************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:34:42 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.21071248 Isotope 1 5 : 0.00000000 0.00000000 -2.08928752 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 -2.0892875224 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2107124776 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 : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 21.255647 0.000000 1.000000 0.000000 IC 21.255647 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 23776.22 MHz ( 0.793089 cm-1) @ Nuclear repulsion energy : 13.636363636364 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 0.44997469 1.14372150 3.81504427 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.03 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 -26.383225 -7.696234 -1.637940 -0.790072 -0.437012 -0.240617 Huckel EWMO eigenvalues for symmetry : 2 -0.743116 -0.296784 Huckel EWMO eigenvalues for symmetry : 3 -0.743116 -0.296784 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:34:42 2019 Host name : nazare078.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 -123.931546632 1.25D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.990181 @ MULPOP B 0.63; F -0.63; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.000379670 6.68D-01 -6.88D-02 5 1 1 0 Virial theorem: -V/T = 2.012833 @ MULPOP B 0.42; F -0.42; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -124.018264596 1.08D-01 -1.79D-02 5 1 1 0 Virial theorem: -V/T = 2.004069 @ MULPOP B 0.48; F -0.48; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.020440042 4.74D-02 -2.18D-03 5 1 1 0 Virial theorem: -V/T = 2.003831 @ MULPOP B 0.49; F -0.49; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.021060297 1.83D-02 -6.20D-04 5 1 1 0 Virial theorem: -V/T = 2.003863 @ MULPOP B 0.49; F -0.49; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.021168887 2.50D-03 -1.09D-04 5 1 1 0 Virial theorem: -V/T = 2.003856 @ MULPOP B 0.49; F -0.49; ----------------------------------------------------------------------------- @ 7 -124.021170391 3.22D-04 -1.50D-06 5 1 1 0 Virial theorem: -V/T = 2.003847 @ MULPOP B 0.48; F -0.48; ----------------------------------------------------------------------------- @ 8 -124.021170410 4.25D-05 -1.82D-08 5 1 1 0 Virial theorem: -V/T = 2.003847 @ MULPOP B 0.48; F -0.48; ----------------------------------------------------------------------------- @ 9 -124.021170410 5.78D-06 -2.06D-10 5 1 1 0 Virial theorem: -V/T = 2.003846 @ MULPOP B 0.48; F -0.48; ----------------------------------------------------------------------------- @ 10 -124.021170410 1.43D-06 -3.89D-12 5 1 1 0 Virial theorem: -V/T = 2.003846 @ MULPOP B 0.48; F -0.48; ----------------------------------------------------------------------------- @ 11 -124.021170410 4.80D-07 -2.27D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.021170409772 4.80D-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 -26.25307006 -7.81197279 -1.49508720 -0.66274713 -0.45745749 0.16368729 0.40739989 0.46756689 0.85333739 1.04594614 1.60990207 1.63257699 2.27086917 4.04444151 4.22112804 8.09956308 2 B1 -0.58241925 0.03629761 0.44267314 0.89248050 1.59777558 4.08192679 3 B2 -0.58241925 0.03629761 0.44267314 0.89248050 1.59777558 4.08192679 4 A2 0.85333739 4.04444151 E(LUMO) : 0.03629761 au (symmetry 2) - E(HOMO) : -0.45745749 au (symmetry 1) ------------------------------------------ gap : 0.49375509 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.021170409772 @ Nuclear repulsion: 13.636363636364 @ Electronic energy: -137.657534046136 @ Final gradient norm: 0.000000480326 Date and time (Linux) : Wed Oct 9 15:34:42 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s -0.0000 0.9997 -0.0044 -0.0182 -0.0126 0.0063 -0.6057 2 B :s -0.0001 -0.0003 0.0749 -0.6918 -0.8238 0.3364 -2.6333 3 B :s 0.0005 0.0030 -0.0163 0.1917 -0.0149 0.0669 3.5847 4 B :pz 0.0004 0.0035 0.0637 -0.1683 0.4350 0.6058 0.5259 5 B :pz 0.0002 -0.0022 -0.0158 0.0909 -0.0766 0.5587 -0.4593 6 B :dxx -0.0001 -0.0010 -0.0043 0.0014 -0.0048 0.0199 -0.1698 7 B :dyy -0.0001 -0.0010 -0.0043 0.0014 -0.0048 0.0199 -0.1698 8 B :dzz 0.0002 -0.0003 0.0085 -0.0175 0.0251 -0.0193 -0.1959 9 F :s 1.0004 0.0001 -0.0069 0.0039 -0.0019 0.0209 0.0004 10 F :s 0.0030 0.0007 0.9499 0.1728 0.0200 -0.1817 -0.0670 11 F :s -0.0015 -0.0011 0.0229 0.0334 0.0192 -0.4150 -0.1283 12 F :pz -0.0009 -0.0007 -0.0347 0.7023 -0.4731 0.3667 -0.0116 13 F :pz 0.0010 0.0012 -0.0028 0.0237 -0.0386 0.1394 0.0203 16 F :dzz -0.0006 -0.0000 0.0008 -0.0085 0.0021 0.0109 -0.0015 Orbital 8 9 10 11 12 13 14 1 B :s -0.2233 -0.0000 -0.0274 -0.0349 -0.1817 0.0719 0.0000 2 B :s -1.0613 -0.0000 0.1515 -1.7040 -1.8459 0.2285 0.0000 3 B :s 1.2917 0.0000 0.4037 -0.5330 0.2532 -0.6878 -0.0000 4 B :pz -1.5704 -0.0000 0.3362 0.4678 -0.2641 -0.6058 0.0000 5 B :pz 1.8189 0.0000 0.1351 -0.2883 0.3043 -0.3011 -0.0000 6 B :dxx -0.0561 -0.4999 -0.3929 0.6453 0.3605 0.1036 0.0131 7 B :dyy -0.0561 0.4999 -0.3929 0.6453 0.3605 0.1036 -0.0131 8 B :dzz 0.0090 -0.0000 0.6262 0.7270 0.5587 -0.4195 -0.0000 9 F :s 0.0368 0.0000 -0.0362 -0.0949 0.1231 -0.6752 0.0000 10 F :s 0.0784 0.0000 -0.4136 -0.4845 0.4877 -2.7269 0.0000 11 F :s -0.4937 -0.0000 -0.1736 0.4934 -0.8034 4.1875 -0.0000 12 F :pz -0.3385 -0.0000 0.0201 -0.7153 1.0848 0.4569 0.0000 13 F :pz 0.1038 0.0000 0.5850 1.2212 -1.1699 -1.1308 -0.0000 14 F :dxx 0.0181 -0.0045 -0.0119 -0.0303 0.0366 -0.1170 -0.5001 15 F :dyy 0.0181 0.0045 -0.0119 -0.0303 0.0366 -0.1170 0.5001 16 F :dzz 0.0013 -0.0000 -0.0021 -0.0103 0.0266 -0.1936 -0.0000 Orbital 15 1 B :s -0.0205 2 B :s 0.0137 3 B :s 0.1336 4 B :pz -0.3770 5 B :pz 0.1020 6 B :dxx -0.0174 7 B :dyy -0.0174 8 B :dzz -0.2689 9 F :s -0.1289 10 F :s -0.5315 11 F :s 0.7804 12 F :pz 0.1230 13 F :pz -0.4007 14 F :dxx -0.2920 15 F :dyy -0.2920 16 F :dzz 0.5888 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.1062 -0.7406 1.6555 -0.0684 -0.0075 0.0382 2 B :px -0.0176 -0.3053 -1.8094 0.1026 -0.2174 0.0142 3 B :dxz -0.0341 0.0086 0.0316 0.9927 -0.3456 0.1378 4 F :px -0.9309 0.2113 0.0156 -0.3325 -1.3320 0.0525 5 F :px -0.0470 0.0659 0.0666 0.1175 1.7622 -0.0973 6 F :dxz 0.0089 0.0042 -0.0051 -0.0266 0.0258 1.0044 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.1062 -0.7406 1.6555 -0.0684 -0.0075 0.0382 2 B :py -0.0176 -0.3053 -1.8094 0.1026 -0.2174 0.0142 3 B :dyz -0.0341 0.0086 0.0316 0.9927 -0.3456 0.1378 4 F :py -0.9309 0.2113 0.0156 -0.3325 -1.3320 0.0525 5 F :py -0.0470 0.0659 0.0666 0.1175 1.7622 -0.0973 6 F :dyz 0.0089 0.0042 -0.0051 -0.0266 0.0258 1.0044 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9998 -0.0262 2 F :dxy -0.0090 1.0001 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:34:42 2019 Host name : nazare078.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 : -124.2886497281230334 Iter. 1: Coupled cluster CC2 energy : -124.2877832103686444 Iter. 2: Coupled cluster CC2 energy : -124.2952292143306039 Iter. 3: Coupled cluster CC2 energy : -124.3002164652182984 Iter. 4: Coupled cluster CC2 energy : -124.3016396734149964 Iter. 5: Coupled cluster CC2 energy : -124.3018917621900101 Iter. 6: Coupled cluster CC2 energy : -124.3019254303595602 Iter. 7: Coupled cluster CC2 energy : -124.3019976710302927 Iter. 8: Coupled cluster CC2 energy : -124.3019918998167128 Iter. 9: Coupled cluster CC2 energy : -124.3019897761944321 Iter. 10: Coupled cluster CC2 energy : -124.3019912226724557 Iter. 11: Coupled cluster CC2 energy : -124.3019906612424563 Iter. 12: Coupled cluster CC2 energy : -124.3019907065532692 Iter. 13: Coupled cluster CC2 energy : -124.3019906439654818 Iter. 14: Coupled cluster CC2 energy : -124.3019905681915134 Iter. 15: Coupled cluster CC2 energy : -124.3019905491647563 Iter. 16: Coupled cluster CC2 energy : -124.3019905296414294 Iter. 17: Coupled cluster CC2 energy : -124.3019905298403245 CC2 energy converged to within 0.10D-07 is -124.301990529840 Final 2-norm of the CC vector function: 2.06488316D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0211704098 Total MP2 energy: -124.2886497281 Total CC2 energy: -124.3019905298 +--------------------------------------------+ ! 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. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2123075547 5.7771824405 2 0.2133427381 5.8053512141 3 0.3620090524 9.8507674134 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.089682975180281 @@ 1 2 -124.088647791768665 @@ 1 3 -123.939981477401844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7623 % Double Excitation Contribution : 9.2377 % ||T1||/||T2|| : 3.1345 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 | | -0.665982 | | 3 3 | 1 1 | 61 | | 0.665982 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.068428 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.082499 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.068428 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.082499 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.122256 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.122256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.190539 Printed all double excitations greater than 0.060787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6359 % Double Excitation Contribution : 12.3641 % ||T1||/||T2|| : 2.6623 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 | | 0.638920 | | 3 3 | 1 1 | 61 | | 0.638920 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.078569 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.078569 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.118607 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.199852 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.118607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.187228 Printed all double excitations greater than 0.070325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5545 % Double Excitation Contribution : 5.4455 % ||T1||/||T2|| : 4.1670 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 | | 0.928216 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.072967 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.082934 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.082934 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.062640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.194478 Printed all double excitations greater than 0.046671 -------------------------- 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. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2053585974 5.5880916954 2 0.2110016123 5.7416459400 3 0.2474749051 6.7341347240 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.096631932412208 @@ 1 2 -124.090988917584951 @@ 1 3 -124.054515624778332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4354 % Double Excitation Contribution (+/-): 2.0240 % / 1.5407 % ||T1||/||T2|| : 5.2013 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 | | 0.684962 | | 3 3 | 1 1 | 61 | | 0.684962 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.044582 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.040286 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.044582 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.040286 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.094715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1558 % Double Excitation Contribution (+/-): 1.1144 % / 2.7298 % ||T1||/||T2|| : 5.0013 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 | | -0.685449 | | 3 3 | 1 1 | 61 | | 0.685449 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.043889 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.042230 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.043889 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.042230 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.105483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196118 Printed all double excitations greater than 0.039213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1686 % Double Excitation Contribution (+/-): 0.2472 % / 0.5842 % ||T1||/||T2|| : 10.9217 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 | | 0.955569 | | 1 1 | 3 5 | 47 | | -0.249207 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.019517 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.025066 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.029511 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.025066 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.029511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018236 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1970227707 5.3612623120 2 0.3331923769 9.0666257826 3 0.3738588166 10.1732158992 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.104967759128414 @@ 2 2 -123.968798152978479 @@ 2 3 -123.928131713223706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0210 % Double Excitation Contribution : 5.9790 % ||T1||/||T2|| : 3.9655 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 | | -0.272858 | | 2 1 | 1 5 | 21 | | 0.914409 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.061997 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.092662 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.081372 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.091450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193929 Printed all double excitations greater than 0.048904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7314 % Double Excitation Contribution : 8.2686 % ||T1||/||T2|| : 3.3308 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 | | 0.925828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 5 4 | 25 44 | 1659 | 0.077296 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.138592 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.115686 | | 1 1 2 1 | 2 11 1 4 | 27 44 | 1661 | -0.058247 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.103431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.191553 Printed all double excitations greater than 0.057510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7180 % Double Excitation Contribution : 7.2820 % ||T1||/||T2|| : 3.5683 