************************************************************************ *************** 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 16:46:15 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/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 0.78212099 Isotope 1 3 : 0.00000000 0.00000000 -2.11787901 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 --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % 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 ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 12.0000 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1178790115 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7821209885 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.066777 0.000000 1.000000 0.000000 IC 12.066777 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 41881.85 MHz ( 1.397028 cm-1) @ Nuclear repulsion energy : 9.310344827586 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li 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 Li px 4 18 Li px 7 19 Li dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 Li py 5 24 Li py 8 25 Li dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 Li 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 0.68545186 1.74224474 5.81150290 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383119 -2.502174 -1.596850 -0.718359 -0.181687 -0.107011 Huckel EWMO eigenvalues for symmetry : 2 -0.736365 -0.123635 Huckel EWMO eigenvalues for symmetry : 3 -0.736365 -0.123635 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:46:15 2019 Host name : nazare063.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 12 @ 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 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 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 -106.856137811 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.976526 @ MULPOP Li 0.73; F -0.73; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.923819657 7.66D-01 -6.77D-02 4 1 1 0 Virial theorem: -V/T = 2.012671 @ MULPOP Li 0.55; F -0.55; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.943824031 8.38D-02 -2.00D-02 4 1 1 0 Virial theorem: -V/T = 2.001199 @ MULPOP Li 0.61; F -0.61; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.944539716 1.60D-02 -7.16D-04 4 1 1 0 Virial theorem: -V/T = 2.000037 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.944599324 2.72D-03 -5.96D-05 4 1 1 0 Virial theorem: -V/T = 2.000087 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 6 -106.944601247 4.04D-04 -1.92D-06 4 1 1 0 Virial theorem: -V/T = 2.000105 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 7 -106.944601290 1.10D-04 -4.21D-08 4 1 1 0 Virial theorem: -V/T = 2.000107 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 8 -106.944601292 1.79D-05 -2.24D-09 4 1 1 0 Virial theorem: -V/T = 2.000107 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 9 -106.944601292 3.17D-06 -5.00D-11 4 1 1 0 Virial theorem: -V/T = 2.000107 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 10 -106.944601292 4.06D-07 -7.82D-13 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.944601291848 4.06D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.11555602 -2.44195876 -1.37708947 -0.49330015 -0.00164092 0.08674947 0.15361497 0.29667459 0.36660262 0.53206217 0.77053977 1.69450972 2.45281177 4.15822233 4.15939286 8.39634999 2 B1 -0.46837662 0.05009185 0.19427055 0.44011874 1.79868169 4.15447233 3 B2 -0.46837662 0.05009185 0.19427055 0.44011874 1.79868169 4.15447233 4 A2 0.36660262 4.15822233 E(LUMO) : -0.00164092 au (symmetry 1) - E(HOMO) : -0.46837662 au (symmetry 2) ------------------------------------------ gap : 0.46673570 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.029 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.944601291848 @ Nuclear repulsion: 9.310344827586 @ Electronic energy: -116.254946119435 @ Final gradient norm: 0.000000406356 Date and time (Linux) : Wed Oct 9 16:46:15 2019 Host name : nazare063.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 Li :s 0.0004 1.0012 0.0697 0.0913 -0.1522 0.1087 -0.4378 2 Li :s 0.0011 0.0120 -0.0320 -0.0996 -0.0780 0.0653 -1.3339 3 Li :s -0.0002 -0.0034 -0.0013 0.0575 0.8852 -0.4364 1.5766 4 Li :pz 0.0008 -0.0067 -0.0399 -0.0718 -0.1899 0.4449 0.6626 5 Li :pz -0.0002 0.0029 0.0048 0.0586 -0.4185 -1.0847 -0.2924 6 Li :dxx -0.0002 -0.0026 0.0037 -0.0057 -0.0022 -0.0697 -0.0357 7 Li :dyy -0.0002 -0.0026 0.0037 -0.0057 -0.0022 -0.0697 -0.0357 8 Li :dzz 0.0001 -0.0035 -0.0058 0.0186 0.0256 0.0607 -0.1731 9 F :s 1.0005 -0.0007 0.0099 0.0064 0.0009 0.0099 0.0002 10 F :s 0.0035 0.0248 -0.9419 0.0896 -0.0236 0.1148 -0.0371 11 F :s -0.0021 -0.0005 -0.0329 -0.0210 -0.0204 -0.0695 0.0057 12 F :pz -0.0005 -0.0164 0.0363 0.9171 0.0270 0.0200 -0.0353 13 F :pz 0.0006 0.0052 0.0117 0.0788 0.0103 0.0861 0.0135 Orbital 8 9 10 11 12 13 14 1 Li :s 0.2759 0.0000 -0.3040 -1.0897 0.4381 0.5673 -0.0000 2 Li :s 0.7752 0.0000 -0.7538 -4.3570 0.9269 1.4415 0.0000 3 Li :s -0.7788 -0.0000 0.4380 -0.2304 -0.1985 -0.2341 0.0000 4 Li :pz 0.7794 0.0000 -1.3279 -0.3058 0.1275 1.0876 0.0000 5 Li :pz -0.4860 -0.0000 0.4032 0.1552 -0.1608 -0.2848 -0.0000 6 Li :dxx 0.2639 -0.4999 0.2399 1.1662 -0.1183 -0.3012 -0.0214 7 Li :dyy 0.2639 0.4999 0.2399 1.1662 -0.1183 -0.3012 0.0214 8 Li :dzz -0.2791 -0.0000 -0.7634 1.0910 -0.2703 0.1981 -0.0000 9 F :s -0.0033 0.0000 -0.0722 -0.0097 -0.0343 0.7501 0.0000 10 F :s -0.1282 0.0000 0.1333 0.0641 -0.1614 3.0412 0.0000 11 F :s -0.0139 -0.0000 1.3219 0.1945 0.2144 -4.8114 -0.0000 12 F :pz 0.2026 -0.0000 0.0088 -0.0973 -1.3858 -0.1515 0.0000 13 F :pz 0.1067 0.0000 -0.2130 -0.3307 1.8236 0.4465 -0.0000 14 F :dxx 0.0015 -0.0033 -0.0283 -0.0023 -0.0130 0.1501 0.5003 15 F :dyy 0.0015 0.0033 -0.0283 -0.0023 -0.0130 0.1501 -0.5003 16 F :dzz -0.0021 -0.0000 -0.0222 -0.0059 -0.0037 0.1557 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1341 0.0324 -1.2362 0.4736 -0.3605 0.0799 2 Li :px 0.0105 -1.0139 0.7784 -0.1477 0.0776 -0.0367 3 Li :dxz -0.0658 0.1014 0.2733 1.0936 -0.4076 0.0699 4 F :px -0.9056 0.1024 0.1457 -0.2853 -1.3935 0.0531 5 F :px -0.0463 0.0056 0.0223 -0.3140 1.9401 -0.0998 6 F :dxz 0.0084 -0.0002 0.0041 -0.0034 0.0182 1.0017 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1341 0.0324 -1.2362 0.4736 -0.3605 0.0799 2 Li :py 0.0105 -1.0139 0.7784 -0.1477 0.0776 -0.0367 3 Li :dyz -0.0658 0.1014 0.2733 1.0936 -0.4076 0.0699 4 F :py -0.9056 0.1024 0.1457 -0.2853 -1.3935 0.0531 5 F :py -0.0463 0.0056 0.0223 -0.3140 1.9401 -0.0998 6 F :dyz 0.0084 -0.0002 0.0041 -0.0034 0.0182 1.0017 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9997 -0.0428 2 F :dxy -0.0065 1.0006 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 16:46:15 2019 Host name : nazare063.