************************************************************************ *************** 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 15:32:58 2019 Host name : nazare079.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 2.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.95389468 Isotope 1 5 : 0.00000000 0.00000000 -1.64610532 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6461053207 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9538946793 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 : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.194506 0.000000 1.000000 0.000000 IC 13.194506 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38302.23 MHz ( 1.277625 cm-1) @ Nuclear repulsion energy : 17.307692307692 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 0.35452551 0.90111391 3.00579245 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.08 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 -26.384203 -7.700657 -1.704983 -0.801002 -0.404147 -0.190108 Huckel EWMO eigenvalues for symmetry : 2 -0.761039 -0.278861 Huckel EWMO eigenvalues for symmetry : 3 -0.761039 -0.278861 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:32:58 2019 Host name : nazare079.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 -123.975762683 1.33D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.996871 @ MULPOP B 0.39; F -0.39; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.088383406 3.50D-01 -1.13D-01 5 1 1 0 Virial theorem: -V/T = 2.004958 @ MULPOP B 0.21; F -0.21; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.097987973 1.61D-01 -9.60D-03 5 1 1 0 Virial theorem: -V/T = 2.000528 @ MULPOP B 0.25; F -0.25; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.099807279 4.92D-02 -1.82D-03 5 1 1 0 Virial theorem: -V/T = 2.002620 @ MULPOP B 0.23; F -0.23; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.100080129 1.39D-02 -2.73D-04 5 1 1 0 Virial theorem: -V/T = 2.002161 @ MULPOP B 0.23; F -0.23; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.100112892 2.33D-03 -3.28D-05 5 1 1 0 Virial theorem: -V/T = 2.002165 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 7 -124.100113636 2.32D-04 -7.45D-07 5 1 1 0 Virial theorem: -V/T = 2.002178 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 8 -124.100113647 3.44D-05 -1.05D-08 5 1 1 0 Virial theorem: -V/T = 2.002176 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 9 -124.100113647 4.25D-06 -1.26D-10 5 1 1 0 Virial theorem: -V/T = 2.002176 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 10 -124.100113647 6.22D-07 -1.48D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.100113647130 6.22D-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 -26.35458034 -7.74259335 -1.64510202 -0.80358750 -0.41722937 0.23392873 0.43954114 0.63308125 0.87695295 1.11714496 1.64890113 1.67910469 2.29220002 3.94293103 4.35999999 8.08685195 2 B1 -0.69972498 0.08605979 0.46561390 0.99089425 1.54890288 4.08539784 3 B2 -0.69972498 0.08605979 0.46561390 0.99089425 1.54890288 4.08539784 4 A2 0.87695295 3.94293103 E(LUMO) : 0.08605979 au (symmetry 2) - E(HOMO) : -0.41722937 au (symmetry 1) ------------------------------------------ gap : 0.50328916 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.031 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.100113647130 @ Nuclear repulsion: 17.307692307692 @ Electronic energy: -141.407805954822 @ Final gradient norm: 0.000000622442 Date and time (Linux) : Wed Oct 9 15:32:58 2019 Host name : nazare079.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 0.0002 1.0007 -0.0148 -0.0023 0.0031 0.0801 0.5894 2 B :s 0.0007 0.0054 0.1585 -0.5050 -0.7915 0.1109 2.5788 3 B :s 0.0001 0.0002 -0.0687 0.2378 -0.1397 -0.7890 -3.4566 4 B :pz 0.0008 0.0077 0.1425 -0.3034 0.5031 -0.2371 -0.6115 5 B :pz 0.0000 -0.0040 -0.0636 0.1747 -0.1084 -1.0343 0.6642 6 B :dxx -0.0000 -0.0014 -0.0095 0.0102 -0.0078 0.0106 0.1779 7 B :dyy -0.0000 -0.0014 -0.0095 0.0102 -0.0078 0.0106 0.1779 8 B :dzz 0.0002 0.0006 0.0184 -0.0327 0.0302 0.0040 0.1946 9 F :s 1.0006 0.0003 -0.0038 0.0016 0.0007 -0.0337 0.0013 10 F :s 0.0037 0.0020 0.9414 0.2261 0.0816 0.2000 0.0434 11 F :s -0.0023 -0.0056 -0.0365 0.1043 0.0148 0.7254 0.0447 12 F :pz -0.0011 -0.0016 -0.0906 0.8394 -0.2640 -0.1543 0.0818 13 F :pz 0.0013 0.0034 0.0218 -0.0488 -0.0004 -0.1168 0.0259 14 F :dxx -0.0006 0.0002 -0.0012 0.0021 -0.0014 -0.0164 -0.0016 15 F :dyy -0.0006 0.0002 -0.0012 0.0021 -0.0014 -0.0164 -0.0016 16 F :dzz -0.0006 0.0003 0.0067 -0.0146 0.0031 -0.0114 -0.0028 Orbital 8 9 10 11 12 13 14 1 B :s 0.2638 -0.0000 0.3452 0.1973 0.1324 -0.2477 0.0000 2 B :s 1.3656 -0.0000 1.7625 -0.5136 1.9708 -0.7474 0.0000 3 B :s -1.4309 0.0000 -0.7038 -1.0392 0.0720 0.0448 -0.0000 4 B :pz 1.4727 -0.0000 1.5327 0.5659 -0.5313 -1.3750 0.0000 5 B :pz -1.4443 0.0000 -0.6138 -0.5291 0.0234 0.0730 0.0000 6 B :dxx 0.1509 -0.4993 -0.3766 0.5771 -0.4579 0.0067 -0.0378 7 B :dyy 0.1509 0.4993 -0.3766 0.5771 -0.4579 0.0067 0.0378 8 B :dzz -0.2160 -0.0000 0.6490 0.3255 -1.0654 -0.4868 -0.0000 9 F :s -0.0465 -0.0000 -0.0280 -0.0890 -0.0040 -0.7391 0.0000 10 F :s -0.2657 -0.0000 -0.4344 -0.3962 0.0649 -2.9041 0.0000 11 F :s 0.4977 0.0000 -0.8147 0.5034 0.7341 5.0541 -0.0000 12 F :pz 0.5567 -0.0000 -0.1462 -1.0525 -0.7856 0.1816 0.0000 13 F :pz -0.0770 -0.0000 1.2971 1.5990 0.4561 -1.1665 -0.0000 14 F :dxx -0.0203 -0.0101 -0.0179 -0.0267 -0.0117 -0.1089 0.5007 15 F :dyy -0.0203 0.0101 -0.0179 -0.0267 -0.0117 -0.1089 -0.5007 16 F :dzz 0.0105 0.0000 0.0118 -0.0164 0.0307 -0.2350 -0.0000 Orbital 15 1 B :s -0.2646 2 B :s -1.1794 3 B :s 0.6557 4 B :pz -1.1203 5 B :pz 0.4657 6 B :dxx 0.0754 7 B :dyy 0.0754 8 B :dzz -0.2673 9 F :s -0.2435 10 F :s -0.9715 11 F :s 1.7494 12 F :pz 0.1213 13 F :pz -0.7876 14 F :dxx -0.2994 15 F :dyy -0.2994 16 F :dzz 0.5985 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.1774 -0.6580 1.6850 0.0047 -0.1732 0.1924 2 B :px 0.0324 -0.4230 -1.7786 -0.1312 -0.2130 -0.0524 3 B :dxz -0.0453 -0.0022 0.0178 -1.0805 -0.4252 0.2839 4 F :px -0.9286 0.2881 -0.0669 0.3870 -1.3103 0.0998 5 F :px -0.0152 0.1098 0.0491 0.0791 1.9149 -0.2702 6 F :dxz 0.0151 0.0062 -0.0165 0.0285 0.0436 1.0211 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.1774 -0.6580 1.6850 0.0047 -0.1732 0.1924 2 B :py 0.0324 -0.4230 -1.7786 -0.1312 -0.2130 -0.0524 3 B :dyz -0.0453 -0.0022 0.0178 -1.0805 -0.4252 0.2839 4 F :py -0.9286 0.2881 -0.0669 0.3870 -1.3103 0.0998 5 F :py -0.0152 0.1098 0.0491 0.0791 1.9149 -0.2702 6 F :dyz 0.0151 0.0062 -0.0165 0.0285 0.0436 1.0211 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9987 -0.0756 2 F :dxy -0.0202 1.0013 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 15:32:58 2019 Host name : nazare079.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 : -124.3625528944344154 Iter. 1: Coupled cluster CC2 energy : -124.3621111267565311 Iter. 2: Coupled cluster CC2 energy : -124.3668455938434647 Iter. 3: Coupled cluster CC2 energy : -124.3689998628666018 Iter. 4: Coupled cluster CC2 energy : -124.3690757066696051 Iter. 5: Coupled cluster CC2 energy : -124.3690636291172780 Iter. 6: Coupled cluster CC2 energy : -124.3690679163107689 Iter. 7: Coupled cluster CC2 energy : -124.3690694658673124 Iter. 8: Coupled cluster CC2 energy : -124.3690687271266029 Iter. 9: Coupled cluster CC2 energy : -124.3690686960796370 Iter. 10: Coupled cluster CC2 energy : -124.3690687562071986 Iter. 11: Coupled cluster CC2 energy : -124.3690687506791335 CC2 energy converged to within 0.10D-07 is -124.369068750679 Final 2-norm of the CC vector function: 4.04507398D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1001136471 Total MP2 energy: -124.3625528944 Total CC2 energy: -124.3690687507 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3804603828 10.3528536535 2 0.3838037124 10.4438302781 3 0.4352000765 11.8423964891 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.988608367861161 @@ 1 2 -123.985265038323860 @@ 1 3 -123.933868674208171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4042 % Double Excitation Contribution : 5.5958 % ||T1||/||T2|| : 4.1074 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 | | 0.673617 | | 3 3 | 1 1 | 61 | | -0.673617 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 4 | 56 36 | 1576 | 0.052479 | | 3 1 3 1 | 1 3 1 4 | 61 36 | 1866 | -0.052479 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.092503 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.092503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194324 Printed all double excitations greater than 0.047311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3363 % Double Excitation Contribution : 4.6637 % ||T1||/||T2|| : 4.5213 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 | | 0.759697 | | 2 2 | 1 1 | 56 | | 0.416426 | | 3 3 | 1 1 | 61 | | 0.416426 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.060278 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.044906 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.044906 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.058295 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.097120 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.058295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195281 Printed all double excitations greater than 0.043191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4646 % Double Excitation Contribution : 6.5354 % ||T1||/||T2|| : 3.7817 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 | | -0.539322 | | 2 2 | 1 1 | 56 | | 0.547504 | | 3 3 | 1 1 | 61 | | 0.547504 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.080527 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.134155 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.080527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.193354 Printed all double excitations greater than 0.051129 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3355977378 9.1320789825 2 0.3591443723 9.7728155028 3 0.3709071358 10.0928965793 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.033471012907128 @@ 1 2 -124.009924378330112 @@ 1 3 -123.998161614849735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4081 % Double Excitation Contribution (+/-): 0.2023 % / 0.3896 % ||T1||/||T2|| : 12.9594 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 | | 0.934082 | | 1 1 | 3 5 | 47 | | -0.250739 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.024055 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.015689 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.015689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1011 % Double Excitation Contribution (+/-): 0.9931 % / 0.9057 % ||T1||/||T2|| : 7.1877 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 | | 0.669639 | | 3 3 | 1 1 | 61 | | 0.669639 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.066844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8729 % Double Excitation Contribution (+/-): 0.5767 % / 1.5503 % ||T1||/||T2|| : 6.7833 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 | | -0.684643 | | 3 3 | 1 1 | 61 | | 0.684643 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.077154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197862 Printed all double excitations greater than 0.029169 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2366389311 6.4392728724 2 0.4980047588 13.5513988292 3 0.5464123201 14.8686355788 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.132429819609769 @@ 2 2 -123.871063991913232 @@ 2 3 -123.822656430597902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3279 % Double Excitation Contribution : 2.6721 % ||T1||/||T2|| : 6.0352 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 | | 0.959144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.041647 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.035335 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052907 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.047262 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.046481 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.044680 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.046481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.032693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4655 % Double Excitation Contribution : 6.5345 % ||T1||/||T2|| : 3.7820 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 | | 0.922067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.075712 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.101379 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.092184 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.066200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.193355 Printed all double