2 0.5236188785 14.2483944814 3 0.6723590063 18.2958192476 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.975395510913543 @@ 2 2 -123.729057018065987 @@ 2 3 -123.580316890223855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9022 % Double Excitation Contribution : 5.0978 % ||T1||/||T2|| : 4.3146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.961433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086743 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090232 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089245 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.057232 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.056364 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.052908 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.057232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194835 Printed all double excitations greater than 0.045157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7703 % Double Excitation Contribution : 10.2297 % ||T1||/||T2|| : 2.9623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.936660 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.269572 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.080117 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.077036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.189494 Printed all double excitations greater than 0.063968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8525 % Double Excitation Contribution : 89.1475 % ||T1||/||T2|| : 0.3489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.278099 | | 2 1 | 1 4 | 16 | | 0.123649 | | 2 1 | 3 5 | 23 | | 0.081527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.819280 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.420552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.065886 Printed all double excitations greater than 0.188836 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= 0.672359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277335 7.546670 2 0.523655 14.249380 3 0.672720 18.305648 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= 0.672720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277334 7.546651 2 0.523655 14.249367 3 0.672715 18.305511 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.579960743229265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9062 % Double Excitation Contribution : 5.0938 % ||T1||/||T2|| : 4.3164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.961448 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086669 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090199 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089234 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.057227 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.056360 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.052863 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.057227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194840 Printed all double excitations greater than 0.045139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7765 % Double Excitation Contribution : 10.2235 % ||T1||/||T2|| : 2.9633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.936690 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.269488 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.080082 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.077029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.189501 Printed all double excitations greater than 0.063948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9640 % Double Excitation Contribution : 89.0360 % ||T1||/||T2|| : 0.3509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.279266 | | 2 1 | 1 4 | 16 | | 0.125343 | | 2 1 | 3 5 | 23 | | 0.081535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.818572 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.420632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.066224 Printed all double excitations greater than 0.188718 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= 0.523655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277636 7.554862 2 0.523854 14.254788 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= 0.523854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277636 7.554852 2 0.523854 14.254782 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.728822281682739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9318 % Double Excitation Contribution : 5.0682 % ||T1||/||T2|| : 4.3279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.961553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086225 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090095 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089191 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.057204 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.056362 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.052432 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.057204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194866 Printed all double excitations greater than 0.045025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8274 % Double Excitation Contribution : 10.1726 % ||T1||/||T2|| : 2.9716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.936937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.268757 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.079950 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.076864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.189555 Printed all double excitations greater than 0.063789 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278067 7.566593 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278067 7.566575 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.974609374920163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9680 % Double Excitation Contribution : 5.0320 % ||T1||/||T2|| : 4.3443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.961707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.085607 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.089937 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089119 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.057163 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.056349 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.051848 