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 | | -0.197583 | | 2 1 | 1 4 | 16 | | 0.880396 | | 2 1 | 1 5 | 21 | | 0.305740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.056232 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.073155 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.067842 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.093897 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.064071 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.095077 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.079354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.192580 Printed all double excitations greater than 0.053970 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1076214263 2.9285279791 2 0.2991401159 8.1400166269 3 0.3176278690 8.6430939803 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.194369103581948 @@ 2 2 -124.002850413921408 @@ 2 3 -123.984362660799206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3868 % Double Excitation Contribution (+/-): 0.1467 % / 0.4665 % ||T1||/||T2|| : 12.7309 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 | | 0.962063 | | 2 1 | 2 5 | 22 | | -0.224994 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.017722 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.018566 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.018924 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.023435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2230 % Double Excitation Contribution (+/-): 0.7181 % / 2.0590 % ||T1||/||T2|| : 5.9169 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 | | -0.370957 | | 2 1 | 1 4 | 16 | | 0.883056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.046609 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.044209 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.045380 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.037693 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.041734 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034283 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.039545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197203 Printed all double excitations greater than 0.033329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3663 % Double Excitation Contribution (+/-): 0.6358 % / 1.9979 % ||T1||/||T2|| : 6.0802 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 | | 0.909877 | | 2 1 | 1 4 | 16 | | 0.323607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 5 4 | 25 44 | (-) 1659 | -0.034554 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.063856 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.048930 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.055523 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.042083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.032458 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1970227707 5.3612623120 2 0.3331923769 9.0666257826 3 0.3738588166 10.1732158992 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.104967759128414 @@ 3 2 -123.968798152978479 @@ 3 3 -123.928131713223692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0210 % Double Excitation Contribution : 5.9790 % ||T1||/||T2|| : 3.9655 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 | | -0.272858 | | 3 1 | 1 5 | 21 | | 0.914409 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.061997 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.081372 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.092662 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.091450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193929 Printed all double excitations greater than 0.048904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7314 % Double Excitation Contribution : 8.2686 % ||T1||/||T2|| : 3.3308 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 | | 0.925828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 5 | 3 48 | 1789 | 0.077296 | | 3 1 1 1 | 5 4 1 5 | 5 48 | 1791 | -0.058247 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.103431 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.115686 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.138592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.191553 Printed all double excitations greater than 0.057510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7180 % Double Excitation Contribution : 7.2820 % ||T1||/||T2|| : 3.5683 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 | | -0.197583 | | 3 1 | 1 4 | 16 | | 0.880396 | | 3 1 | 1 5 | 21 | | 0.305740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.056232 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.067842 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.073155 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.093897 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.079354 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.064071 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.095077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.192580 Printed all double excitations greater than 0.053970 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1076214263 2.9285279791 2 0.2991401159 8.1400166269 3 0.3176278690 8.6430939803 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.194369103581948 @@ 3 2 -124.002850413921408 @@ 3 3 -123.984362660799192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3868 % Double Excitation Contribution (+/-): 0.1467 % / 0.4665 % ||T1||/||T2|| : 12.7309 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 | | 0.962063 | | 3 1 | 2 5 | 22 | | -0.224994 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.017722 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.023435 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.018566 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.018924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2230 % Double Excitation Contribution (+/-): 0.7181 % / 2.0590 % ||T1||/||T2|| : 5.9169 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 | | -0.370957 | | 3 1 | 1 4 | 16 | | 0.883056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.045380 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.046609 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.037693 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.039545 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.041734 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.034283 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.044209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197203 Printed all double excitations greater than 0.033329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3663 % Double Excitation Contribution (+/-): 0.6358 % / 1.9979 % ||T1||/||T2|| : 6.0802 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 | | 0.909877 | | 3 1 | 1 4 | 16 | | 0.323607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 5 | 3 48 | (-) 1789 | -0.034554 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.042083 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.055523 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.063856 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.048930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.032458 ******************************************************************************* -------------------------- 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 0.2123080768 5.7771966493 2 0.2145260240 5.8375500630 3 0.6191928061 16.8490933464 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.089682453017133 @@ 4 2 -124.087464505808867 @@ 4 3 -123.682797723757204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0663 % Double Excitation Contribution : 11.9337 % ||T1||/||T2|| : 2.7166 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 | | 0.656016 | | 3 2 | 1 1 | 11 | | 0.656016 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.124819 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.081267 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.116050 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.116050 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.081267 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.124819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.187687 Printed all double excitations greater than 0.069090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9267 % Double Excitation Contribution : 11.0733 % ||T1||/||T2|| : 2.8339 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 | | -0.659203 | | 3 2 | 1 1 | 11 | | 0.659203 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 4 | 4 35 | 2128 | 0.067793 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.111606 | | 4 1 1 1 | 1 7 5 5 | 9 51 | 2453 | -0.067793 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.081752 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.111606 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.111606 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.081752 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.111606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.188602 Printed all double excitations greater than 0.066553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7858 % Double Excitation Contribution : 12.2142 % ||T1||/||T2|| : 2.6809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.653486 | | 3 2 | 2 1 | 12 | | 0.653486 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 5 4 | 9 38 | 2193 | 0.070233 | | 4 1 1 1 | 1 11 3 5 | 5 55 | 2529 | -0.085160 | | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.121362 | | 3 1 2 1 | 4 10 1 5 | 14 54 | 2518 | 0.070233 | | 2 1 3 1 | 5 5 1 4 | 20 38 | 2204 | -0.085160 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.112347 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.112347 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.121362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.187388 Printed all double excitations greater than 0.069898 ******************************************************************************* -------------------------- 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 0.2110006303 5.7416192183 2 0.2136494464 5.8136971736 3 0.6206057318 16.8875410102 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.090989899588749 @@ 4 2 -124.088341083391853 @@ 4 3 -123.681384798065139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1557 % Double Excitation Contribution (+/-): 1.1144 % / 2.7299 % ||T1||/||T2|| : 5.0013 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 | | 0.685448 | | 3 2 | 1 1 | 11 | | 0.685448 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.055044 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.043892 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.042233 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.050447 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.050447 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.043892 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.042233 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.055044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196118 Printed all double excitations greater than 0.039214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8608 % Double Excitation Contribution (+/-): 1.1313 % / 3.0080 % ||T1||/||T2|| : 4.8124 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 | | -0.684511 | | 3 2 | 1 1 | 11 | | 0.684511 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.062472 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.043985 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.042397 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.053290 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.053290 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.043985 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.042397 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.062472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195817 Printed all double excitations greater than 0.040690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2757 % Double Excitation Contribution (+/-): 1.5420 % / 3.1823 % ||T1||/||T2|| : 4.4908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.681255 | | 3 2 | 2 1 | 12 | | 0.681255 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 11 3 5 | 5 55 | (-) 2529 | 0.044462 | | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.046895 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.061828 | | 2 1 3 1 | 5 5 1 4 | 20 38 | (-) 2204 | 0.044462 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.057125 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.046895 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.057125 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.061828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195219 Printed all double excitations greater than 0.043471 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 : -124.3019905298403245 Iter. 1: Coupled cluster CCSD energy : -124.2918367556953427 Iter. 2: Coupled cluster CCSD energy : -124.3002228444654520 Iter. 3: Coupled cluster CCSD energy : -124.3063290315194109 Iter. 4: Coupled cluster CCSD energy : -124.3058705231857743 Iter. 5: Coupled cluster CCSD energy : -124.3059337919737857 Iter. 6: Coupled cluster CCSD energy : -124.3056928559198724 Iter. 7: Coupled cluster CCSD energy : -124.3056314051599571 Iter. 8: Coupled cluster CCSD energy : -124.3056367666294619 Iter. 9: Coupled cluster CCSD energy : -124.3056407198117910 Iter. 10: Coupled cluster CCSD energy : -124.3056396794956555 Iter. 11: Coupled cluster CCSD energy : -124.3056408008829834 Iter. 12: Coupled cluster CCSD energy : -124.3056406622339409 Iter. 13: Coupled cluster CCSD energy : -124.3056406581361273 CCSD energy converged to within 0.10D-07 is -124.305640658136 Final 2-norm of the CC vector function: 2.52395657D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0211704098 Total RSTAR energy: -124.3019905298 Total CCSD energy: -124.3056406581 +--------------------------------------------+ ! 