excitations greater than 0.051125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0612 % Double Excitation Contribution : 3.9388 % ||T1||/||T2|| : 4.9384 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 | | 0.578469 | | 2 1 | 2 5 | 22 | | 0.768405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.103866 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.071759 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.058708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039693 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1202651837 3.2725821206 2 0.4646890731 12.6448329064 3 0.5256507995 14.3036858660 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.248803566985444 @@ 2 2 -123.904379677576244 @@ 2 3 -123.843417951158585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7102 % Double Excitation Contribution (+/-): 0.0653 % / 0.2244 % ||T1||/||T2|| : 18.5506 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 | | 0.961925 | | 2 1 | 2 5 | 22 | | -0.259883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.016588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199710 Printed all double excitations greater than 0.010766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9069 % Double Excitation Contribution (+/-): 0.6479 % / 1.4452 % ||T1||/||T2|| : 6.8394 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 | | 0.946509 | | 2 1 | 2 4 | 17 | | -0.219798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.034908 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.048159 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.044574 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.048826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0603 % Double Excitation Contribution (+/-): 0.2451 % / 0.6946 % ||T1||/||T2|| : 10.2672 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 | | 0.600248 | | 2 1 | 2 5 | 22 | | 0.754756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.033489 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.025305 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.029600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019388 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2366389311 6.4392728724 2 0.4980047588 13.5513988292 3 0.5464123201 14.8686355788 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.132429819609769 @@ 3 2 -123.871063991913232 @@ 3 3 -123.822656430597917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3279 % Double Excitation Contribution : 2.6721 % ||T1||/||T2|| : 6.0352 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 | | 0.959144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.035335 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.041647 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052907 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.047262 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.046481 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.044680 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.046481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.032693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4655 % Double Excitation Contribution : 6.5345 % ||T1||/||T2|| : 3.7820 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 | | 0.922067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.075712 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.092184 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.101379 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.066200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.193355 Printed all double excitations greater than 0.051125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0612 % Double Excitation Contribution : 3.9388 % ||T1||/||T2|| : 4.9384 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 | | 0.578469 | | 3 1 | 2 5 | 22 | | 0.768405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.103866 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.058708 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.071759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039693 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1202651837 3.2725821206 2 0.4646890731 12.6448329064 3 0.5256507995 14.3036858660 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.248803566985444 @@ 3 2 -123.904379677576244 @@ 3 3 -123.843417951158600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7102 % Double Excitation Contribution (+/-): 0.0653 % / 0.2244 % ||T1||/||T2|| : 18.5506 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 | | 0.961925 | | 3 1 | 2 5 | 22 | | -0.259883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.016588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199710 Printed all double excitations greater than 0.010766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9069 % Double Excitation Contribution (+/-): 0.6479 % / 1.4452 % ||T1||/||T2|| : 6.8394 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 | | 0.946509 | | 3 1 | 2 4 | 17 | | -0.219798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.034908 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.048826 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.048159 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.044574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0603 % Double Excitation Contribution (+/-): 0.2451 % / 0.6946 % ||T1||/||T2|| : 10.2672 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 | | 0.600248 | | 3 1 | 2 5 | 22 | | 0.754756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.029600 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.033489 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.025305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019388 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3804606512 10.3528609556 2 0.3809762398 10.3668908359 3 0.7548518711 20.5405642862 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.988608099515076 @@ 4 2 -123.988092510885593 @@ 4 3 -123.614216879576901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7111 % Double Excitation Contribution : 7.2889 % ||T1||/||T2|| : 3.5665 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 | | 0.667549 | | 3 2 | 1 1 | 11 | | 0.667549 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.095508 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.087828 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.087828 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.095508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.192573 Printed all double excitations greater than 0.053996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3866 % Double Excitation Contribution : 6.6134 % ||T1||/||T2|| : 3.7578 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 | | 0.669759 | | 3 2 | 1 1 | 11 | | -0.669759 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 3 4 | 6 35 | 2130 | -0.052111 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.084128 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.084128 | | 3 1 2 1 | 1 7 1 5 | 11 51 | 2455 | 0.052111 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.084128 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.084128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193274 Printed all double excitations greater than 0.051433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9371 % Double Excitation Contribution : 8.0629 % ||T1||/||T2|| : 3.3768 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 | | 0.664629 | | 3 2 | 2 1 | 12 | | 0.664629 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 5 1 4 | 11 38 | 2195 | 0.059127 | | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.095458 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.088339 | | 2 1 3 1 | 1 10 1 5 | 16 54 | 2520 | 0.059127 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.088339 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.095458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.191768 Printed all double excitations greater than 0.056790 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3709104427 10.0929865638 2 0.3796164452 10.3298889437 3 0.7560167778 20.5722630090 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.998158307979324 @@ 4 2 -123.989452305443535 @@ 4 3 -123.613051972912345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8731 % Double Excitation Contribution (+/-): 0.5767 % / 1.5502 % ||T1||/||T2|| : 6.7835 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 | | 0.684644 | | 3 2 | 1 1 | 11 | | 0.684644 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.040542 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.036607 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.036607 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.040542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197862 Printed all double excitations greater than 0.029168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6350 % Double Excitation Contribution (+/-): 0.5998 % / 1.7652 % ||T1||/||T2|| : 6.4253 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 | | -0.684926 | | 3 2 | 1 1 | 11 | | 0.684926 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.046908 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.039011 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.039011 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.046908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197621 Printed all double excitations greater than 0.030757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1531 % Double Excitation Contribution (+/-): 0.8282 % / 2.0187 % ||T1||/||T2|| : 5.8417 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 | | 0.683121 | | 3 2 | 2 1 | 12 | | 0.683121 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.036148 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.047930 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.044268 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.036148 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.044268 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.047930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033746 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 : -124.3690687506791335 Iter. 1: Coupled cluster CCSD energy : -124.3678982648444276 Iter. 2: Coupled cluster CCSD energy : -124.3762001395264605 Iter. 3: Coupled cluster CCSD energy : -124.3784300333793453 Iter. 4: Coupled cluster CCSD energy : -124.3781144101552769 Iter. 5: Coupled cluster CCSD energy : -124.3781116982484320 Iter. 6: Coupled cluster CCSD energy : -124.3780615836490995 Iter. 7: Coupled cluster CCSD energy : -124.3780552913199102 Iter. 8: Coupled cluster CCSD energy : -124.3780539288286491 Iter. 9: Coupled cluster CCSD energy : -124.3780542484896188 Iter. 10: Coupled cluster CCSD energy : -124.3780539368337372 Iter. 11: Coupled cluster CCSD energy : -124.3780539743167566 Iter. 12: Coupled cluster CCSD energy : -124.3780539571341279 Iter. 13: Coupled cluster CCSD energy : -124.3780539527247839 CCSD energy converged to within 0.10D-07 is -124.378053952725 Final 2-norm of the CC vector function: 1.87933997D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1001136471 Total RSTAR energy: -124.3690687507 Total CCSD energy: -124.3780539527 +--------------------------------------------+ ! 