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.057163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194903 Printed all double excitations greater than 0.044864 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.676517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1745480873 4.7496950669 2 0.4994791963 13.5915203148 3 0.6570505421 17.8792547464 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.078127809219851 @@ 2 2 -123.753196700249987 @@ 2 3 -123.595625354431164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4712 % Double Excitation Contribution (+/-): 0.0619 % / 0.4669 % ||T1||/||T2|| : 13.7151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.951124 | | 2 1 | 2 5 | 22 | | -0.295400 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021274 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031618 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019757 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016405 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.015071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1806 % Double Excitation Contribution (+/-): 0.0880 % / 0.7315 % ||T1||/||T2|| : 11.0017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.286945 | | 2 1 | 2 5 | 22 | | 0.953121 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024562 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036721 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.030614 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026056 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.035306 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.020131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0950 % Double Excitation Contribution (+/-): 0.6313 % / 69.2737 % ||T1||/||T2|| : 0.6561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.539513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.731965 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.337373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.109718 Printed all double excitations greater than 0.167218 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= 0.657051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174570 4.750287 2 0.499500 13.592073 3 0.657317 17.886509 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= 0.657317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174570 4.750279 2 0.499499 13.592066 3 0.657314 17.886434 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.595361508310887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4712 % Double Excitation Contribution (+/-): 0.0619 % / 0.4669 % ||T1||/||T2|| : 13.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.951116 | | 2 1 | 2 5 | 22 | | -0.295425 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021268 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031618 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019753 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016406 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.015072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1807 % Double Excitation Contribution (+/-): 0.0880 % / 0.7314 % ||T1||/||T2|| : 11.0023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.286966 | | 2 1 | 2 5 | 22 | | 0.953115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024562 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036710 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.030616 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026055 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.035306 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.020131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.2524 % Double Excitation Contribution (+/-): 0.6288 % / 69.1189 % ||T1||/||T2|| : 0.6586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.540939 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.731024 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.337267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.110004 Printed all double excitations greater than 0.167030 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= 0.499499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174783 4.756091 2 0.499728 13.598299 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= 0.499728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174783 4.756085 2 0.499728 13.598294 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.752947782303067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4745 % Double Excitation Contribution (+/-): 0.0615 % / 0.4640 % ||T1||/||T2|| : 13.7589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.951056 | | 2 1 | 2 5 | 22 | | -0.295657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021167 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031567 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019737 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016251 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.014945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1872 % Double Excitation Contribution (+/-): 0.0868 % / 0.7261 % ||T1||/||T2|| : 11.0467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.287250 | | 2 1 | 2 5 | 22 | | 0.953061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024513 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036623 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.030599 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026049 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.035034 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.019956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018031 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175145 4.765929 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175144 4.765921 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.077531500586986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4798 % Double Excitation Contribution (+/-): 0.0608 % / 0.4594 % ||T1||/||T2|| : 13.8292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.950971 | | 2 1 | 2 5 | 22 | | -0.295988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021000 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031487 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019718 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016001 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.014720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014425 