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1156 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4420 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster MP2 energy : -107.1539408400384019 Iter. 1: Coupled cluster CC2 energy : -107.1536919677046313 Iter. 2: Coupled cluster CC2 energy : -107.1568340546951248 Iter. 3: Coupled cluster CC2 energy : -107.1581443920130994 Iter. 4: Coupled cluster CC2 energy : -107.1582227661739637 Iter. 5: Coupled cluster CC2 energy : -107.1582160861981805 Iter. 6: Coupled cluster CC2 energy : -107.1582291466357475 Iter. 7: Coupled cluster CC2 energy : -107.1582342897533522 Iter. 8: Coupled cluster CC2 energy : -107.1582329299245089 Iter. 9: Coupled cluster CC2 energy : -107.1582326798448150 Iter. 10: Coupled cluster CC2 energy : -107.1582326565353611 Iter. 11: Coupled cluster CC2 energy : -107.1582324630000329 Iter. 12: Coupled cluster CC2 energy : -107.1582323975338511 Iter. 13: Coupled cluster CC2 energy : -107.1582324262442540 Iter. 14: Coupled cluster CC2 energy : -107.1582324312160068 CC2 energy converged to within 0.10D-07 is -107.158232431216 Final 2-norm of the CC vector function: 5.25091895D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9446012918 Total MP2 energy: -107.1539408400 Total CC2 energy: -107.1582324312 +--------------------------------------------+ ! 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: 1334 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 30 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1997696633 5.4360090603 2 0.2604556890 7.0873598241 3 0.2675372751 7.2800595822 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.958462767963454 @@ 1 2 -106.897776742175694 @@ 1 3 -106.890695156153669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9784 % Double Excitation Contribution : 8.0216 % ||T1||/||T2|| : 3.3862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.895123 | | 1 1 | 2 2 | 14 | | -0.288554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.097389 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.076222 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.073781 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.078418 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.092599 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.059574 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.073781 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.078418 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.092599 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.059574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.191811 Printed all double excitations greater than 0.056645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8980 % Double Excitation Contribution : 7.1020 % ||T1||/||T2|| : 3.6167 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 | 25 | | -0.643683 | | 2 2 | 2 1 | 26 | | -0.212553 | | 3 3 | 1 1 | 30 | | 0.643683 | | 3 3 | 2 1 | 31 | | 0.212553 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.055307 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.055307 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.059968 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.075423 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.074085 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062616 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062616 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.059968 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.075423 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.074085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.192767 Printed all double excitations greater than 0.053299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3509 % Double Excitation Contribution : 8.6491 % ||T1||/||T2|| : 3.2499 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 | 25 | | 0.656712 | | 3 3 | 1 1 | 30 | | 0.656712 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.062242 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.073401 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.074170 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.106578 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.062412 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.063399 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.062412 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.063399 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.062242 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.073401 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.074170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.191155 Printed all double excitations greater than 0.058819 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 30 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1986660617 5.4059785346 2 0.2547505346 6.9321146742 3 0.2589850690 7.0473422159 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.959566369509304 @@ 1 2 -106.903481896632883 @@ 1 3 -106.899247362262329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7659 % Double Excitation Contribution (+/-): 1.2094 % / 2.0247 % ||T1||/||T2|| : 5.4700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.912256 | | 1 1 | 2 2 | 14 | | -0.303807 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.046741 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.039080 