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 0.3831721680 10.4266450815 2 0.3942962537 10.7293468529 3 0.4506928767 12.2639770288 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.994881784742375 @@ 1 2 -123.983757698989862 @@ 1 3 -123.927361076016780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7461 % Double Excitation Contribution : 13.2539 % ||T1||/||T2|| : 2.5583 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 | | 0.643175 | | 3 3 | 1 1 | 61 | | -0.643175 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.171200 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.091392 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.171200 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.091392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.186275 Printed all double excitations greater than 0.072812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7221 % Double Excitation Contribution : 5.2779 % ||T1||/||T2|| : 4.2364 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 | | 0.881204 | | 2 2 | 1 1 | 56 | | 0.273174 | | 3 3 | 1 1 | 61 | | 0.273174 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.054164 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.099476 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065895 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.055369 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.055369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194651 Printed all double excitations greater than 0.045947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.9081 % Double Excitation Contribution : 76.0919 % ||T1||/||T2|| : 0.5605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.227667 | | 2 2 | 1 1 | 56 | | 0.299628 | | 3 3 | 1 1 | 61 | | -0.299628 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.534448 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.280442 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.534448 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.280442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.097792 Printed all double excitations greater than 0.174461 -------------------------- 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 0.3437349463 9.3535036903 2 0.3653219951 9.9409171678 3 0.3798096235 10.3351455917 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.034319006420304 @@ 1 2 -124.012731957669786 @@ 1 3 -123.998244329223397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0636 % Double Excitation Contribution (+/-): 0.2080 % / 0.7283 % ||T1||/||T2|| : 10.2856 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 | | 0.946735 | | 1 1 | 3 5 | 47 | | -0.253160 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.033892 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.025855 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.020057 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.020057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0332 % Double Excitation Contribution (+/-): 0.7949 % / 1.1719 % ||T1||/||T2|| : 7.0600 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 | | 0.676663 | | 3 3 | 1 1 | 61 | | 0.676663 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030508 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030508 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.047468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9163 % Double Excitation Contribution (+/-): 0.5381 % / 1.5457 % ||T1||/||T2|| : 6.8550 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 | | -0.683745 | | 3 3 | 1 1 | 61 | | 0.683745 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.030261 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.030261 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.058136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197905 Printed all double excitations greater than 0.028870 ******************************************************************************* -------------------------- 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 0.2374676584 6.4618236898 2 0.5036886748 13.7060660531 3 0.5376203928 14.6293950663 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.140586294336742 @@ 2 2 -123.874365277889723 @@ 2 3 -123.840433559973661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9119 % Double Excitation Contribution : 5.0881 % ||T1||/||T2|| : 4.3190 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 | | 0.946739 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.102733 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.085995 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064774 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058828 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.194845 Printed all double excitations greater than 0.045114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1091 % Double Excitation Contribution : 10.8909 % ||T1||/||T2|| : 2.8604 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 | | 0.882560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083508 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.090286 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.068061 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.154937 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.082420 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.072496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.188795 Printed all double excitations greater than 0.066003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6838 % Double Excitation Contribution : 12.3162 % ||T1||/||T2|| : 2.6682 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 | | 0.297174 | | 2 1 | 2 5 | 22 | | 0.855243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.116736 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.266995 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.114916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.187279 Printed all double excitations greater than 0.070189 ******************************************************************************* -------------------------- 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 0.1286468087 3.5006577403 2 0.4725109377 12.8576766689 3 0.5279184203 14.3653909668 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.249407143975574 @@ 2 2 -123.905543015034681 @@ 2 3 -123.850135532406412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5002 % Double Excitation Contribution (+/-): 0.0664 % / 0.4335 % ||T1||/||T2|| : 14.1092 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 | | 0.960817 | | 2 1 | 2 5 | 22 | | -0.260408 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022387 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023462 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020324 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.014173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.014140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6020 % Double Excitation Contribution (+/-): 0.5344 % / 1.8636 % ||T1||/||T2|| : 6.3798 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 | | 0.944796 | | 2 1 | 2 4 | 17 | | -0.226802 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035527 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.032903 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.035937 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.038756 | | 1 1 2 1 | 9 5 1 3 | 34 27 | (-) 1022 | 0.034687 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.038613 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.032488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197587 Printed all double excitations greater than 0.030971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6216 % Double Excitation Contribution (+/-): 0.3012 % / 2.0772 % ||T1||/||T2|| : 6.4067 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 | | 0.909608 | | 2 1 | 2 5 | 22 | | 0.309702 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.062377 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.043906 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.035508 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.043158 | | 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.035486 | | 4 3 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.032108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.030844 ******************************************************************************* -------------------------- 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 0.2374676584 6.4618236898 2 0.5036886748 13.7060660531 3 0.5376203928 14.6293950663 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.140586294336742 @@ 3 2 -123.874365277889723 @@ 3 3 -123.840433559973675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9119 % Double Excitation Contribution : 5.0881 % ||T1||/||T2|| : 4.3190 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 | | 0.946739 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.102733 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.085995 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064774 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.058828 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.194845 Printed all double excitations greater than 0.045114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1091 % Double Excitation Contribution : 10.8909 % ||T1||/||T2|| : 2.8604 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 | | 0.882560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083508 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.090286 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.082420 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.068061 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.154937 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.072496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.188795 Printed all double excitations greater than 0.066003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6838 % Double Excitation Contribution : 12.3162 % ||T1||/||T2|| : 2.6682 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 | | 0.297174 | | 3 1 | 2 5 | 22 | | 0.855243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.116736 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.266995 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.114916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.187279 Printed all double excitations greater than 0.070189 ******************************************************************************* -------------------------- 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 0.1286468087 3.5006577403 2 0.4725109377 12.8576766689 3 0.5279184203 14.3653909668 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.249407143975574 @@ 3 2 -123.905543015034681 @@ 3 3 -123.850135532406398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5002 % Double Excitation Contribution (+/-): 0.0664 % / 0.4335 % ||T1||/||T2|| : 14.1092 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 | | 0.960817 | | 3 1 | 2 5 | 22 | | -0.260408 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022387 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023462 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020324 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.014173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.014140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6020 % Double Excitation Contribution (+/-): 0.5344 % / 1.8636 % ||T1||/||T2|| : 6.3798 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 | | 0.944796 | | 3 1 | 2 4 | 17 | | -0.226802 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.032903 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035527 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.035937 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.038613 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.038756 | | 1 1 3 1 | 7 5 1 3 | 34 27 | (-) 1022 | 0.034687 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.032488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197587 Printed all double excitations greater than 0.030971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6216 % Double Excitation Contribution (+/-): 0.3012 % / 2.0772 % ||T1||/||T2|| : 6.4067 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 | | 0.909608 | | 3 1 | 2 5 | 22 | | 0.309702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.062377 | | 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.035486 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.035508 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.043158 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.043906 | | 3 1 2 2 | 1 5 1 1 | 11 30 | (-) 3061 | 0.032108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.030844 ******************************************************************************* -------------------------- 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 0.3831714518 10.4266255934 2 0.3918571410 10.6629752183 3 0.4506934284 12.2639920406 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.994882500919090 @@ 4 2 -123.986196811756770 @@ 4 3 -123.927360524342731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1156 % Double Excitation Contribution : 18.8844 % ||T1||/||T2|| : 2.0725 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 | | 0.621948 | | 3 2 | 1 1 | 11 | | 0.621948 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.331095 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.088379 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.088379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.180128 Printed all double excitations greater than 0.086912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6394 % Double Excitation Contribution : 6.3606 % ||T1||/||T2|| : 3.8369 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 | | 0.669847 | | 3 2 | 1 1 | 11 | | -0.669847 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.066400 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.053646 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.066400 