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 0.2447789117 6.6607730120 2 0.2669294116 7.2635187756 3 0.3781075080 10.2888286722 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.060861746465420 @@ 1 2 -124.038711246549838 @@ 1 3 -123.927533150162063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3821 % Double Excitation Contribution : 7.6179 % ||T1||/||T2|| : 3.4824 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 | | -0.672840 | | 3 3 | 1 1 | 61 | | 0.672840 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.094248 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.094248 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.069530 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.069530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192231 Printed all double excitations greater than 0.055201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5241 % Double Excitation Contribution : 7.4759 % ||T1||/||T2|| : 3.5180 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 | | -0.356071 | | 2 2 | 1 1 | 56 | | 0.610778 | | 3 3 | 1 1 | 61 | | 0.610778 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.077330 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.073030 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.073030 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.061737 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.094451 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.061737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.192379 Printed all double excitations greater than 0.054684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5055 % Double Excitation Contribution : 8.4945 % ||T1||/||T2|| : 3.2821 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 | | 0.839157 | | 2 2 | 1 1 | 56 | | 0.288722 | | 3 3 | 1 1 | 61 | | 0.288722 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.078260 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.069037 | | 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.069249 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.081206 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.061055 | | 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | 0.069249 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.081206 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.061055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.191317 Printed all double excitations greater than 0.058291 -------------------------- 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 0.2313682372 6.2958499953 2 0.2402713961 6.5381172740 3 0.2499293510 6.8009235955 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.074272420978886 @@ 1 2 -124.065369262032561 @@ 1 3 -124.055711307132128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3942 % Double Excitation Contribution (+/-): 1.1292 % / 1.4766 % ||T1||/||T2|| : 6.1136 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 | | 0.676981 | | 3 3 | 1 1 | 61 | | 0.676981 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.048238 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.047330 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.048238 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.047330 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.046494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197377 Printed all double excitations greater than 0.032285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2341 % Double Excitation Contribution (+/-): 0.8186 % / 1.9473 % ||T1||/||T2|| : 5.9291 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 | | -0.689958 | | 3 3 | 1 1 | 61 | | 0.689958 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.047329 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.049982 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.047329 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.049982 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.056135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8783 % Double Excitation Contribution (+/-): 0.2050 % / 0.9167 % ||T1||/||T2|| : 9.3888 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 | | 0.937845 | | 1 1 | 3 5 | 47 | | -0.251957 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.026066 | | 1 1 1 1 | 5 1 5 5 | 49 45 | (-) 1221 | -0.021585 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.030368 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.030368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021182 ******************************************************************************* -------------------------- 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 0.2018629487 5.4929702557 2 0.3320272720 9.0349216664 3 0.3743146828 10.1856206504 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.103777709406032 @@ 2 2 -123.973613386144251 @@ 2 3 -123.931325975286882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1569 % Double Excitation Contribution : 6.8431 % ||T1||/||T2|| : 3.6896 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 | | -0.246496 | | 2 1 | 1 5 | 21 | | 0.915523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055793 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.071290 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060106 | | 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.053014 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.122967 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.060016 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.060106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193036 Printed all double excitations greater than 0.052319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9666 % Double Excitation Contribution : 9.0334 % ||T1||/||T2|| : 3.1733 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 | | 0.916182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.095105 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.072392 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.157323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.190753 Printed all double excitations greater than 0.060111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4607 % Double Excitation Contribution : 13.5393 % ||T1||/||T2|| : 2.5270 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 | | -0.204117 | | 2 1 | 1 4 | 16 | | 0.859872 | | 2 1 | 1 5 | 21 | | 0.251042 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.235532 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093866 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.098945 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.107407 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.074028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.185969 Printed all double excitations greater than 0.073591 ******************************************************************************* -------------------------- 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 0.1166313438 3.1737003063 2 0.3031307997 8.2486086572 3 0.3176435023 8.6435193830 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.189009314364043 @@ 2 2 -124.002509858411401 @@ 2 3 -123.987997155830783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2545 % Double Excitation Contribution (+/-): 0.1069 % / 0.6385 % ||T1||/||T2|| : 11.5388 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 | | 0.961450 | | 2 1 | 2 5 | 22 | | -0.225726 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.027199 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.019400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0815 % Double Excitation Contribution (+/-): 0.4079 % / 2.5106 % ||T1||/||T2|| : 5.7675 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 | | -0.521436 | | 2 1 | 1 4 | 16 | | 0.800548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.077656 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.057586 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.035288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3745 % Double Excitation Contribution (+/-): 0.3506 % / 2.2749 % ||T1||/||T2|| : 6.0900 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 | | 0.839651 | | 2 1 | 1 4 | 16 | | 0.466749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.032559 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.042580 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.034565 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.046785 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.056075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032407 ******************************************************************************* -------------------------- 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 0.2018629487 5.4929702557 2 0.3320272720 9.0349216664 3 0.3743146828 10.1856206504 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.103777709406032 @@ 3 2 -123.973613386144251 @@ 3 3 -123.931325975286882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1569 % Double Excitation Contribution : 6.8431 % ||T1||/||T2|| : 3.6896 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 | | -0.246496 | | 3 1 | 1 5 | 21 | | 0.915523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055793 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.071290 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.060106 | | 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.053014 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.122967 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.060016 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.060106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193036 Printed all double excitations greater than 0.052319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9666 % Double Excitation Contribution : 9.0334 % ||T1||/||T2|| : 3.1733 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 | | 0.916182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.157323 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.072392 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.095105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.190753 Printed all double excitations greater than 0.060111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4607 % Double Excitation Contribution : 13.5393 % ||T1||/||T2|| : 2.5270 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 | | -0.204117 | | 3 1 | 1 4 | 16 | | 0.859872 | | 3 1 | 1 5 | 21 | | 0.251042 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.235532 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093866 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.074028 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.098945 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.107407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.185969 Printed all double excitations greater than 0.073591 ******************************************************************************* -------------------------- 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 0.1166313438 3.1737003063 2 0.3031307997 8.2486086572 3 0.3176435023 8.6435193830 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.189009314364043 @@ 3 2 -124.002509858411386 @@ 3 3 -123.987997155830769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2545 % Double Excitation Contribution (+/-): 0.1069 % / 0.6385 % ||T1||/||T2|| : 11.5388 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 | | 0.961450 | | 3 1 | 2 5 | 22 | | -0.225726 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.027199 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.019400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0815 % Double Excitation Contribution (+/-): 0.4079 % / 2.5106 % ||T1||/||T2|| : 5.7675 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 | | -0.521436 | | 3 1 | 1 4 | 16 | | 0.800548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.077656 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.035288 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.057586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3745 % Double Excitation Contribution (+/-): 0.3506 % / 2.2749 % ||T1||/||T2|| : 6.0900 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 | | 0.839651 | | 3 1 | 1 4 | 16 | | 0.466749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.032559 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.056075 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.034565 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.046785 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.042580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032407 ******************************************************************************* -------------------------- 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 0.2447760387 6.6606948342 2 0.2467529119 6.7144882904 3 0.4238135630 11.5325536974 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.060864619445994 @@ 4 2 -124.058887746244636 @@ 4 3 -123.881827095090912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3246 % Double Excitation Contribution : 8.6754 % ||T1||/||T2|| : 3.2445 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 | | 0.668979 | | 3 2 | 1 1 | 11 | | 0.668979 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.072519 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.093710 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.065741 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.065741 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.093710 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.072519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.191128 Printed all double excitations greater than 0.058908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3440 % Double Excitation Contribution : 7.6560 % ||T1||/||T2|| : 3.4730 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 | | -0.672694 | | 3 2 | 1 1 | 11 | | 0.672694 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.062879 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.095068 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.062879 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.062879 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.095068 