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.697675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2772803856 7.5451831069 2 0.5236188785 14.2483944814 3 0.6723590063 18.2958192476 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.975395510913543 @@ 3 2 -123.729057018065987 @@ 3 3 -123.580316890223855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9022 % Double Excitation Contribution : 5.0978 % ||T1||/||T2|| : 4.3146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.961433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086743 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090232 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089245 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.057232 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.056364 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.052908 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.057232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194835 Printed all double excitations greater than 0.045157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7703 % Double Excitation Contribution : 10.2297 % ||T1||/||T2|| : 2.9623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.936660 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.269572 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.080117 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.077036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.189494 Printed all double excitations greater than 0.063968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8525 % Double Excitation Contribution : 89.1475 % ||T1||/||T2|| : 0.3489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.278099 | | 3 1 | 1 4 | 16 | | 0.123649 | | 3 1 | 3 5 | 23 | | 0.081527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.819280 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.420552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.065886 Printed all double excitations greater than 0.188836 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= 0.672359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277335 7.546670 2 0.523655 14.249380 3 0.672720 18.305648 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= 0.672720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277334 7.546651 2 0.523655 14.249367 3 0.672715 18.305511 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.579960743229265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9062 % Double Excitation Contribution : 5.0938 % ||T1||/||T2|| : 4.3164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.961448 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086669 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090199 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089234 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.057227 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.056360 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.052863 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.057227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194840 Printed all double excitations greater than 0.045139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7765 % Double Excitation Contribution : 10.2235 % ||T1||/||T2|| : 2.9633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.936690 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.269488 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.080082 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.077029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.189501 Printed all double excitations greater than 0.063948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9640 % Double Excitation Contribution : 89.0360 % ||T1||/||T2|| : 0.3509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.279266 | | 3 1 | 1 4 | 16 | | 0.125343 | | 3 1 | 3 5 | 23 | | 0.081535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.818572 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.420632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.066224 Printed all double excitations greater than 0.188718 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= 0.523655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277636 7.554862 2 0.523854 14.254788 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= 0.523854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277636 7.554852 2 0.523854 14.254782 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.728822281682753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9318 % Double Excitation Contribution : 5.0682 % ||T1||/||T2|| : 4.3279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.961553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086225 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090095 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089191 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.057204 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.056362 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.052432 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.057204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194866 Printed all double excitations greater than 0.045025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8274 % Double Excitation Contribution : 10.1726 % ||T1||/||T2|| : 2.9716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.936937 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.268757 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.079950 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.076864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.189555 Printed all double excitations greater than 0.063789 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278067 7.566593 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278067 7.566575 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.974609374920163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9680 % Double Excitation Contribution : 5.0320 % ||T1||/||T2|| : 4.3443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.961707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.085607 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.089937 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089119 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.057163 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.056349 