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.037277 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.039654 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043432 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.047104 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.037277 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.039654 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043432 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.047104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196739 Printed all double excitations greater than 0.035967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5848 % Double Excitation Contribution (+/-): 1.0653 % / 1.3499 % ||T1||/||T2|| : 6.3564 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 | 25 | | 0.644630 | | 2 2 | 2 1 | 26 | | 0.243784 | | 3 3 | 1 1 | 30 | | 0.644630 | | 3 3 | 2 1 | 31 | | 0.243784 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.035172 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.046378 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.035172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197570 Printed all double excitations greater than 0.031082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4201 % Double Excitation Contribution (+/-): 0.7254 % / 1.8545 % ||T1||/||T2|| : 6.1450 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 | 25 | | 0.653957 | | 2 2 | 2 1 | 26 | | 0.227619 | | 3 3 | 1 1 | 30 | | -0.653957 | | 3 3 | 2 1 | 31 | | -0.227619 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036353 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.051876 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.032746 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.032246 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.032746 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.032246 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197403 Printed all double excitations greater than 0.032124 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1927048399 5.2437654369 2 0.2687361521 7.3126826865 3 0.2836754703 7.7192022123 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.965527591341598 @@ 2 2 -106.889496279095468 @@ 2 3 -106.874556960950841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8604 % Double Excitation Contribution : 8.1396 % ||T1||/||T2|| : 3.3594 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 | 11 | | 0.893457 | | 1 2 | 2 1 | 12 | | -0.291835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.086857 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.092802 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.102530 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063603 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.072746 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.080476 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.077840 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.089490 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.057375 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.065621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.191688 Printed all double excitations greater than 0.057060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2490 % Double Excitation Contribution : 7.7510 % ||T1||/||T2|| : 3.4499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.906303 | | 2 1 | 2 2 | 7 | | 0.302868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.080631 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.075854 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093625 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059867 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.073318 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.072937 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.091863 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.093228 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.076301 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.192093 Printed all double excitations greater than 0.055681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6498 % Double Excitation Contribution : 7.3502 % ||T1||/||T2|| : 3.5504 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 | 11 | | 0.256393 | | 1 2 | 2 1 | 12 | | 0.880956 | | 1 2 | 3 1 | 13 | | -0.246016 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.070979 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.064912 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.079475 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.074785 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.099659 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.063649 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.066664 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.063943 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.083672 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.057521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.192510 Printed all double excitations greater than 0.054222 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1922944073 5.2325969972 2 0.2675946179 7.2816199591 3 0.2800540684 7.6206588536 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.965938023960874 @@ 2 2 -106.890637813354516 @@ 2 3 -106.878178362859245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0761 % Double Excitation Contribution (+/-): 0.9205 % / 2.0034 % ||T1||/||T2|| : 5.7620 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 | 11 | | 0.912207 | | 1 2 | 2 1 | 12 | | -0.314862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.040059 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.042904 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.052020 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.037059 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.040865 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.034774 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.039668 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.042225 