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.062879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.192192 Printed all double excitations greater than 0.055339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3066 % Double Excitation Contribution : 95.6934 % ||T1||/||T2|| : 0.2121 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 | | 0.064384 | | 3 2 | 1 1 | 11 | | 0.064384 | | 4 1 | 1 5 | 9 | | 0.184683 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.896656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.041505 Printed all double excitations greater than 0.195646 ******************************************************************************* -------------------------- 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 0.2402679802 6.5380243222 2 0.2440320571 6.6404500641 3 0.3874406564 10.5427965593 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.065372677949782 @@ 4 2 -124.061608601081431 @@ 4 3 -123.918200001757654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2340 % Double Excitation Contribution (+/-): 0.8186 % / 1.9474 % ||T1||/||T2|| : 5.9291 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 | | 0.689956 | | 3 2 | 1 1 | 11 | | 0.689956 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.047327 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.049985 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.047327 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.049985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8937 % Double Excitation Contribution (+/-): 0.8202 % / 2.2861 % ||T1||/||T2|| : 5.5850 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 | | -0.689026 | | 3 2 | 1 1 | 11 | | 0.689026 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.035828 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.047188 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.049803 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.047188 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.049803 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.035828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5872 % Double Excitation Contribution (+/-): 5.2038 % / 90.2090 % ||T1||/||T2|| : 0.2193 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 | | -0.150318 | | 3 2 | 1 1 | 11 | | 0.150318 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.212277 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.878799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.042836 Printed all double excitations greater than 0.195359 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 : -124.3056406581361273 Iter. 1: Coupled cluster CC3 energy : -124.3171362803644371 Iter. 2: Coupled cluster CC3 energy : -124.3160505161902449 Iter. 3: Coupled cluster CC3 energy : -124.3175478949285377 Iter. 4: Coupled cluster CC3 energy : -124.3181003510598401 Iter. 5: Coupled cluster CC3 energy : -124.3181768000301588 Iter. 6: Coupled cluster CC3 energy : -124.3181235702104885 Iter. 7: Coupled cluster CC3 energy : -124.3181285710336823 Iter. 8: Coupled cluster CC3 energy : -124.3181291784894995 Iter. 9: Coupled cluster CC3 energy : -124.3181296621469585 Iter. 10: Coupled cluster CC3 energy : -124.3181297618593959 Iter. 11: Coupled cluster CC3 energy : -124.3181298196304567 Iter. 12: Coupled cluster CC3 energy : -124.3181298141924174 CC3 energy converged to within 0.10D-07 is -124.318129814192 Final 2-norm of the CC vector function: 6.94814377D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0211704098 Total RSTAR energy: -124.3056406581 Total CC3 energy: -124.3181298142 +--------------------------------------------+ ! 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= 0.378108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2232085623 6.0738139476 2 0.2283637085 6.2140926109 3 0.3675182367 10.0006799432 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.094921251896068 @@ 1 2 -124.089766105717629 @@ 1 3 -123.950611577486015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1640 % Double Excitation Contribution : 15.8360 % ||T1||/||T2|| : 2.3054 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 | | -0.640185 | | 3 3 | 1 1 | 61 | | 0.640185 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.148853 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.148853 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.143193 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.143193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.183482 Printed all double excitations greater than 0.079589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1701 % Double Excitation Contribution : 21.8299 % ||T1||/||T2|| : 1.8923 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 | | -0.303495 | | 2 2 | 1 1 | 56 | | 0.567334 | | 3 3 | 1 1 | 61 | | 0.567334 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.132366 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.132366 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.144307 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.273701 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.144307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.176828 Printed all double excitations greater than 0.093445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4476 % Double Excitation Contribution : 13.5524 % ||T1||/||T2|| : 2.5256 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 | | 0.879122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.087926 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.090226 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.090226 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.099844 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.125542 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.076638 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.125542 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.076638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9220 Printed all single excitations greater than 0.185954 Printed all double excitations greater than 0.073627 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= 0.367518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223447 6.080305 2 0.228872 6.227935 3 0.367613 10.003272 Converged root to diff. -0.000095 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.950516332219877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2524 % Double Excitation Contribution : 15.7476 % ||T1||/||T2|| : 2.3130 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 | | -0.640536 | | 3 3 | 1 1 | 61 | | 0.640536 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.148423 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.148423 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.142452 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.142452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.183578 Printed all double excitations greater than 0.079367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3960 % Double Excitation Contribution : 21.6040 % ||T1||/||T2|| : 1.9049 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 | | -0.303918 | | 2 2 | 1 1 | 56 | | 0.568193 | | 3 3 | 1 1 | 61 | | 0.568193 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.131789 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.131789 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.143384 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.271451 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.143384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.177083 Printed all double excitations greater than 0.092960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5068 % Double Excitation Contribution : 13.4932 % ||T1||/||T2|| : 2.5320 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 | | 0.878919 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.087585 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.089875 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.089875 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.099161 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.125113 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.076489 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.125113 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.076489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9215 Printed all single excitations greater than 0.186018 Printed all double excitations greater than 0.073466 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= 0.228872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226252 6.156619 2 0.234548 6.382362 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= 0.234548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226151 6.153892 2 0.234349 6.376958 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= 0.234349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226153 6.153933 2 0.234355 6.377116 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.083775109688375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2398 % Double Excitation Contribution : 14.7602 % ||T1||/||T2|| : 2.4031 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 | | -0.644481 | | 3 3 | 1 1 | 61 | | 0.644481 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.143219 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.143219 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.134340 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.134340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.184651 Printed all double excitations greater than 0.076838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7652 % Double Excitation Contribution : 19.2348 % ||T1||/||T2|| : 2.0491 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 | | -0.308631 | | 2 2 | 1 1 | 56 | | 0.577047 | | 3 3 | 1 1 | 61 | | 0.577047 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.125307 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.125307 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.133243 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.247093 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.133243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.179739 Printed all double excitations greater than 0.087715 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226295 6.157802 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226294 6.157774 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.091835782927149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2917 % Double Excitation Contribution : 14.7083 % ||T1||/||T2|| : 2.4081 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 | | -0.644682 | | 3 3 | 1 1 | 61 | | 0.644682 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.142990 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.142990 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.133872 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.133872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.184707 Printed all double excitations greater than 0.076703 -------------------------- 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= 0.249929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2194285776 5.9709553325 2 0.2251774087 6.1273889848 3 0.2475192467 6.7353413200 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.098701236565276 @@ 1 2 -124.092952405445303 @@ 1 3 -124.070610567540399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9157 % Double Excitation Contribution (+/-): 3.4110 % / 2.6733 % ||T1||/||T2|| : 3.9288 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 | | 0.673364 | | 3 3 | 1 1 | 61 | | 0.673364 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.074284 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.073837 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.074284 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.073837 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.119383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193820 Printed all double excitations greater than 0.049333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5875 % Double Excitation Contribution (+/-): 1.7765 % / 4.6360 % ||T1||/||T2|| : 3.8203 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 | | -0.675147 | | 3 3 | 1 1 | 61 | | 0.675147 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.072759 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.076720 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.072759 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.076720 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.128840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193481 Printed all double excitations greater than 0.050646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2900 % Double Excitation Contribution (+/-): 0.3539 % / 1.3561 % ||T1||/||T2|| : 7.5814 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 | | 0.948356 | | 1 1 | 3 5 | 47 | | -0.247686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.029695 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.031988 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.043070 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.031988 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.043070 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | -0.027422 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | -0.027422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026154 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= 0.247519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219467 5.972004 2 0.225221 6.128568 3 0.247525 6.735485 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 -124.070605279298505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9237 % Double Excitation Contribution (+/-): 3.4054 % / 2.6709 % ||T1||/||T2|| : 3.9316 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 | | 0.673387 | | 3 3 | 1 1 | 61 | | 0.673387 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.074243 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.073798 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.074243 