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.051848 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.057163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194903 Printed all double excitations greater than 0.044864 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.676517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1745480873 4.7496950669 2 0.4994791963 13.5915203148 3 0.6570505421 17.8792547464 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.078127809219851 @@ 3 2 -123.753196700250001 @@ 3 3 -123.595625354431164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4712 % Double Excitation Contribution (+/-): 0.0619 % / 0.4669 % ||T1||/||T2|| : 13.7151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.951124 | | 3 1 | 2 5 | 22 | | -0.295400 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021274 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031618 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019757 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016405 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.015071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1806 % Double Excitation Contribution (+/-): 0.0880 % / 0.7315 % ||T1||/||T2|| : 11.0017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.286945 | | 3 1 | 2 5 | 22 | | 0.953121 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024562 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036721 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.030614 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026056 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.020131 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.035306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0950 % Double Excitation Contribution (+/-): 0.6313 % / 69.2737 % ||T1||/||T2|| : 0.6561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.539513 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.731965 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.337373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.109718 Printed all double excitations greater than 0.167218 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= 0.657051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174570 4.750287 2 0.499500 13.592073 3 0.657317 17.886509 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= 0.657317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174570 4.750279 2 0.499499 13.592066 3 0.657314 17.886434 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.595361508310887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4712 % Double Excitation Contribution (+/-): 0.0619 % / 0.4669 % ||T1||/||T2|| : 13.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.951116 | | 3 1 | 2 5 | 22 | | -0.295425 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021268 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031618 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019753 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016406 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.015072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1807 % Double Excitation Contribution (+/-): 0.0880 % / 0.7314 % ||T1||/||T2|| : 11.0023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.286966 | | 3 1 | 2 5 | 22 | | 0.953115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024562 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036710 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.030616 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026055 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.020131 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.035306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.2524 % Double Excitation Contribution (+/-): 0.6288 % / 69.1189 % ||T1||/||T2|| : 0.6586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.540939 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.731024 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.337267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.110004 Printed all double excitations greater than 0.167030 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= 0.499499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174783 4.756091 2 0.499728 13.598299 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= 0.499728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174783 4.756085 2 0.499728 13.598294 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.752947782303082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4745 % Double Excitation Contribution (+/-): 0.0615 % / 0.4640 % ||T1||/||T2|| : 13.7589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.951056 | | 3 1 | 2 5 | 22 | | -0.295657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021167 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031567 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019737 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016251 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.014945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1872 % Double Excitation Contribution (+/-): 0.0868 % / 0.7261 % ||T1||/||T2|| : 11.0467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.287250 | | 3 1 | 2 5 | 22 | | 0.953061 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024513 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036623 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.030599 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026049 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.019956 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.035034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018031 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175145 4.765929 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175144 4.765921 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.077531500586986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4798 % Double Excitation Contribution (+/-): 0.0608 % / 0.4594 % ||T1||/||T2|| : 13.8292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.950971 | | 3 1 | 2 5 | 22 | | -0.295988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021000 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.031487 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019718 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016001 