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.045649 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.037471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197054 Printed all double excitations greater than 0.034199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0621 % Double Excitation Contribution (+/-): 1.0088 % / 1.9291 % ||T1||/||T2|| : 5.7479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.923298 | | 2 1 | 2 2 | 7 | | 0.323818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.035382 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.036953 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.043467 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047173 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.037233 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.034430 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.037065 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042952 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046688 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.046821 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.039036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3417 % Double Excitation Contribution (+/-): 0.8331 % / 1.8252 % ||T1||/||T2|| : 6.0512 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 | 11 | | 0.278630 | | 1 2 | 2 1 | 12 | | 0.887995 | | 1 2 | 3 1 | 13 | | -0.263216 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | -0.035735 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.036814 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.037109 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.046520 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.033314 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.037016 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.041925 | | 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | -0.033180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197324 Printed all double excitations greater than 0.032609 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1927048399 5.2437654369 2 0.2687361521 7.3126826865 3 0.2836754703 7.7192022123 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.965527591341598 @@ 3 2 -106.889496279095468 @@ 3 3 -106.874556960950841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8604 % Double Excitation Contribution : 8.1396 % ||T1||/||T2|| : 3.3594 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 | 13 | | 0.893457 | | 1 3 | 2 1 | 14 | | -0.291835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.072746 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.077840 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.089490 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.057375 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.086857 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.092802 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.102530 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063603 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.080476 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.065621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.191688 Printed all double excitations greater than 0.057060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2490 % Double Excitation Contribution : 7.7510 % ||T1||/||T2|| : 3.4499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.906303 | | 3 1 | 2 2 | 7 | | 0.302868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.073318 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.072937 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.091863 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059856 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.080631 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.075854 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093625 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059867 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.093228 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.076301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.192093 Printed all double excitations greater than 0.055681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6498 % Double Excitation Contribution : 7.3502 % ||T1||/||T2|| : 3.5504 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 | 13 | | 0.256393 | | 1 3 | 2 1 | 14 | | 0.880956 | | 1 3 | 3 1 | 15 | | -0.246016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.070979 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.064912 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.066664 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.063943 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.083672 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.057521 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.079475 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.074785 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.099659 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.063649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.192510 Printed all double excitations greater than 0.054222 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1922944073 5.2325969972 2 0.2675946179 7.2816199591 3 0.2800540684 7.6206588536 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.965938023960888 @@ 3 2 -106.890637813354516 @@ 3 3 -106.878178362859245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0761 % Double Excitation Contribution (+/-): 0.9205 % / 2.0034 % ||T1||/||T2|| : 5.7620 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 | 13 | | 0.912207 | | 1 3 | 2 1 | 14 | | -0.314862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.037059 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.039668 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.045649 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.040059 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.042904 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.052020 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.040865 