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.073798 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.119238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193828 Printed all double excitations greater than 0.049300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5958 % Double Excitation Contribution (+/-): 1.7744 % / 4.6298 % ||T1||/||T2|| : 3.8229 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 | | -0.675178 | | 3 3 | 1 1 | 61 | | 0.675178 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.072714 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.076683 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.072714 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.076683 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.128692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193490 Printed all double excitations greater than 0.050613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2900 % Double Excitation Contribution (+/-): 0.3539 % / 1.3561 % ||T1||/||T2|| : 7.5814 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 | | 0.948354 | | 1 1 | 3 5 | 47 | | -0.247685 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.029695 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.031988 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.043070 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.031988 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.043070 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | -0.027422 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | -0.027422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026154 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= 0.225221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219712 5.978663 2 0.225530 6.136982 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= 0.225530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219715 5.978746 2 0.225533 6.137061 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.092596981985636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0024 % Double Excitation Contribution (+/-): 3.3452 % / 2.6524 % ||T1||/||T2|| : 3.9590 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 | | 0.673686 | | 3 3 | 1 1 | 61 | | 0.673686 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.073835 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.073409 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.073835 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.073409 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.117590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193910 Printed all double excitations greater than 0.048980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6767 % Double Excitation Contribution (+/-): 1.7555 % / 4.5677 % ||T1||/||T2|| : 3.8490 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 | | -0.675496 | | 3 3 | 1 1 | 61 | | 0.675496 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.072282 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.076285 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.072282 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.076285 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.127150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193573 Printed all double excitations greater than 0.050292 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219778 5.980456 Converged root to diff. -0.000063 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.098352083618565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0217 % Double Excitation Contribution (+/-): 3.3313 % / 2.6470 % ||T1||/||T2|| : 3.9657 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 | | 0.673753 | | 3 3 | 1 1 | 61 | | 0.673753 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.073735 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.073300 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.073735 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.073300 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.117215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193930 Printed all double excitations greater than 0.048901 ******************************************************************************* -------------------------- 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= 0.374315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1987134876 5.4072690579 2 0.3236302067 8.8064258966 3 0.3526914705 9.5972231115 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.119416326625384 @@ 2 2 -123.994499607489118 @@ 2 3 -123.965438343687012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8804 % Double Excitation Contribution : 10.1196 % ||T1||/||T2|| : 2.9802 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 | | -0.246946 | | 2 1 | 1 5 | 21 | | 0.898296 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.095536 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.087481 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.079751 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.147158 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.069862 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.068508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.189611 Printed all double excitations greater than 0.063623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5536 % Double Excitation Contribution : 19.4464 % ||T1||/||T2|| : 2.0353 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 | | 0.829443 | | 1 2 | 3 1 | 28 | | -0.179781 | | 2 1 | 1 4 | 16 | | 0.279723 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.103689 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.149972 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.129583 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.170819 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.210069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.179503 Printed all double excitations greater than 0.088196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6748 % Double Excitation Contribution : 28.3252 % ||T1||/||T2|| : 1.5907 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 | | -0.320239 | | 2 1 | 1 4 | 16 | | 0.728516 | | 2 1 | 1 5 | 21 | | 0.248981 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.258690 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.131914 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.235478 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.199580 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.140431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.169322 Printed all double excitations greater than 0.106443 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= 0.352691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198839 5.410687 2 0.323871 8.812978 3 0.353188 9.610738 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= 0.353188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198836 5.410589 2 0.323864 8.812799 3 0.353177 9.610424 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.964953220235046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9524 % Double Excitation Contribution : 10.0476 % ||T1||/||T2|| : 2.9921 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 | | -0.246741 | | 2 1 | 1 5 | 21 | | 0.898743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.094828 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.086651 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.079569 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.146756 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.069718 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.067755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.189687 Printed all double excitations greater than 0.063396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7994 % Double Excitation Contribution : 19.2006 % ||T1||/||T2|| : 2.0514 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 | | 0.831855 | | 1 2 | 3 1 | 28 | | -0.180234 | | 2 1 | 1 4 | 16 | | 0.276742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.102527 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.149248 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.128678 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.167920 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.209562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.179777 Printed all double excitations greater than 0.087637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9769 % Double Excitation Contribution : 28.0231 % ||T1||/||T2|| : 1.6026 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 | | -0.317394 | | 2 1 | 1 4 | 16 | | 0.731676 | | 2 1 | 1 5 | 21 | | 0.249546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.259653 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.131711 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.233367 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.196781 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.139062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.169678 Printed all double excitations greater than 0.105874 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= 0.323864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199002 5.415119 2 0.324176 8.821271 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= 0.324176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199000 5.415059 2 0.324172 8.821166 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.993957924952682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0448 % Double Excitation Contribution : 9.9552 % ||T1||/||T2|| : 3.0075 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 | | -0.246411 | | 2 1 | 1 5 | 21 | | 0.899337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.093926 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085609 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.079348 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.146237 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.069531 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.066800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.189784 Printed all double excitations greater than 0.063104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1089 % Double Excitation Contribution : 18.8911 % ||T1||/||T2|| : 2.0721 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 | | 0.834913 | | 1 2 | 3 1 | 28 | | -0.180796 | | 2 1 | 1 4 | 16 | | 0.272853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.101113 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.148293 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.127522 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.164219 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.208940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.180121 Printed all double excitations greater than 0.086928 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199646 5.432648 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199642 5.432547 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.118487363687649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3871 % Double Excitation Contribution : 9.6129 % ||T1||/||T2|| : 3.0664 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 | | -0.245365 | | 2 1 | 1 5 | 21 | | 0.901483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.090430 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.081635 | | 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.078507 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.062647 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.144227 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.068796 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.063281 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.062647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.190144 Printed all double excitations greater than 0.062009 ******************************************************************************* -------------------------- 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= 0.317644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1181890038 3.2160863927 2 0.2899113976 7.8888904272 3 0.3127043198 8.5091173905 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.199940810357489 @@ 2 2 -124.028218416581581 @@ 2 3 -124.005425494381768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8480 % Double Excitation Contribution (+/-): 0.1920 % / 0.9600 % ||T1||/||T2|| : 9.2630 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 | | 0.960647 | | 2 1 | 2 5 | 22 | | -0.219425 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.022047 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.022490 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.028042 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.030919 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.021971 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.031415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8709 % Double Excitation Contribution (+/-): 1.8206 % / 7.3084 % ||T1||/||T2|| : 3.1550 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 | | -0.238914 | | 2 1 | 1 4 | 16 | | 0.891368 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.112581 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.096190 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.108468 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.128954 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.092744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.190652 Printed all double excitations greater than 0.060429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5892 % Double Excitation Contribution (+/-): 0.9295 % / 4.4813 % ||T1||/||T2|| : 4.1811 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 | | 0.925723 | | 1 2 | 3 1 | 28 | | -0.205087 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.078644 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.063470 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.071966 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.047097 