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.014720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014425 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.626500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4995896334 13.5945254611 2 0.6114633153 16.6387632026 3 0.6236800442 16.9711973059 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.753086263152071 @@ 4 2 -123.641212581241689 @@ 4 3 -123.628995852360674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0722 % Double Excitation Contribution : 89.9278 % ||T1||/||T2|| : 0.3347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.168074 | | 3 2 | 1 1 | 11 | | -0.168074 | | 4 1 | 1 5 | 9 | | -0.197927 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.840268 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.297946 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.297946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.063473 Printed all double excitations greater than 0.189661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2346 % Double Excitation Contribution : 6.7654 % ||T1||/||T2|| : 3.7123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.653686 | | 3 2 | 1 1 | 11 | | -0.653686 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.067894 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.052446 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.067894 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.067894 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.052446 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.067894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.193116 Printed all double excitations greater than 0.052021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5790 % Double Excitation Contribution : 13.4210 % ||T1||/||T2|| : 2.5399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.628987 | | 3 2 | 1 1 | 11 | | 0.628987 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.238503 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.074258 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.074258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.186096 Printed all double excitations greater than 0.073269 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= 0.623680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499620 13.595340 2 0.611464 16.638793 3 0.623682 16.971238 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.628994354085734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0740 % Double Excitation Contribution : 89.9260 % ||T1||/||T2|| : 0.3347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.168101 | | 3 2 | 1 1 | 11 | | -0.168101 | | 4 1 | 1 5 | 9 | | -0.197925 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.840259 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.297943 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.297943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.063479 Printed all double excitations greater than 0.189659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2346 % Double Excitation Contribution : 6.7654 % ||T1||/||T2|| : 3.7123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.653686 | | 3 2 | 1 1 | 11 | | -0.653686 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.067894 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.052446 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.067894 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.067894 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.052446 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.067894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.193116 Printed all double excitations greater than 0.052021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5761 % Double Excitation Contribution : 13.4239 % ||T1||/||T2|| : 2.5396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.628976 | | 3 2 | 1 1 | 11 | | 0.628976 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.238556 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.074277 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.074277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.186093 Printed all double excitations greater than 0.073277 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= 0.611464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499750 13.598900 2 0.611478 16.639173 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.641197525665504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0802 % Double Excitation Contribution : 89.9198 % ||T1||/||T2|| : 0.3348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.168149 | | 3 2 | 1 1 | 11 | | -0.168149 | | 4 1 | 1 5 | 9 | | -0.197995 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.840204 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.297971 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.297971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.063499 Printed all double excitations greater than 0.189652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2430 % Double Excitation Contribution : 6.7570 % ||T1||/||T2|| : 3.7148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.653719 | | 3 2 | 1 1 | 11 | | -0.653719 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.067819 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.052410 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.067819 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.067819 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.052410 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.067819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.193125 Printed all double excitations greater than 0.051989 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.499750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500885 13.629761 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.500885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500874 13.629463 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.751802336478818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1869 % Double Excitation Contribution : 89.8131 % ||T1||/||T2|| : 0.3368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.169233 | | 3 2 | 1 1 | 11 | | -0.169233 | | 4 1 | 1 5 | 9 | | -0.198681 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.839342 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.298298 