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.037471 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.042225 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.034774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197054 Printed all double excitations greater than 0.034199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0621 % Double Excitation Contribution (+/-): 1.0088 % / 1.9291 % ||T1||/||T2|| : 5.7479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.923298 | | 3 1 | 2 2 | 7 | | 0.323818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.037233 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.037065 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046688 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.035382 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.036953 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043467 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047173 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.046821 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.039036 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.034430 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3417 % Double Excitation Contribution (+/-): 0.8331 % / 1.8252 % ||T1||/||T2|| : 6.0512 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 | 13 | | 0.278630 | | 1 3 | 2 1 | 14 | | 0.887995 | | 1 3 | 3 1 | 15 | | -0.263216 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | -0.035735 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.033314 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.041925 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.036814 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.037109 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.046520 | | 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | -0.033180 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.037016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197324 Printed all double excitations greater than 0.032609 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2604565730 7.0873838767 2 0.2620153476 7.1298002918 3 0.3601308410 9.7996586806 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.897775858259607 @@ 4 2 -106.896217083641005 @@ 4 3 -106.798101590206969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1292 % Double Excitation Contribution : 7.8708 % ||T1||/||T2|| : 3.4213 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 | 10 | | 0.641024 | | 2 3 | 2 1 | 11 | | 0.211676 | | 3 2 | 1 1 | 5 | | 0.641004 | | 3 2 | 2 1 | 6 | | 0.211669 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.062708 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.060167 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.072227 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.056709 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.056707 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063917 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063918 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.062710 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.060169 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.072229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191968 Printed all double excitations greater than 0.056110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4989 % Double Excitation Contribution : 7.5011 % ||T1||/||T2|| : 3.5116 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 | 10 | | -0.642921 | | 2 3 | 2 1 | 11 | | -0.210123 | | 3 2 | 1 1 | 5 | | 0.642976 | | 3 2 | 2 1 | 6 | | 0.210140 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.055652 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.058392 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071994 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.055647 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.055305 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.055652 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.064143 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.055301 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.064138 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.055646 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.058387 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.192353 Printed all double excitations greater than 0.054776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2411 % Double Excitation Contribution : 7.7589 % ||T1||/||T2|| : 3.4480 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 | 10 | | -0.209944 | | 2 3 | 2 1 | 11 | | 0.641588 | | 3 2 | 1 1 | 5 | | -0.209925 | | 3 2 | 2 1 | 6 | | 0.641529 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.070269 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.059501 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.062699 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.064578 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.059506 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.062705 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.064582 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.070275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192084 Printed all double excitations greater than 0.055710 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2589852983 7.0473484555 2 0.2614688864 7.1149303264 3 0.3588767424 9.7655329212 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.899247132963922 @@ 4 2 -106.896763544830151 @@ 4 3 -106.799355688825813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4201 % Double Excitation Contribution (+/-): 0.7254 % / 1.8545 % ||T1||/||T2|| : 6.1450 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 | 10 | | 0.653952 | | 2 3 | 2 1 | 11 | | 0.227612 | | 3 2 | 1 1 | 5 | | 0.653965 | | 3 2 | 2 1 | 6 | | 0.227617 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036420 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032186 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032186 