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.090494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.194514 Printed all double excitations greater than 0.046522 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= 0.312704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118197 3.216313 2 0.290016 7.891728 3 0.312738 8.510024 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.005392177092574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8494 % Double Excitation Contribution (+/-): 0.1916 % / 0.9590 % ||T1||/||T2|| : 9.2688 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 | | 0.960650 | | 2 1 | 2 5 | 22 | | -0.219433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.022032 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.022450 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027994 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.030902 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.021985 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.031381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9215 % Double Excitation Contribution (+/-): 1.8057 % / 7.2727 % ||T1||/||T2|| : 3.1647 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 | | -0.239985 | | 2 1 | 1 4 | 16 | | 0.891375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.112524 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.096023 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.107841 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.128299 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.092332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.190706 Printed all double excitations greater than 0.060261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6011 % Double Excitation Contribution (+/-): 0.9261 % / 4.4728 % ||T1||/||T2|| : 4.1860 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 | | 0.925485 | | 1 2 | 3 1 | 28 | | -0.204995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.078482 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.063300 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.071798 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.047007 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.090397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.194526 Printed all double excitations greater than 0.046471 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= 0.290016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118238 3.217433 2 0.290443 7.903361 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= 0.290443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118239 3.217435 2 0.290443 7.903364 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 -124.027686540714498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8571 % Double Excitation Contribution (+/-): 0.1898 % / 0.9531 % ||T1||/||T2|| : 9.3003 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 | | 0.960655 | | 2 1 | 2 5 | 22 | | -0.219528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.021947 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.022242 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027773 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.030846 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.022003 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.031151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1563 % Double Excitation Contribution (+/-): 1.7309 % / 7.1128 % ||T1||/||T2|| : 3.2105 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 | | -0.244546 | | 2 1 | 1 4 | 16 | | 0.891531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.112660 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.095571 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.104630 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.125116 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.089915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.190952 Printed all double excitations greater than 0.059477 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118515 3.224962 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118515 3.224963 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 -124.199614582875014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9075 % Double Excitation Contribution (+/-): 0.1784 % / 0.9141 % ||T1||/||T2|| : 9.5150 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 | | 0.960712 | | 2 1 | 2 5 | 22 | | -0.220014 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.021409 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.026413 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.030397 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.022120 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.029459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020904 ******************************************************************************* -------------------------- 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= 0.374315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1987134876 5.4072690579 2 0.3236302067 8.8064258966 3 0.3526914705 9.5972231115 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.119416326625384 @@ 3 2 -123.994499607489118 @@ 3 3 -123.965438343687012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8804 % Double Excitation Contribution : 10.1196 % ||T1||/||T2|| : 2.9802 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 | | -0.246946 | | 3 1 | 1 5 | 21 | | 0.898296 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.087481 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.095536 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.079751 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.147158 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.069862 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.068508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.189611 Printed all double excitations greater than 0.063623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5536 % Double Excitation Contribution : 19.4464 % ||T1||/||T2|| : 2.0353 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 | | 0.829443 | | 1 3 | 3 1 | 30 | | -0.179781 | | 3 1 | 1 4 | 16 | | 0.279723 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.103689 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.210069 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.129583 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.170819 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.149972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.179503 Printed all double excitations greater than 0.088196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6748 % Double Excitation Contribution : 28.3252 % ||T1||/||T2|| : 1.5907 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 | | -0.320239 | | 3 1 | 1 4 | 16 | | 0.728516 | | 3 1 | 1 5 | 21 | | 0.248981 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.258690 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.199580 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.131914 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.235478 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.140431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.169322 Printed all double excitations greater than 0.106443 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= 0.352691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198839 5.410687 2 0.323871 8.812978 3 0.353188 9.610738 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= 0.353188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198836 5.410589 2 0.323864 8.812799 3 0.353177 9.610424 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.964953220235060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9524 % Double Excitation Contribution : 10.0476 % ||T1||/||T2|| : 2.9921 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 | | -0.246741 | | 3 1 | 1 5 | 21 | | 0.898743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.086651 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.094828 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.079569 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.146756 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.069718 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.067755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.189687 Printed all double excitations greater than 0.063396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7994 % Double Excitation Contribution : 19.2006 % ||T1||/||T2|| : 2.0514 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 | | 0.831855 | | 1 3 | 3 1 | 30 | | -0.180234 | | 3 1 | 1 4 | 16 | | 0.276742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.102527 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.209562 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.128678 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.167920 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.149248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.179777 Printed all double excitations greater than 0.087637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9769 % Double Excitation Contribution : 28.0231 % ||T1||/||T2|| : 1.6026 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 | | -0.317394 | | 3 1 | 1 4 | 16 | | 0.731676 | | 3 1 | 1 5 | 21 | | 0.249546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.259653 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.196781 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.131711 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.233367 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.139062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.169678 Printed all double excitations greater than 0.105874 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= 0.323864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199002 5.415119 2 0.324176 8.821271 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= 0.324176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199000 5.415059 2 0.324172 8.821166 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.993957924952682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0448 % Double Excitation Contribution : 9.9552 % ||T1||/||T2|| : 3.0075 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 | | -0.246411 | | 3 1 | 1 5 | 21 | | 0.899337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085609 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.093926 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.079348 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.146237 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.069531 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.066800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.189784 Printed all double excitations greater than 0.063104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1089 % Double Excitation Contribution : 18.8911 % ||T1||/||T2|| : 2.0721 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 | | 0.834913 | | 1 3 | 3 1 | 30 | | -0.180796 | | 3 1 | 1 4 | 16 | | 0.272853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.101113 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.208940 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.127522 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.164219 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.148293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.180121 Printed all double excitations greater than 0.086928 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199646 5.432648 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199642 5.432547 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.118487363687649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3871 % Double Excitation Contribution : 9.6129 % ||T1||/||T2|| : 3.0664 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 | | -0.245365 | | 3 1 | 1 5 | 21 | | 0.901483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.081635 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.090430 | | 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.078507 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.062647 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.144227 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.068796 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.063281 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.062647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.190144 Printed all double excitations greater than 0.062009 ******************************************************************************* -------------------------- 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= 0.317644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1181890038 3.2160863927 2 0.2899113976 7.8888904272 3 0.3127043198 8.5091173905 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.199940810357489 @@ 3 2 -124.028218416581581 @@ 3 3 -124.005425494381768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8480 % Double Excitation Contribution (+/-): 0.1920 % / 0.9600 % ||T1||/||T2|| : 9.2630 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 | | 0.960647 | | 3 1 | 2 5 | 22 | | -0.219425 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.022047 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.028042 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.030919 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.021971 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.031415 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.022490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8709 % Double Excitation Contribution (+/-): 1.8206 % / 7.3084 % ||T1||/||T2|| : 3.1550 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 | | -0.238914 | | 3 1 | 1 4 | 16 | | 0.891368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.112581 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.128954 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.096190 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.108468 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.092744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.190652 