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.066400 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.053646 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.066400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193535 Printed all double excitations greater than 0.050440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1850 % Double Excitation Contribution : 84.8150 % ||T1||/||T2|| : 0.4231 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 | | 0.238785 | | 3 2 | 1 1 | 11 | | 0.238785 | | 4 1 | 1 5 | 9 | | 0.181452 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.851881 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.223510 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.223510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.077936 Printed all double excitations greater than 0.184190 ******************************************************************************* -------------------------- 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 0.3777071914 10.2779355043 2 0.3798081751 10.3351061796 3 0.4286683557 11.6646593249 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.000346761317061 @@ 4 2 -123.998245777592956 @@ 4 3 -123.949385597051702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4339 % Double Excitation Contribution (+/-): 0.6614 % / 8.9047 % ||T1||/||T2|| : 3.0747 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 | | -0.658277 | | 3 2 | 1 1 | 11 | | 0.658277 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.249136 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.069399 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.069399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.190193 Printed all double excitations greater than 0.061858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9162 % Double Excitation Contribution (+/-): 0.5380 % / 1.5458 % ||T1||/||T2|| : 6.8549 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 | | 0.683748 | | 3 2 | 1 1 | 11 | | 0.683748 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.032055 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.030262 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.030262 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.032055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197905 Printed all double excitations greater than 0.028871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.9083 % Double Excitation Contribution (+/-): 0.9836 % / 44.1081 % ||T1||/||T2|| : 1.1035 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 | | -0.512949 | | 3 2 | 1 1 | 11 | | 0.512949 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.604860 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.167895 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.167895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.148200 Printed all double excitations greater than 0.134301 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 : -124.3780539527247839 Iter. 1: Coupled cluster CC3 energy : -124.3859745813451241 Iter. 2: Coupled cluster CC3 energy : -124.3854125026177968 Iter. 3: Coupled cluster CC3 energy : -124.3859932576142029 Iter. 4: Coupled cluster CC3 energy : -124.3861201370088878 Iter. 5: Coupled cluster CC3 energy : -124.3861237249718812 Iter. 6: Coupled cluster CC3 energy : -124.3861197620689012 Iter. 7: Coupled cluster CC3 energy : -124.3861201015773759 Iter. 8: Coupled cluster CC3 energy : -124.3861199339451389 Iter. 9: Coupled cluster CC3 energy : -124.3861199403607856 CC3 energy converged to within 0.10D-07 is -124.386119940361 Final 2-norm of the CC vector function: 1.57219177D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1001136471 Total RSTAR energy: -124.3780539527 Total CC3 energy: -124.3861199404 +--------------------------------------------+ ! 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= 0.450693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3752890932 10.2121357041 2 0.3845298725 10.4635900995 3 0.4227980805 11.5049210119 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.010830847190277 @@ 1 2 -124.001590067909561 @@ 1 3 -123.963321859854915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.2738 % Double Excitation Contribution : 23.7262 % ||T1||/||T2|| : 1.7930 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 | | 0.600074 | | 3 3 | 1 1 | 61 | | -0.600074 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.251914 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.129602 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.251914 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.129602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.174670 Printed all double excitations greater than 0.097419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7641 % Double Excitation Contribution : 7.2359 % ||T1||/||T2|| : 3.5805 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 | | 0.877710 | | 2 2 | 1 1 | 56 | | 0.261819 | | 3 3 | 1 1 | 61 | | 0.261819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.058219 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.101273 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.067278 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.075266 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.075266 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.073237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192628 Printed all double excitations greater than 0.053799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.4564 % Double Excitation Contribution : 62.5436 % ||T1||/||T2|| : 0.7739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.178874 | | 2 2 | 1 1 | 56 | | 0.404170 | | 3 3 | 1 1 | 61 | | -0.404170 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.472823 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.238422 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.472823 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.238422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.122403 Printed all double excitations greater than 0.158169 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= 0.422798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375461 10.216823 2 0.384726 10.468940 3 0.423090 11.512859 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= 0.423090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375461 10.216803 2 0.384725 10.468902 3 0.423087 11.512786 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.963032822527452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4486 % Double Excitation Contribution : 23.5514 % ||T1||/||T2|| : 1.8017 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 | | 0.600807 | | 3 3 | 1 1 | 61 | | -0.600807 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.250740 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.129068 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.250740 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.129068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.174870 Printed all double excitations greater than 0.097060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7958 % Double Excitation Contribution : 7.2042 % ||T1||/||T2|| : 3.5890 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 | | 0.877718 | | 2 2 | 1 1 | 56 | | 0.262092 | | 3 3 | 1 1 | 61 | | 0.262092 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.058176 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.101271 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.067271 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.074971 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.074971 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.072622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.192661 Printed all double excitations greater than 0.053681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.2852 % Double Excitation Contribution : 62.7148 % ||T1||/||T2|| : 0.7711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.179455 | | 2 2 | 1 1 | 56 | | 0.403051 | | 3 3 | 1 1 | 61 | | -0.403051 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.473756 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.239040 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.473756 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.239040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.122123 Printed all double excitations greater than 0.158385 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= 0.384725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375687 10.222974 2 0.384983 10.475933 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= 0.384983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375687 10.222965 2 0.384982 10.475901 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.001137666430196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6816 % Double Excitation Contribution : 23.3184 % ||T1||/||T2|| : 1.8134 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 | | 0.601786 | | 3 3 | 1 1 | 61 | | -0.601786 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.249172 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.128352 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.249172 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.128352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.175136 Printed all double excitations greater than 0.096578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8373 % Double Excitation Contribution : 7.1627 % ||T1||/||T2|| : 3.6002 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 | | 0.877779 | | 2 2 | 1 1 | 56 | | 0.262370 | | 3 3 | 1 1 | 61 | | 0.262370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.058142 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.101273 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.067284 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.074561 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.074561 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.071797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192704 Printed all double excitations greater than 0.053526 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375735 10.224263 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.010385166910751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7031 % Double Excitation Contribution : 23.2969 % ||T1||/||T2|| : 1.8145 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 | | 0.601877 | | 3 3 | 1 1 | 61 | | -0.601877 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.249085 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.128328 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.249085 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.128328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.175161 Printed all double excitations greater than 0.096534 -------------------------- 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= 0.379810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3365981565 9.1593017610 2 0.3653546820 9.9418066257 3 0.3782292597 10.2921417063 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.049521783855695 @@ 1 2 -124.020765258326435 @@ 1 3 -124.007890680616754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7580 % Double Excitation Contribution (+/-): 0.2745 % / 0.9676 % ||T1||/||T2|| : 8.9171 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 | | 0.954018 | | 1 1 | 3 5 | 47 | | -0.248589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.034845 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.026672 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.024624 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.025826 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.024624 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.025826 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024556 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9112 % Double Excitation Contribution (+/-): 1.4952 % / 1.5935 % ||T1||/||T2|| : 5.6014 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 | | 0.674581 | | 3 3 | 1 1 | 61 | | 0.674581 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.036829 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.040369 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.036829 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.040369 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.078201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6774 % Double Excitation Contribution (+/-): 0.7970 % / 2.5256 % ||T1||/||T2|| : 5.3941 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 | | -0.678222 | | 3 3 | 1 1 | 61 | | 0.678222 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.039100 