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.298298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.063834 Printed all double excitations greater than 0.189540 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.621691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4841821257 13.1752658510 2 0.5926306189 16.1262994653 3 0.6191684560 16.8484307479 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.768493770791139 @@ 4 2 -123.660045277636385 @@ 4 3 -123.633507440493986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9306 % Double Excitation Contribution (+/-): 0.7279 % / 81.3415 % ||T1||/||T2|| : 0.4674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.287556 | | 3 2 | 1 1 | 11 | | -0.287556 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.797184 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.283532 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.283532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.084689 Printed all double excitations greater than 0.181184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0305 % Double Excitation Contribution (+/-): 0.4247 % / 1.5447 % ||T1||/||T2|| : 7.0552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.664182 | | 2 3 | 2 1 | 17 | | -0.203359 | | 3 2 | 1 1 | 11 | | 0.664182 | | 3 2 | 2 1 | 12 | | -0.203359 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.032949 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.032949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1893 % Double Excitation Contribution (+/-): 0.4289 % / 3.3818 % ||T1||/||T2|| : 5.0241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.662906 | | 3 2 | 1 1 | 11 | | 0.662906 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.115258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.196152 Printed all double excitations greater than 0.039042 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= 0.619168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484210 13.176033 2 0.592625 16.126148 3 0.619164 16.848310 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.633511867902001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9371 % Double Excitation Contribution (+/-): 0.7279 % / 81.3351 % ||T1||/||T2|| : 0.4675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.287608 | | 3 2 | 1 1 | 11 | | -0.287608 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.797151 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.283520 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.283520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.084704 Printed all double excitations greater than 0.181177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0305 % Double Excitation Contribution (+/-): 0.4247 % / 1.5447 % ||T1||/||T2|| : 7.0552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.664182 | | 2 3 | 2 1 | 17 | | -0.203359 | | 3 2 | 1 1 | 11 | | 0.664182 | | 3 2 | 2 1 | 12 | | -0.203359 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.032949 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.032949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1885 % Double Excitation Contribution (+/-): 0.4289 % / 3.3826 % ||T1||/||T2|| : 5.0236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.662903 | | 3 2 | 1 1 | 11 | | 0.662903 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.115285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.196151 Printed all double excitations greater than 0.039046 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= 0.592625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484506 13.184073 2 0.592640 16.126558 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.660035791179297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9815 % Double Excitation Contribution (+/-): 0.7255 % / 81.2930 % ||T1||/||T2|| : 0.4682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.287956 | | 3 2 | 1 1 | 11 | | -0.287956 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.796857 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.283583 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.283583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.084809 Printed all double excitations greater than 0.181128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0350 % Double Excitation Contribution (+/-): 0.4238 % / 1.5411 % ||T1||/||T2|| : 7.0634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.664204 | | 2 3 | 2 1 | 17 | | -0.203355 | | 3 2 | 1 1 | 11 | | 0.664204 | | 3 2 | 2 1 | 12 | | -0.203355 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.032876 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.032876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028035 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485658 13.215430 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485648 13.215158 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.767027747750561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1913 % Double Excitation Contribution (+/-): 0.7177 % / 81.0910 % ||T1||/||T2|| : 0.4716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.289612 | | 3 2 | 1 1 | 11 | | -0.289612 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.795605 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.283627 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.283627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.085303 Printed all double excitations greater than 0.180896 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.9834794102 Total MP2 energy: -124.2331113144 Total CC2 energy: -124.2357510472 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3767846 | 10.25283 | 82694.664 | 97.71 | | ^1A1 | 2 | 0.5871462 | 15.97706 | 128863.686 | 97.88 | | ^1A1 | 3 | 0.6128692 | 16.67702 | 134509.232 | 96.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3408044 | 9.27376 | 74797.909 | 99.53 | | ^3A1 | 2 | 0.4740827 | 12.90045 | 104049.129 | 99.82 | | ^3A1 | 3 | 0.5705220 | 15.52469 | 125215.114 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2811719 | 7.65108 | 61710.102 | 97.64 | | ^1B1 | 2 | 0.5355379 | 14.57273 | 117536.986 | 97.57 | | ^1B1 | 3 | 0.6900285 | 18.77663 | 151443.746 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1696563 | 4.61658 | 37235.245 | 99.74 | | ^3B1 | 2 | 0.4981171 | 13.55446 | 109324.072 | 99.74 | | ^3B1 | 3 | 0.6689443 | 18.20290 | 146816.299 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2811719 | 7.65108 | 61710.102 | 97.64 | | ^1B2 | 2 | 0.5355379 | 14.57273 | 117536.986 | 97.57 | | ^1B2 | 3 | 0.6900285 | 18.77663 | 151443.746 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1696563 | 4.61658 | 37235.245 | 99.74 | | ^3B2 | 2 | 0.4981171 | 13.55446 | 109324.072 | 99.74 | | ^3B2 | 3 | 0.6689443 | 18.20290 | 146816.299 | 98.