Printed all double excitations greater than 0.060429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5892 % Double Excitation Contribution (+/-): 0.9295 % / 4.4813 % ||T1||/||T2|| : 4.1811 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 | | 0.925723 | | 1 3 | 3 1 | 30 | | -0.205087 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.090494 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.071966 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.047097 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.078644 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.063470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.194514 Printed all double excitations greater than 0.046522 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= 0.312704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118197 3.216313 2 0.290016 7.891728 3 0.312738 8.510024 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.005392177092574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8494 % Double Excitation Contribution (+/-): 0.1916 % / 0.9590 % ||T1||/||T2|| : 9.2688 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 | | 0.960650 | | 3 1 | 2 5 | 22 | | -0.219433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.022032 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027994 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.030902 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.021985 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.031381 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.022450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9215 % Double Excitation Contribution (+/-): 1.8057 % / 7.2727 % ||T1||/||T2|| : 3.1647 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 | | -0.239985 | | 3 1 | 1 4 | 16 | | 0.891375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.112524 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.128299 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.096023 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.107841 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.092332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.190706 Printed all double excitations greater than 0.060261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6011 % Double Excitation Contribution (+/-): 0.9261 % / 4.4728 % ||T1||/||T2|| : 4.1860 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 | | 0.925485 | | 1 3 | 3 1 | 30 | | -0.204995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.090397 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.071798 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.047007 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.078482 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.063300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.194526 Printed all double excitations greater than 0.046471 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= 0.290016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118238 3.217433 2 0.290443 7.903361 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= 0.290443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118239 3.217435 2 0.290443 7.903364 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 -124.027686540714498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8571 % Double Excitation Contribution (+/-): 0.1898 % / 0.9531 % ||T1||/||T2|| : 9.3003 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 | | 0.960655 | | 3 1 | 2 5 | 22 | | -0.219528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.021947 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027773 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.030846 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.022003 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.031151 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.022242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1563 % Double Excitation Contribution (+/-): 1.7309 % / 7.1128 % ||T1||/||T2|| : 3.2105 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 | | -0.244546 | | 3 1 | 1 4 | 16 | | 0.891531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.112660 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.125116 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.095571 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.104630 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.089915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.190952 Printed all double excitations greater than 0.059477 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118515 3.224962 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118515 3.224963 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 -124.199614582875014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9075 % Double Excitation Contribution (+/-): 0.1784 % / 0.9141 % ||T1||/||T2|| : 9.5150 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 | | 0.960712 | | 3 1 | 2 5 | 22 | | -0.220014 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.021409 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.026413 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.030397 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.022120 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.029459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020904 ******************************************************************************* -------------------------- 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= 0.423814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2221129016 6.0439995030 2 0.2254952868 6.1360388860 3 0.3724776407 10.1356321895 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.096016912608007 @@ 4 2 -124.092634527414887 @@ 4 3 -123.945652173536644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1027 % Double Excitation Contribution : 19.8973 % ||T1||/||T2|| : 2.0064 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 | | 0.624470 | | 3 2 | 1 1 | 11 | | 0.624470 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.145428 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.147580 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.141163 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.141163 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.147580 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.145428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.179000 Printed all double excitations greater than 0.089213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1113 % Double Excitation Contribution : 18.8887 % ||T1||/||T2|| : 2.0722 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 | | -0.628419 | | 3 2 | 1 1 | 11 | | 0.628419 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.140377 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.148324 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.140377 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.140377 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.148324 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.140377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.180124 Printed all double excitations greater than 0.086922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0178 % Double Excitation Contribution : 96.9822 % ||T1||/||T2|| : 0.1764 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 | | 0.055172 | | 3 2 | 1 1 | 11 | | 0.055172 | | 4 1 | 1 5 | 9 | | 0.154316 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.931290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.034744 Printed all double excitations greater than 0.196959 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= 0.372478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223339 6.077357 2 0.226630 6.166929 3 0.374067 10.178887 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= 0.374067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223299 6.076267 2 0.226591 6.165863 3 0.374019 10.177582 Converged root to diff. 0.000048 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.944110553753120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6955 % Double Excitation Contribution : 19.3045 % ||T1||/||T2|| : 2.0445 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 | | 0.626863 | | 3 2 | 1 1 | 11 | | 0.626863 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.142119 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.145539 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.137676 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.137676 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.145539 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.142119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.179661 Printed all double excitations greater than 0.087874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7151 % Double Excitation Contribution : 18.2849 % ||T1||/||T2|| : 2.1140 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 | | -0.630841 | | 3 2 | 1 1 | 11 | | 0.630841 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.136709 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.146369 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.136709 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.136709 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.146369 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.136709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.180793 Printed all double excitations greater than 0.085522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0542 % Double Excitation Contribution : 96.9458 % ||T1||/||T2|| : 0.1775 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 | | 0.055697 | | 3 2 | 1 1 | 11 | | 0.055697 | | 4 1 | 1 5 | 9 | | 0.155170 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.931196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.034953 Printed all double excitations greater than 0.196922 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= 0.226591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226292 6.157707 2 0.229371 6.241506 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= 0.229371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226244 6.156407 2 0.229326 6.240276 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.088803893600570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1226 % Double Excitation Contribution : 17.8774 % ||T1||/||T2|| : 2.1433 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 | | 0.632592 | | 3 2 | 1 1 | 11 | | 0.632592 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.133969 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.140382 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.129138 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.129138 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.140382 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.133969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.181243 Printed all double excitations greater than 0.084563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1608 % Double Excitation Contribution : 16.8392 % ||T1||/||T2|| : 2.2223 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 | | -0.636605 | | 3 2 | 1 1 | 11 | | 0.636605 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.127755 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.141403 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.127755 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.127755 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.141403 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.127755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.182385 Printed all double excitations greater than 0.082071 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226297 6.157847 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.091833112306290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1484 % Double Excitation Contribution : 17.8516 % ||T1||/||T2|| : 2.1452 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 | | 0.632693 | | 3 2 | 1 1 | 11 | | 0.632693 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.133809 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.140310 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.128971 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.128971 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.140310 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.133809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.181272 Printed all double excitations greater than 0.084502 ******************************************************************************* -------------------------- 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= 0.387441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2228809281 6.0648985667 2 0.2242141583 6.1011776079 3 0.3183079196 8.6615990978 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.095248886125006 @@ 4 2 -124.093915655850793 @@ 4 3 -123.999821894575319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9941 % Double Excitation Contribution (+/-): 1.9109 % / 5.0950 % ||T1||/||T2|| : 3.6433 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 | | 0.672805 | | 3 2 | 1 1 | 11 | | 0.672805 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.072190 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.075703 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.079626 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.067496 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.067496 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.075703 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.079626 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.072190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.192867 Printed all double excitations greater than 0.052937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4260 % Double Excitation Contribution (+/-): 1.9705 % / 5.6036 % ||T1||/||T2|| : 3.4933 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 | | -0.670886 | | 3 2 | 1 1 | 11 | | 0.670886 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.075796 