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.038469 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.039100 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.038469 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.090209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196649 Printed all double excitations greater than 0.036456 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= 0.378229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336604 9.159450 2 0.365346 9.941566 3 0.378221 10.291908 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.007899276513939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7580 % Double Excitation Contribution (+/-): 0.2745 % / 0.9675 % ||T1||/||T2|| : 8.9171 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 | | 0.954013 | | 1 1 | 3 5 | 47 | | -0.248588 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.034844 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.026672 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.024626 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.025824 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.024626 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.025824 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024555 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9112 % Double Excitation Contribution (+/-): 1.4952 % / 1.5935 % ||T1||/||T2|| : 5.6014 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 | | 0.674579 | | 3 3 | 1 1 | 61 | | 0.674579 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.036828 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.040370 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.036828 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.040370 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.078201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6774 % Double Excitation Contribution (+/-): 0.7970 % / 2.5256 % ||T1||/||T2|| : 5.3941 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 | | -0.678222 | | 3 3 | 1 1 | 61 | | 0.678222 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.039100 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.038469 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.039100 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.038469 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.090209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196649 Printed all double excitations greater than 0.036456 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= 0.365346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336648 9.160664 2 0.365365 9.942081 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.020755190021632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7580 % Double Excitation Contribution (+/-): 0.2745 % / 0.9675 % ||T1||/||T2|| : 8.9173 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 | | 0.954001 | | 1 1 | 3 5 | 47 | | -0.248585 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.034844 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.026672 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.024628 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.025822 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.024628 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.025822 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024554 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9204 % Double Excitation Contribution (+/-): 1.4885 % / 1.5912 % ||T1||/||T2|| : 5.6099 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 | | 0.674605 | | 3 3 | 1 1 | 61 | | 0.674605 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.036771 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.040316 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.036771 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.040316 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.077916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035098 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336805 9.164927 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336804 9.164913 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.049315589544264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7641 % Double Excitation Contribution (+/-): 0.2726 % / 0.9633 % ||T1||/||T2|| : 8.9393 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 | | 0.953992 | | 1 1 | 3 5 | 47 | | -0.248679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.034834 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.026665 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.024513 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.025697 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.024513 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.025697 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024463 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022234 ******************************************************************************* -------------------------- 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= 0.537620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2347997586 6.3892264429 2 0.4873649459 13.2618747946 3 0.5343512106 14.5404360940 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.151320181787725 @@ 2 2 -123.898754994413252 @@ 2 3 -123.851768729787238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2152 % Double Excitation Contribution : 5.7848 % ||T1||/||T2|| : 4.0357 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 | | 0.945694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.048476 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.110028 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.089933 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064997 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.059382 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7615 % Double Excitation Contribution : 26.2385 % ||T1||/||T2|| : 1.6767 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 | | 0.799769 | | 2 1 | 2 5 | 22 | | 0.207307 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.319011 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.182233 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.168624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9198 Printed all single excitations greater than 0.171769 Printed all double excitations greater than 0.102447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5569 % Double Excitation Contribution : 16.4431 % ||T1||/||T2|| : 2.2542 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 | | 0.285153 | | 2 1 | 1 4 | 16 | | -0.195964 | | 2 1 | 2 5 | 22 | | 0.832097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.176043 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.275619 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.136783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.182819 Printed all double excitations greater than 0.081100 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= 0.534351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234809 6.389469 2 0.487409 13.263064 3 0.534359 14.540658 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.851760558098917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2153 % Double Excitation Contribution : 5.7847 % ||T1||/||T2|| : 4.0357 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 | | 0.945689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.048467 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.110029 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.089932 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064996 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.059382 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7754 % Double Excitation Contribution : 26.2246 % ||T1||/||T2|| : 1.6773 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 | | 0.799855 | | 2 1 | 2 5 | 22 | | 0.207254 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.318934 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.182170 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.168596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9198 Printed all single excitations greater than 0.171785 Printed all double excitations greater than 0.102420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5569 % Double Excitation Contribution : 16.4431 % ||T1||/||T2|| : 2.2542 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 | | 0.285147 | | 2 1 | 1 4 | 16 | | -0.195927 | | 2 1 | 2 5 | 22 | | 0.832105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.176036 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.275625 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.136782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.182819 Printed all double excitations greater than 0.081100 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= 0.487409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234950 6.393311 2 0.487979 13.278577 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= 0.487979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234948 6.393270 2 0.487972 13.278405 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.898147534761151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2316 % Double Excitation Contribution : 5.7684 % ||T1||/||T2|| : 4.0418 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 | | 0.945727 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.048161 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.109917 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.089894 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064988 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.059361 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.194146 Printed all double excitations greater than 0.048035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.3613 % Double Excitation Contribution : 25.6387 % ||T1||/||T2|| : 1.7030 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 | | 0.803018 | | 2 1 | 2 5 | 22 | | 0.207263 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.313977 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.178688 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.165574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9196 Printed all single excitations greater than 0.172466 Printed all double excitations greater than 0.101269 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235610 6.411265 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235608 6.411228 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.150511649829980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3050 % Double Excitation Contribution : 5.6950 % ||T1||/||T2|| : 4.0693 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 | | 0.945856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.109347 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.089685 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064977 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.059286 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194221 Printed all double excitations greater than 0.047729 ******************************************************************************* -------------------------- 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= 0.527918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1283221066 3.4918221452 2 0.4606502374 12.5349305953 3 0.4900042261 13.3336932613 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.257797833766134 @@ 2 2 -123.925469702998228 @@ 2 3 -123.896115714244928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3776 % Double Excitation Contribution (+/-): 0.0867 % / 0.5357 % ||T1||/||T2|| : 12.6359 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 | | 0.962099 | | 2 1 | 2 5 | 22 | | -0.253621 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.025354 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024399 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.021866 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0506 % Double Excitation Contribution (+/-): 3.5702 % / 10.3792 % ||T1||/||T2|| : 2.4837 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 | | 0.893978 | | 2 1 | 2 4 | 17 | | -0.216801 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.160531 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.175939 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.206754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.185527 Printed all double excitations greater than 0.074698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.5788 % Double Excitation Contribution (+/-): 10.6263 % / 30.7950 % ||T1||/||T2|| : 1.1892 