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6110688 | 16.62803 | 134114.101 | 96.02 | | ^1A2 | 2 | 0.6128699 | 16.67704 | 134509.401 | 95.37 | | ^1A2 | 3 | 0.8798942 | 23.94314 | 193114.444 | 80.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5916414 | 16.09938 | 129850.278 | 98.78 | | ^3A2 | 2 | 0.6091552 | 16.57596 | 133694.102 | 98.55 | | ^3A2 | 3 | 0.8617124 | 23.44839 | 189124.002 | 99.76 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.8589664320 2 ^1A1 -123.6486048874 3 ^1A1 -123.6228818874 1 ^3A1 -123.8949466937 2 ^3A1 -123.7616683302 3 ^3A1 -123.6652290047 1 ^1B1 -123.9545791305 2 ^1B1 -123.7002131282 3 ^1B1 -123.5457225614 1 ^3B1 -124.0660947853 2 ^3B1 -123.7376339202 3 ^3B1 -123.5668067607 1 ^1B2 -123.9545791305 2 ^1B2 -123.7002131282 3 ^1B2 -123.5457225614 1 ^3B2 -124.0660947853 2 ^3B2 -123.7376339202 3 ^3B2 -123.5668067607 1 ^1A2 -123.6246822375 2 ^1A2 -123.6228811166 3 ^1A2 -123.3558568900 1 ^3A2 -123.6441096412 2 ^3A2 -123.6265958901 3 ^3A2 -123.3740386820 Total SCF energy: -123.9834794102 Total RSTAR energy: -124.2357510472 Total CCSD energy: -124.2472490091 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3774769 | 10.27167 | 82846.602 | 95.71 | | ^1A1 | 2 | 0.5291211 | 14.39812 | 116128.665 | 22.76 | | ^1A1 | 3 | 0.5701242 | 15.51387 | 125127.806 | 70.81 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3443349 | 9.36983 | 75572.773 | 99.13 | | ^3A1 | 2 | 0.4799129 | 13.05909 | 105328.710 | 99.41 | | ^3A1 | 3 | 0.5688099 | 15.47811 | 124839.349 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2802255 | 7.62532 | 61502.380 | 95.40 | | ^1B1 | 2 | 0.5257862 | 14.30737 | 115396.726 | 90.85 | | ^1B1 | 3 | 0.6976754 | 18.98471 | 153122.042 | 84.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1757527 | 4.78248 | 38573.265 | 99.53 | | ^3B1 | 2 | 0.5015458 | 13.64775 | 110076.572 | 99.30 | | ^3B1 | 3 | 0.6765169 | 18.40896 | 148478.304 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2802255 | 7.62532 | 61502.380 | 95.40 | | ^1B2 | 2 | 0.5257862 | 14.30737 | 115396.726 | 90.85 | | ^1B2 | 3 | 0.6976754 | 18.98471 | 153122.042 | 84.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1757527 | 4.78248 | 38573.265 | 99.53 | | ^3B2 | 2 | 0.5015458 | 13.64775 | 110076.572 | 99.30 | | ^3B2 | 3 | 0.6765169 | 18.40896 | 148478.304 | 98.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5291212 | 14.39812 | 116128.679 | 15.29 | | ^1A2 | 2 | 0.6112694 | 16.63349 | 134158.128 | 94.85 | | ^1A2 | 3 | 0.6265001 | 17.04793 | 137500.866 | 82.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5162470 | 14.04780 | 113303.119 | 29.28 | | ^3A2 | 2 | 0.5912704 | 16.08928 | 129768.842 | 98.50 | | ^3A2 | 3 | 0.6216912 | 16.91708 | 136445.443 | 95.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.8697721108 2 ^1A1 -123.7181278735 3 ^1A1 -123.6771247700 1 ^3A1 -123.9029141154 2 ^3A1 -123.7673360921 3 ^3A1 -123.6784390791 1 ^1B1 -123.9670235444 2 ^1B1 -123.7214628335 3 ^1B1 -123.5495736458 1 ^3B1 -124.0714962789 2 ^3B1 -123.7457032379 3 ^3B1 -123.5707320706 1 ^1B2 -123.9670235444 2 ^1B2 -123.7214628335 3 ^1B2 -123.5495736458 1 ^3B2 -124.0714962789 2 ^3B2 -123.7457032379 3 ^3B2 -123.5707320706 1 ^1A2 -123.7181278103 2 ^1A2 -123.6359795960 3 ^1A2 -123.6207489581 1 ^3A2 -123.7310020096 2 ^3A2 -123.6559786531 3 ^3A2 -123.6255578232 Total SCF energy: -123.9834794102 Total RSTAR energy: -124.2472490091 Total CC3 energy: -124.2526758965 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3734700 | 10.16264 | 81967.196 | 95.12 | | ^1A1 | 2 | 0.5008751 | 13.62951 | 109929.387 | 15.75 | | ^1A1 | 3 | 0.5506637 | 14.98432 | 120856.718 | 25.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3403689 | 9.26191 | 74702.327 | 99.01 | | ^3A1 | 2 | 0.4798155 | 13.05644 | 105307.331 | 99.33 | | ^3A1 | 3 | 0.5710286 | 15.53848 | 125326.298 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2780665 | 7.56657 | 61028.547 | 94.97 | | ^1B1 | 2 | 0.5238536 | 14.25478 | 114972.578 | 89.83 | | ^1B1 | 3 | 0.6727152 | 18.30551 | 147643.909 | 10.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1751444 | 4.76592 | 38439.751 | 99.48 | | ^3B1 | 2 | 0.4997281 | 13.59829 | 109677.643 | 99.19 | | ^3B1 | 3 | 0.6573144 | 17.88643 | 144263.832 | 30.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2780665 | 7.56657 | 61028.547 | 94.97 | | ^1B2 | 2 | 0.5238536 | 14.25478 | 114972.578 | 89.83 | | ^1B2 | 3 | 0.6727152 | 18.30551 | 147643.909 | 10.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1751444 | 4.76592 | 38439.751 | 99.48 | | ^3B2 | 2 | 0.4997281 | 13.59829 | 109677.643 | 99.19 | | ^3B2 | 3 | 0.6573144 | 17.88643 | 144263.832 | 30.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5008736 | 13.62946 | 109929.039 | 10.19 | | ^1A2 | 2 | 0.6114784 | 16.63917 | 134203.989 | 93.24 | | ^1A2 | 3 | 0.6236815 | 16.97124 | 136882.275 | 86.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4856481 | 13.21516 | 106587.447 | 18.19 | | ^3A2 | 2 | 0.5926401 | 16.12656 | 130069.467 | 98.04 | | ^3A2 | 3 | 0.6191640 | 16.84831 | 135890.796 | 96.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.8792058670 2 ^1A1 -123.7518007491 3 ^1A1 -123.7020121653 1 ^3A1 -123.9123070452 2 ^3A1 -123.7728603891 3 ^3A1 -123.6816472595 1 ^1B1 -123.9746093749 2 ^1B1 -123.7288222817 3 ^1B1 -123.5799607432 1 ^3B1 -124.0775315006 2 ^3B1 -123.7529477823 3 ^3B1 -123.5953615083 1 ^1B2 -123.9746093749 2 ^1B2 -123.7288222817 3 ^1B2 -123.5799607432 1 ^3B2 -124.0775315006 2 ^3B2 -123.7529477823 3 ^3B2 -123.5953615083 1 ^1A2 -123.7518023365 2 ^1A2 -123.6411975257 3 ^1A2 -123.6289943541 1 ^3A2 -123.7670277478 2 ^3A2 -123.6600357912 3 ^3A2 -123.6335118679 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1368.711 180.235 Date and time (Linux) : Wed Oct 9 15:34:36 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 49 seconds Total wall time used in DALTON: 3 minutes 0 seconds Date and time (Linux) : Wed Oct 9 15:34:36 2019 Host name : nazare076.cluster