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.076490 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.080006 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.068760 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.068760 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.076490 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.080006 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.075796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.192277 Printed all double excitations greater than 0.055042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3115 % Double Excitation Contribution (+/-): 11.3515 % / 84.3370 % ||T1||/||T2|| : 0.2123 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 | | -0.144991 | | 3 2 | 1 1 | 11 | | 0.144991 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.318389 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.851414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.041528 Printed all double excitations greater than 0.195641 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= 0.318308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224102 6.098119 2 0.225603 6.138972 3 0.321031 8.735694 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= 0.321031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224040 6.096442 2 0.225539 6.137229 3 0.320928 8.732892 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= 0.320928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224039 6.096415 2 0.225538 6.137204 3 0.320932 8.732998 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.997198021823081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3028 % Double Excitation Contribution (+/-): 1.8411 % / 4.8561 % ||T1||/||T2|| : 3.7325 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 | | 0.674023 | | 3 2 | 1 1 | 11 | | 0.674023 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.069468 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.074170 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.078170 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.064587 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.064587 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.074170 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.078170 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.069468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193187 Printed all double excitations greater than 0.051758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7496 % Double Excitation Contribution (+/-): 1.8951 % / 5.3553 % ||T1||/||T2|| : 3.5766 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 | | -0.672168 | | 3 2 | 1 1 | 11 | | 0.672168 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.073285 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.074880 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.078494 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.065952 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.065952 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.074880 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.078494 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.073285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192613 Printed all double excitations greater than 0.053853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3627 % Double Excitation Contribution (+/-): 11.1489 % / 84.4884 % ||T1||/||T2|| : 0.2136 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 | | -0.145884 | | 3 2 | 1 1 | 11 | | 0.145884 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.315468 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.853142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.041774 Printed all double excitations greater than 0.195589 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= 0.225538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225533 6.137052 2 0.227238 6.183457 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= 0.227238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225505 6.136305 2 0.227204 6.182526 Converged root to diff. 0.000034 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.090926154401018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6706 % Double Excitation Contribution (+/-): 1.7564 % / 4.5730 % ||T1||/||T2|| : 3.8470 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 | | 0.675478 | | 3 2 | 1 1 | 11 | | 0.675478 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.066184 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.072292 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.076308 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.061105 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.061105 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.072292 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.076308 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.066184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193567 Printed all double excitations greater than 0.050317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1364 % Double Excitation Contribution (+/-): 1.8047 % / 5.0590 % ||T1||/||T2|| : 3.6837 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 | | -0.673702 | | 3 2 | 1 1 | 11 | | 0.673702 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.070222 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.072924 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.076544 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.062579 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.062579 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.072924 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.076544 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.070222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193014 Printed all double excitations greater than 0.052397 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225537 6.137180 Converged root to diff. -0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.092592607681638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6755 % Double Excitation Contribution (+/-): 1.7553 % / 4.5692 % ||T1||/||T2|| : 3.8486 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 | | 0.675494 | | 3 2 | 1 1 | 11 | | 0.675494 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.066141 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.072273 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.076283 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.061067 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.061067 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.072273 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.076283 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.066141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193572 Printed all double excitations greater than 0.050297 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0211704098 Total MP2 energy: -124.2886497281 Total CC2 energy: -124.3019905298 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2123076 | 5.77718 | 46596.122 | 90.76 | | ^1A1 | 2 | 0.2133427 | 5.80535 | 46823.318 | 87.64 | | ^1A1 | 3 | 0.3620091 | 9.85077 | 79451.803 | 94.55 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2053586 | 5.58809 | 45071.002 | 96.44 | | ^3A1 | 2 | 0.2110016 | 5.74165 | 46309.501 | 96.16 | | ^3A1 | 3 | 0.2474749 | 6.73413 | 54314.463 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1970228 | 5.36126 | 43241.500 | 94.02 | | ^1B1 | 2 | 0.3331924 | 9.06663 | 73127.273 | 91.73 | | ^1B1 | 3 | 0.3738588 | 10.17322 | 82052.525 | 92.72 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1076214 | 2.92853 | 23620.173 | 99.39 | | ^3B1 | 2 | 0.2991401 | 8.14002 | 65653.666 | 97.22 | | ^3B1 | 3 | 0.3176279 | 8.64309 | 69711.259 | 97.37 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1970228 | 5.36126 | 43241.500 | 94.02 | | ^1B2 | 2 | 0.3331924 | 9.06663 | 73127.273 | 91.73 | | ^1B2 | 3 | 0.3738588 | 10.17322 | 82052.525 | 92.72 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1076214 | 2.92853 | 23620.173 | 99.39 | | ^3B2 | 2 | 0.2991401 | 8.14002 | 65653.666 | 97.22 | | ^3B2 | 3 | 0.3176279 | 8.64309 | 69711.259 | 97.37 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2123081 | 5.77720 | 46596.236 | 88.07 | | ^1A2 | 2 | 0.2145260 | 5.83755 | 47083.020 | 88.93 | | ^1A2 | 3 | 0.6191928 | 16.84909 | 135897.112 | 87.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2110006 | 5.74162 | 46309.285 | 96.16 | | ^3A2 | 2 | 0.2136494 | 5.81370 | 46890.633 | 95.86 | | ^3A2 | 3 | 0.6206057 | 16.88754 | 136207.213 | 95.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0896829752 2 ^1A1 -124.0886477918 3 ^1A1 -123.9399814774 1 ^3A1 -124.0966319324 2 ^3A1 -124.0909889176 3 ^3A1 -124.0545156248 1 ^1B1 -124.1049677591 2 ^1B1 -123.9687981530 3 ^1B1 -123.9281317132 1 ^3B1 -124.1943691036 2 ^3B1 -124.0028504139 3 ^3B1 -123.9843626608 1 ^1B2 -124.1049677591 2 ^1B2 -123.9687981530 3 ^1B2 -123.9281317132 1 ^3B2 -124.1943691036 2 ^3B2 -124.0028504139 3 ^3B2 -123.9843626608 1 ^1A2 -124.0896824530 2 ^1A2 -124.0874645058 3 ^1A2 -123.6827977238 1 ^3A2 -124.0909898996 2 ^3A2 -124.0883410834 3 ^3A2 -123.6813847981 Total SCF energy: -124.0211704098 Total RSTAR energy: -124.3019905298 Total CCSD energy: -124.3056406581 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2447789 | 6.66077 | 53722.761 | 92.38 | | ^1A1 | 2 | 0.2669294 | 7.26352 | 58584.234 | 92.52 | | ^1A1 | 3 | 0.3781075 | 10.28883 | 82985.005 | 91.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2313682 | 6.29585 | 50779.458 | 97.39 | | ^3A1 | 2 | 0.2402714 | 6.53812 | 52733.476 | 97.23 | | ^3A1 | 3 | 0.2499294 | 6.80092 | 54853.152 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2018629 | 5.49297 | 44303.796 | 93.16 | | ^1B1 | 2 | 0.3320273 | 9.03492 | 72871.562 | 90.97 | | ^1B1 | 3 | 0.3743147 | 10.18562 | 82152.576 | 86.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1166313 | 3.17370 | 25597.621 | 99.25 | | ^3B1 | 2 | 0.3031308 | 8.24861 | 66529.520 | 97.08 | | ^3B1 | 3 | 0.3176435 | 8.64352 | 69714.690 | 97.37 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2018629 | 5.49297 | 44303.796 | 93.16 | | ^1B2 | 2 | 0.3320273 | 9.03492 | 72871.562 | 90.97 | | ^1B2 | 3 | 0.3743147 | 10.18562 | 82152.576 | 86.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1166313 | 3.17370 | 25597.621 | 99.25 | | ^3B2 | 2 | 0.3031308 | 8.24861 | 66529.520 | 97.08 | | ^3B2 | 3 | 0.3176435 | 8.64352 | 69714.690 | 97.37 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2447760 | 6.66069 | 53722.130 | 91.32 | | ^1A2 | 2 | 0.2467529 | 6.71449 | 54156.004 | 92.34 | | ^1A2 | 3 | 0.4238136 | 11.53255 | 93016.325 | 4.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2402680 | 6.53802 | 52732.726 | 97.23 | | ^3A2 | 2 | 0.2440321 | 6.64045 | 53558.845 | 96.89 | | ^3A2 | 3 | 0.3874407 | 10.54280 | 85033.394 | 4.59 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0608617465 2 ^1A1 -124.0387112465 3 ^1A1 -123.9275331502 1 ^3A1 -124.0742724210 2 ^3A1 -124.0653692620 3 ^3A1 -124.0557113071 1 ^1B1 -124.1037777094 2 ^1B1 -123.9736133861 3 ^1B1 -123.9313259753 1 ^3B1 -124.1890093144 2 ^3B1 -124.0025098584 3 ^3B1 -123.9879971558 1 ^1B2 -124.1037777094 2 ^1B2 -123.9736133861 3 ^1B2 -123.9313259753 1 ^3B2 -124.1890093144 2 ^3B2 -124.0025098584 3 ^3B2 -123.9879971558 1 ^1A2 -124.0608646194 2 ^1A2 -124.0588877462 3 ^1A2 -123.8818270951 1 ^3A2 -124.0653726779 2 ^3A2 -124.0616086011 3 ^3A2 -123.9182000018 Total SCF energy: -124.0211704098 Total RSTAR energy: -124.3056406581 Total CC3 energy: -124.3181298142 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2262940 | 6.15777 | 49665.799 | 85.29 | | ^1A1 | 2 | 0.2343547 | 6.37712 | 51434.912 | 80.77 | | ^1A1 | 3 | 0.3676135 | 10.00327 | 80681.833 | 86.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2197777 | 5.98046 | 48235.636 | 94.02 | | ^3A1 | 2 | 0.2255328 | 6.13706 | 49498.735 | 93.68 | | ^3A1 | 3 | 0.2475245 | 6.73549 | 54325.356 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1996425 | 5.43255 | 43816.453 | 90.39 | | ^1B1 | 2 | 0.3241719 | 8.82117 | 71147.505 | 81.11 | | ^1B1 | 3 | 0.3531766 | 9.61042 | 77513.302 | 71.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1185152 | 3.22496 | 26011.086 | 98.91 | | ^3B1 | 2 | 0.2904433 | 7.90336 | 63744.930 | 91.16 | | ^3B1 | 3 | 0.3127376 | 8.51002 | 68637.977 | 94.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1996425 | 5.43255 | 43816.453 | 90.39 | | ^1B2 | 2 | 0.3241719 | 8.82117 | 71147.505 | 81.11 | | ^1B2 | 3 | 0.3531766 | 9.61042 | 77513.302 | 71.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1185152 | 3.22496 | 26011.086 | 98.91 | | ^3B2 | 2 | 0.2904433 | 7.90336 | 63744.930 | 91.16 | | ^3B2 | 3 | 0.3127376 | 8.51002 | 68637.977 | 94.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2262967 | 6.15785 | 49666.385 | 82.15 | | ^1A2 | 2 | 0.2293259 | 6.24028 | 50331.221 | 83.16 | | ^1A2 | 3 | 0.3740193 | 10.17758 | 82087.739 | 3.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2255372 | 6.13718 | 49499.695 | 93.68 | | ^3A2 | 2 | 0.2272037 | 6.18253 | 49865.439 | 93.14 | | ^3A2 | 3 | 0.3209318 | 8.73300 | 70436.386 | 4.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0918357829 2 ^1A1 -124.0837751097 3 ^1A1 -123.9505163322 1 ^3A1 -124.0983520836 2 ^3A1 -124.0925969820 3 ^3A1 -124.0706052793 1 ^1B1 -124.1184873637 2 ^1B1 -123.9939579250 3 ^1B1 -123.9649532202 1 ^3B1 -124.1996145829 2 ^3B1 -124.0276865407 3 ^3B1 -124.0053921771 1 ^1B2 -124.1184873637 2 ^1B2 -123.9939579250 3 ^1B2 -123.9649532202 1 ^3B2 -124.1996145829 2 ^3B2 -124.0276865407 3 ^3B2 -124.0053921771 1 ^1A2 -124.0918331123 2 ^1A2 -124.0888038936 3 ^1A2 -123.9441105538 1 ^3A2 -124.0925926077 2 ^3A2 -124.0909261544 3 ^3A2 -123.9971980218 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1723.009 228.990 Date and time (Linux) : Wed Oct 9 15:38:31 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 28 minutes 43 seconds Total wall time used in DALTON: 3 minutes 49 seconds Date and time (Linux) : Wed Oct 9 15:38:31 2019 Host name : nazare078.cluster