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 | | 0.221793 | | 2 1 | 1 4 | 16 | | 0.663340 | | 2 1 | 2 4 | 17 | | -0.174485 | | 2 1 | 2 5 | 22 | | -0.226952 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.168070 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.296216 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.211245 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.412321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.153074 Printed all double excitations greater than 0.128719 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= 0.490004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128389 3.493634 2 0.461315 12.553010 3 0.491200 13.366231 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= 0.491200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128387 3.493591 2 0.461304 12.552732 3 0.491167 13.365343 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.894952615135765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3796 % Double Excitation Contribution (+/-): 0.0863 % / 0.5341 % ||T1||/||T2|| : 12.6560 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 | | 0.962077 | | 2 1 | 2 5 | 22 | | -0.253737 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.025337 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024391 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.021857 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0272 % Double Excitation Contribution (+/-): 3.2951 % / 9.6777 % ||T1||/||T2|| : 2.5901 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 | | 0.899036 | | 2 1 | 2 4 | 17 | | -0.218158 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.152621 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.168819 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.197215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.186577 Printed all double excitations greater than 0.072036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.5194 % Double Excitation Contribution (+/-): 11.1470 % / 32.3336 % ||T1||/||T2|| : 1.1401 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 | | 0.229613 | | 2 1 | 1 4 | 16 | | 0.643586 | | 2 1 | 2 4 | 17 | | -0.169898 | | 2 1 | 2 5 | 22 | | -0.233640 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.171207 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.304268 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.218985 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.423741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.150359 Printed all double excitations greater than 0.131880 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= 0.461304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128439 3.494997 2 0.461775 12.565546 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= 0.461775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128438 3.494983 2 0.461775 12.565544 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.924344681813793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3812 % Double Excitation Contribution (+/-): 0.0860 % / 0.5327 % ||T1||/||T2|| : 12.6731 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 | | 0.962058 | | 2 1 | 2 5 | 22 | | -0.253834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.025317 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024382 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.021846 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7372 % Double Excitation Contribution (+/-): 3.0960 % / 9.1668 % ||T1||/||T2|| : 2.6748 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 | | 0.902662 | | 2 1 | 2 4 | 17 | | -0.219129 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.146629 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.163474 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.189920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.187336 Printed all double excitations greater than 0.070037 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128917 3.508010 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128917 3.508000 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 -124.257203317512904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3965 % Double Excitation Contribution (+/-): 0.0834 % / 0.5201 % ||T1||/||T2|| : 12.8330 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 | | 0.961881 | | 2 1 | 2 5 | 22 | | -0.254754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.025115 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024317 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.021745 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.019256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015538 ******************************************************************************* -------------------------- 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= 0.537620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2347997586 6.3892264429 2 0.4873649459 13.2618747946 3 0.5343512106 14.5404360940 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.151320181787710 @@ 3 2 -123.898754994413252 @@ 3 3 -123.851768729787253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2152 % Double Excitation Contribution : 5.7848 % ||T1||/||T2|| : 4.0357 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 | | 0.945694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.048476 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.110028 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.089933 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064997 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.059382 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7615 % Double Excitation Contribution : 26.2385 % ||T1||/||T2|| : 1.6767 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 | | 0.799769 | | 3 1 | 2 5 | 22 | | 0.207307 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.182233 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.319011 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.168624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9198 Printed all single excitations greater than 0.171769 Printed all double excitations greater than 0.102447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5569 % Double Excitation Contribution : 16.4431 % ||T1||/||T2|| : 2.2542 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 | | 0.285153 | | 3 1 | 1 4 | 16 | | -0.195964 | | 3 1 | 2 5 | 22 | | 0.832097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.176043 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.275619 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.136783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.182819 Printed all double excitations greater than 0.081100 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= 0.534351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234809 6.389469 2 0.487409 13.263064 3 0.534359 14.540658 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.851760558098917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2153 % Double Excitation Contribution : 5.7847 % ||T1||/||T2|| : 4.0357 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 | | 0.945689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.048467 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.110029 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.089932 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064996 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.059382 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7754 % Double Excitation Contribution : 26.2246 % ||T1||/||T2|| : 1.6773 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 | | 0.799855 | | 3 1 | 2 5 | 22 | | 0.207254 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.182170 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.318934 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.168596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9198 Printed all single excitations greater than 0.171785 Printed all double excitations greater than 0.102420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5569 % Double Excitation Contribution : 16.4431 % ||T1||/||T2|| : 2.2542 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 | | 0.285147 | | 3 1 | 1 4 | 16 | | -0.195927 | | 3 1 | 2 5 | 22 | | 0.832105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.176036 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.275625 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.136782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.182819 Printed all double excitations greater than 0.081100 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= 0.487409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234950 6.393311 2 0.487979 13.278577 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= 0.487979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234948 6.393270 2 0.487972 13.278405 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.898147534761151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2316 % Double Excitation Contribution : 5.7684 % ||T1||/||T2|| : 4.0418 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 | | 0.945727 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.048161 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.109917 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.089894 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064988 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.059361 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.194146 Printed all double excitations greater than 0.048035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.3613 % Double Excitation Contribution : 25.6387 % ||T1||/||T2|| : 1.7030 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 | | 0.803018 | | 3 1 | 2 5 | 22 | | 0.207263 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.178688 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.313977 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.165574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9196 Printed all single excitations greater than 0.172466 Printed all double excitations greater than 0.101269 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235610 6.411265 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235608 6.411228 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.150511649829980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3050 % Double Excitation Contribution : 5.6950 % ||T1||/||T2|| : 4.0693 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 | | 0.945856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.109347 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.089685 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064977 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.059286 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194221 Printed all double excitations greater than 0.047729 ******************************************************************************* -------------------------- 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= 0.527918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1283221066 3.4918221452 2 0.4606502374 12.5349305953 3 0.4900042261 13.3336932613 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.257797833766134 @@ 3 2 -123.925469702998228 @@ 3 3 -123.896115714244928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3776 % Double Excitation Contribution (+/-): 0.0867 % / 0.5357 % ||T1||/||T2|| : 12.6359 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 | | 0.962099 | | 3 1 | 2 5 | 22 | | -0.253621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.025354 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024399 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.021866 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0506 % Double Excitation Contribution (+/-): 3.5702 % / 10.3792 % ||T1||/||T2|| : 2.4837 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 | | 0.893978 | | 3 1 | 2 4 | 17 | | -0.216801 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.175939 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.160531 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.206754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.185527 Printed all double excitations greater than 0.074698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.5788 % Double Excitation Contribution (+/-): 10.6263 % / 30.7950 % ||T1||/||T2|| : 1.1892 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 | | 0.221793 | | 3 1 | 1 4 | 16 | | 0.663340 | | 3 1 | 2 4 | 17 | | -0.174485 | | 3 1 | 2 5 | 22 | | -0.226952 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.211245 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.168070 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.296216 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.412321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.153074 Printed all double excitations greater than 0.128719 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= 0.490004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128389 3.493634 2 0.461315 12.553010 3 0.491200 13.366231 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= 0.491200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128387 3.493591 2 0.461304 12.552732 3 0.491167 13.365343 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.894952615135765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3796 % Double Excitation Contribution (+/-): 0.0863 % / 0.5341 % ||T1||/||T2|| : 12.6560 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 | | 0.962077 | | 3 1 | 2 5 | 22 | | -0.253737 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.025337 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024391 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.021857 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0272 % Double Excitation Contribution (+/-): 3.2951 % / 9.6777 % ||T1||/||T2|| : 2.5901 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 | | 0.899036 | | 3 1 | 2 4 | 17 | | -0.218158 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.168819 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.152621 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.197215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.186577 Printed all double excitations greater than 0.072036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.5194 % Double Excitation Contribution (+/-): 11.1470 % / 32.3336 % ||T1||/||T2|| : 1.1401 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 | | 0.229613 | | 3 1 | 1 4 | 16 | | 0.643586 | | 3 1 | 2 4 | 17 | | -0.169898 | | 3 1 | 2 5 | 22 | | -0.233640 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.218985 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.171207 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.304268 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.423741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.150359 Printed all double excitations greater than 0.131880 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= 0.461304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128439 3.494997 2 0.461775 12.565546 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= 0.461775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128438 3.494983 2 0.461775 12.565544 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.924344681813793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3812 % Double Excitation Contribution (+/-): 0.0860 % / 0.5327 % ||T1||/||T2|| : 12.6731 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 | | 0.962058 | | 3 1 | 2 5 | 22 | | -0.253834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.025317 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024382 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.021846 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7372 % Double Excitation Contribution (+/-): 3.0960 % / 9.1668 % ||T1||/||T2|| : 2.6748 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 | | 0.902662 | | 3 1 | 2 4 | 17 | | -0.219129 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.163474 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.146629 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.189920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.187336 Printed all double excitations greater than 0.070037 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128917 3.508010 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128917 3.508000 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 -124.257203317512904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3965 % Double Excitation Contribution (+/-): 0.0834 % / 0.5201 % ||T1||/||T2|| : 12.8330 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 | | 0.961881 | | 3 1 | 2 5 | 22 | | -0.254754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.025115 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024317 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.021745 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.019256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015538 ******************************************************************************* -------------------------- 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= 0.450693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3752890344 10.2121341052 2 0.3881453238 10.5619715344 3 0.4227987890 11.5049402911 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.010830905948723 @@ 4 2 -123.997974616590213 @@ 4 3 -123.963321151357107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.5229 % Double Excitation Contribution : 33.4771 % ||T1||/||T2|| : 1.4097 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 | | 0.560406 | | 3 2 | 1 1 | 11 | | 0.560406 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.470530 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.121036 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.121036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.163123 Printed all double excitations greater than 0.115719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6937 % Double Excitation Contribution : 10.3063 % ||T1||/||T2|| : 2.9501 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 | | 0.654264 | | 3 2 | 1 1 | 11 | | -0.654264 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.098683 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.073840 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.098683 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.098683 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.073840 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.098683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.189414 Printed all double excitations greater than 0.064207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.7168 % Double Excitation Contribution : 74.2832 % ||T1||/||T2|| : 0.5884 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 | | 0.334895 | | 3 2 | 1 1 | 11 | | 0.334895 | | 4 1 | 1 5 | 9 | | 0.148217 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.783572 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.197559 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.197559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.101424 Printed all double excitations greater than 0.172375 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= 0.422799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375460 10.216792 2 0.388239 10.564522 3 0.423089 11.512830 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= 0.423089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375459 10.216749 2 0.388238 10.564498 3 0.423086 11.512748 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.963034214991865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.7544 % Double Excitation Contribution : 33.2456 % ||T1||/||T2|| : 1.4170 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 | | 0.561423 | | 3 2 | 1 1 | 11 | | 0.561423 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.468593 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.120604 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.120604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.163407 Printed all double excitations greater than 0.115318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7599 % Double Excitation Contribution : 10.2401 % ||T1||/||T2|| : 2.9607 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 | | 0.654522 | | 3 2 | 1 1 | 11 | | -0.654522 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.098148 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.073587 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.098148 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.098148 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.073587 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.098148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.189483 Printed all double excitations greater than 0.064000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.5696 % Double Excitation Contribution : 74.4304 % ||T1||/||T2|| : 0.5861 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 | | 0.333773 | | 3 2 | 1 1 | 11 | | 0.333773 | | 4 1 | 1 5 | 9 | | 0.148617 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.784682 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.197963 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.197963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.101133 Printed all double excitations greater than 0.172546 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= 0.388238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375667 10.222418 2 0.388354 10.567641 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= 0.388354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375666 10.222402 2 0.388353 10.567633 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.997766576547988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.0341 % Double Excitation Contribution : 32.9659 % ||T1||/||T2|| : 1.4260 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 | | 0.562653 | | 3 2 | 1 1 | 11 | | 0.562653 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.466250 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.120077 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.120077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.163749 Printed all double excitations greater than 0.114832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8398 % Double Excitation Contribution : 10.1602 % ||T1||/||T2|| : 2.9736 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 | | 0.654834 | | 3 2 | 1 1 | 11 | | -0.654834 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.097514 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.073243 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.097514 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.097514 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.073243 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.097514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.189568 Printed all double excitations greater than 0.063750 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375738 10.224348 Converged root to diff. -0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.010382043642480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.0710 % Double Excitation Contribution : 32.9290 % ||T1||/||T2|| : 1.4272 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 | | 0.562816 | | 3 2 | 1 1 | 11 | | 0.562816 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.466074 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.120058 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.120058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.163794 Printed all double excitations greater than 0.114768 ******************************************************************************* -------------------------- 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= 0.428668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3631093725 9.8807086453 2 0.3781221009 10.2892257652 3 0.4022220120 10.9450177050 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.023010567863309 @@ 4 2 -124.007997839484361 @@ 4 3 -123.983897928407941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.3454 % Double Excitation Contribution (+/-): 1.5473 % / 29.1073 % ||T1||/||T2|| : 1.5040 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 | | -0.575558 | | 3 2 | 1 1 | 11 | | 0.575558 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.480376 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.130522 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.130522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.166548 Printed all double excitations greater than 0.110733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6401 % Double Excitation Contribution (+/-): 0.8036 % / 2.5563 % ||T1||/||T2|| : 5.3631 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 | | 0.678065 | | 3 2 | 1 1 | 11 | | 0.678065 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.048819 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.039319 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.038736 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.042373 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.042373 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.039319 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.038736 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.048819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196611 Printed all double excitations greater than 0.036660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4148 % Double Excitation Contribution (+/-): 1.1457 % / 16.4395 % ||T1||/||T2|| : 2.1649 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 | | -0.627068 | | 3 2 | 1 1 | 11 | | 0.627068 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.335914 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.090638 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.090638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.181565 Printed all double excitations greater than 0.083869 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= 0.402222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363377 9.887994 2 0.378171 10.290558 3 0.402450 10.951218 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= 0.402450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363376 9.887953 2 0.378172 10.290592 3 0.402449 10.951197 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.983670848164707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7146 % Double Excitation Contribution (+/-): 1.5299 % / 28.7555 % ||T1||/||T2|| : 1.5172 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 | | -0.577094 | | 3 2 | 1 1 | 11 | | 0.577094 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.477320 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.129740 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.129740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.166991 Printed all double excitations greater than 0.110064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6595 % Double Excitation Contribution (+/-): 0.8002 % / 2.5403 % ||T1||/||T2|| : 5.3792 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 | | 0.678140 | | 3 2 | 1 1 | 11 | | 0.678140 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.048541 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.039213 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.038631 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.042101 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.042101 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.039213 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.038631 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.048541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196631 Printed all double excitations greater than 0.036554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2499 % Double Excitation Contribution (+/-): 1.1434 % / 16.6067 % ||T1||/||T2|| : 2.1526 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 | | -0.626455 | | 3 2 | 1 1 | 11 | | 0.626455 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.338361 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.091347 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.091347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.181383 Printed all double excitations greater than 0.084262 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= 0.378172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363614 9.894453 2 0.378224 10.291988 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.007896313280625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.0451 % Double Excitation Contribution (+/-): 1.5141 % / 28.4407 % ||T1||/||T2|| : 1.5292 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 | | -0.578467 | | 3 2 | 1 1 | 11 | | 0.578467 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.474569 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.129035 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.129035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.167386 Printed all double excitations greater than 0.109462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6775 % Double Excitation Contribution (+/-): 0.7969 % / 2.5255 % ||T1||/||T2|| : 5.3943 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 | | 0.678216 | | 3 2 | 1 1 | 11 | | 0.678216 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.048302 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.039104 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.038512 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.041856 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.041856 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.039104 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.038512 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.048302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196649 Printed all double excitations greater than 0.036455 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363753 9.898219 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363753 9.898220 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.022367029781577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.2387 % Double Excitation Contribution (+/-): 1.5049 % / 28.2565 % ||T1||/||T2|| : 1.5363 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 | | -0.579270 | | 3 2 | 1 1 | 11 | | 0.579270 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.472951 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.128621 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.128621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.167617 Printed all double excitations greater than 0.109108 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1001136471 Total MP2 energy: -124.3625528944 Total CC2 energy: -124.3690687507 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3804604 | 10.35285 | 83501.401 | 94.40 | | ^1A1 | 2 | 0.3838037 | 10.44383 | 84235.178 | 95.34 | | ^1A1 | 3 | 0.4352001 | 11.84240 | 95515.375 | 93.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3355977 | 9.13208 | 73655.189 | 99.41 | | ^3A1 | 2 | 0.3591444 | 9.77282 | 78823.078 | 98.10 | | ^3A1 | 3 | 0.3709071 | 10.09290 | 81404.706 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2366389 | 6.43927 | 51936.242 | 97.33 | | ^1B1 | 2 | 0.4980048 | 13.55140 | 109299.410 | 93.47 | | ^1B1 | 3 | 0.5464123 | 14.86864 | 119923.641 | 96.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1202652 | 3.27258 | 26395.157 | 99.71 | | ^3B1 | 2 | 0.4646891 | 12.64483 | 101987.462 | 97.91 | | ^3B1 | 3 | 0.5256508 | 14.30369 | 115367.014 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2366389 | 6.43927 | 51936.242 | 97.33 | | ^1B2 | 2 | 0.4980048 | 13.55140 | 109299.410 | 93.47 | | ^1B2 | 3 | 0.5464123 | 14.86864 | 119923.641 | 96.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1202652 | 3.27258 | 26395.157 | 99.71 | | ^3B2 | 2 | 0.4646891 | 12.64483 | 101987.462 | 97.91 | | ^3B2 | 3 | 0.5256508 | 14.30369 | 115367.014 | 99.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3804607 | 10.35286 | 83501.460 | 92.71 | | ^1A2 | 2 | 0.3809762 | 10.36689 | 83614.619 | 93.39 | | ^1A2 | 3 | 0.7548519 | 20.54056 | 165670.835 | 91.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3709104 | 10.09299 | 81405.432 | 97.87 | | ^3A2 | 2 | 0.3796164 | 10.32989 | 83316.179 | 97.64 | | ^3A2 | 3 | 0.7560168 | 20.57226 | 165926.502 | 97.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9886083679 2 ^1A1 -123.9852650383 3 ^1A1 -123.9338686742 1 ^3A1 -124.0334710129 2 ^3A1 -124.0099243783 3 ^3A1 -123.9981616148 1 ^1B1 -124.1324298196 2 ^1B1 -123.8710639919 3 ^1B1 -123.8226564306 1 ^3B1 -124.2488035670 2 ^3B1 -123.9043796776 3 ^3B1 -123.8434179512 1 ^1B2 -124.1324298196 2 ^1B2 -123.8710639919 3 ^1B2 -123.8226564306 1 ^3B2 -124.2488035670 2 ^3B2 -123.9043796776 3 ^3B2 -123.8434179512 1 ^1A2 -123.9886080995 2 ^1A2 -123.9880925109 3 ^1A2 -123.6142168796 1 ^3A2 -123.9981583080 2 ^3A2 -123.9894523054 3 ^3A2 -123.6130519729 Total SCF energy: -124.1001136471 Total RSTAR energy: -124.3690687507 Total CCSD energy: -124.3780539527 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3831722 | 10.42665 | 84096.570 | 86.75 | | ^1A1 | 2 | 0.3942963 | 10.72935 | 86538.024 | 94.72 | | ^1A1 | 3 | 0.4506929 | 12.26398 | 98915.652 | 23.91 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3437349 | 9.35350 | 75441.100 | 99.06 | | ^3A1 | 2 | 0.3653220 | 9.94092 | 80178.909 | 98.03 | | ^3A1 | 3 | 0.3798096 | 10.33515 | 83358.576 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2374677 | 6.46182 | 52118.126 | 94.91 | | ^1B1 | 2 | 0.5036887 | 13.70607 | 110546.885 | 89.11 | | ^1B1 | 3 | 0.5376204 | 14.62940 | 117994.036 | 87.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1286468 | 3.50066 | 28234.711 | 99.50 | | ^3B1 | 2 | 0.4725109 | 12.85768 | 103704.163 | 97.60 | | ^3B1 | 3 | 0.5279184 | 14.36539 | 115864.700 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2374677 | 6.46182 | 52118.126 | 94.91 | | ^1B2 | 2 | 0.5036887 | 13.70607 | 110546.885 | 89.11 | | ^1B2 | 3 | 0.5376204 | 14.62940 | 117994.036 | 87.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1286468 | 3.50066 | 28234.711 | 99.50 | | ^3B2 | 2 | 0.4725109 | 12.85768 | 103704.163 | 97.60 | | ^3B2 | 3 | 0.5279184 | 14.36539 | 115864.700 | 97.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3831715 | 10.42663 | 84096.412 | 81.12 | | ^1A2 | 2 | 0.3918571 | 10.66298 | 86002.701 | 93.64 | | ^1A2 | 3 | 0.4506934 | 12.26399 | 98915.773 | 15.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3777072 | 10.27794 | 82897.146 | 90.43 | | ^3A2 | 2 | 0.3798082 | 10.33511 | 83358.258 | 97.92 | | ^3A2 | 3 | 0.4286684 | 11.66466 | 94081.828 | 54.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9948817847 2 ^1A1 -123.9837576990 3 ^1A1 -123.9273610760 1 ^3A1 -124.0343190064 2 ^3A1 -124.0127319577 3 ^3A1 -123.9982443292 1 ^1B1 -124.1405862943 2 ^1B1 -123.8743652779 3 ^1B1 -123.8404335600 1 ^3B1 -124.2494071440 2 ^3B1 -123.9055430150 3 ^3B1 -123.8501355324 1 ^1B2 -124.1405862943 2 ^1B2 -123.8743652779 3 ^1B2 -123.8404335600 1 ^3B2 -124.2494071440 2 ^3B2 -123.9055430150 3 ^3B2 -123.8501355324 1 ^1A2 -123.9948825009 2 ^1A2 -123.9861968118 3 ^1A2 -123.9273605243 1 ^3A2 -124.0003467613 2 ^3A2 -123.9982457776 3 ^3A2 -123.9493855971 Total SCF energy: -124.1001136471 Total RSTAR energy: -124.3780539527 Total CC3 energy: -124.3861199404 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3757348 | 10.22426 | 82464.250 | 76.70 | | ^1A1 | 2 | 0.3849823 | 10.47590 | 84493.842 | 92.84 | | ^1A1 | 3 | 0.4230871 | 11.51279 | 92856.888 | 37.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3368044 | 9.16491 | 73920.010 | 98.76 | | ^3A1 | 2 | 0.3653648 | 9.94208 | 80188.293 | 96.92 | | ^3A1 | 3 | 0.3782207 | 10.29191 | 83009.840 | 96.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2356083 | 6.41123 | 51710.042 | 94.30 | | ^1B1 | 2 | 0.4879724 | 13.27840 | 107097.563 | 74.36 | | ^1B1 | 3 | 0.5343594 | 14.54066 | 117278.327 | 83.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1289166 | 3.50800 | 28293.928 | 99.40 | | ^3B1 | 2 | 0.4617753 | 12.56554 | 101347.954 | 87.74 | | ^3B1 | 3 | 0.4911673 | 13.36534 | 107798.767 | 56.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2356083 | 6.41123 | 51710.042 | 94.30 | | ^1B2 | 2 | 0.4879724 | 13.27840 | 107097.563 | 74.36 | | ^1B2 | 3 | 0.5343594 | 14.54066 | 117278.327 | 83.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1289166 | 3.50800 | 28293.928 | 99.40 | | ^3B2 | 2 | 0.4617753 | 12.56554 | 101347.954 | 87.74 | | ^3B2 | 3 | 0.4911673 | 13.36534 | 107798.767 | 56.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3757379 | 10.22435 | 82464.936 | 67.07 | | ^1A2 | 2 | 0.3883534 | 10.56763 | 85233.711 | 89.84 | | ^1A2 | 3 | 0.4230857 | 11.51275 | 92856.583 | 25.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3637529 | 9.89822 | 79834.535 | 70.24 | | ^3A2 | 2 | 0.3782236 | 10.29199 | 83010.490 | 96.68 | | ^3A2 | 3 | 0.4024491 | 10.95120 | 88327.365 | 82.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0103851669 2 ^1A1 -124.0011376664 3 ^1A1 -123.9630328225 1 ^3A1 -124.0493155895 2 ^3A1 -124.0207551900 3 ^3A1 -124.0078992765 1 ^1B1 -124.1505116498 2 ^1B1 -123.8981475348 3 ^1B1 -123.8517605581 1 ^3B1 -124.2572033175 2 ^3B1 -123.9243446818 3 ^3B1 -123.8949526151 1 ^1B2 -124.1505116498 2 ^1B2 -123.8981475348 3 ^1B2 -123.8517605581 1 ^3B2 -124.2572033175 2 ^3B2 -123.9243446818 3 ^3B2 -123.8949526151 1 ^1A2 -124.0103820436 2 ^1A2 -123.9977665765 3 ^1A2 -123.9630342150 1 ^3A2 -124.0223670298 2 ^3A2 -124.0078963133 3 ^3A2 -123.9836708482 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1594.386 213.893 Date and time (Linux) : Wed Oct 9 15:36:32 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 26 minutes 35 seconds Total wall time used in DALTON: 3 minutes 34 seconds Date and time (Linux) : Wed Oct 9 15:36:32 2019 Host name : nazare079.cluster