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197403 Printed all double excitations greater than 0.032124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2626 % Double Excitation Contribution (+/-): 0.7533 % / 1.9840 % ||T1||/||T2|| : 5.9608 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 | 10 | | 0.658645 | | 2 3 | 2 1 | 11 | | 0.217135 | | 3 2 | 1 1 | 5 | | -0.658582 | | 3 2 | 2 1 | 6 | | -0.217115 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.037108 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197244 Printed all double excitations greater than 0.033090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2295 % Double Excitation Contribution (+/-): 0.8404 % / 1.9301 % ||T1||/||T2|| : 5.9240 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 | 10 | | -0.226546 | | 2 3 | 2 1 | 11 | | 0.652864 | | 3 2 | 1 1 | 5 | | -0.226585 | | 3 2 | 2 1 | 6 | | 0.652991 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.035122 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.035114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033290 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.1582324312160068 Iter. 1: Coupled cluster CCSD energy : -107.1503923749132383 Iter. 2: Coupled cluster CCSD energy : -107.1526294300402924 Iter. 3: Coupled cluster CCSD energy : -107.1540189682162350 Iter. 4: Coupled cluster CCSD energy : -107.1539028273769958 Iter. 5: Coupled cluster CCSD energy : -107.1538497026071184 Iter. 6: Coupled cluster CCSD energy : -107.1538203414688155 Iter. 7: Coupled cluster CCSD energy : -107.1538076519621114 Iter. 8: Coupled cluster CCSD energy : -107.1538044418307578 Iter. 9: Coupled cluster CCSD energy : -107.1538051922265851 Iter. 10: Coupled cluster CCSD energy : -107.1538053675946429 Iter. 11: Coupled cluster CCSD energy : -107.1538055216343963 Iter. 12: Coupled cluster CCSD energy : -107.1538055207669657 CCSD energy converged to within 0.10D-07 is -107.153805520767 Final 2-norm of the CC vector function: 2.02623423D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9446012918 Total RSTAR energy: -107.1582324312 Total CCSD energy: -107.1538055208 +--------------------------------------------+ ! 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: 1334 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 0.2403415559 6.5400264187 2 0.2887032043 7.8560138157 3 0.3080563495 8.3826396839 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.913463964885253 @@ 1 2 -106.865102316435639 @@ 1 3 -106.845749171292823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4627 % Double Excitation Contribution : 4.5373 % ||T1||/||T2|| : 4.5869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.891917 | | 1 1 | 2 2 | 14 | | -0.341317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.064855 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070609 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.047635 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.066305 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050536 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.047635 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.066305 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195410 Printed all double excitations greater than 0.042602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3980 % Double Excitation Contribution : 4.6020 % ||T1||/||T2|| : 4.5530 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 | 25 | | -0.633608 | | 2 2 | 2 1 | 26 | | -0.256823 | | 3 3 | 1 1 | 30 | | 0.633608 | | 3 3 | 2 1 | 31 | | 0.256823 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.055665 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.064698 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | -0.045158 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.055665 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.064698 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.045158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195344 Printed all double excitations greater than 0.042905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1728 % Double Excitation Contribution : 4.8272 % ||T1||/||T2|| : 4.4402 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 | 25 | | 0.664602 | | 3 3 | 1 1 | 30 | | 0.664602 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.050800 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.062271 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.046885 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.058197 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.047505 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.047505 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.050800 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.062271 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.046885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.195113 Printed all double excitations greater than 0.043942 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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 0.2375770900 6.4648014750 2 0.2790574027 7.5935382010 3 0.2852215530 7.7612732636 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.916228430784827 @@ 1 2 -106.874748118084014 @@ 1 3 -106.868583967767108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3850 % Double Excitation Contribution (+/-): 0.4989 % / 1.1161 % ||T1||/||T2|| : 7.8052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.892801 | | 1 1 | 2 2 | 14 | | -0.354831 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.029760 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.035271 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.027753 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.033300 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.027753 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.033300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6639 % Double Excitation Contribution (+/-): 0.5172 % / 0.8189 % ||T1||/||T2|| : 8.5933 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 | 25 | | 0.620160 | | 2 2 | 2 1 | 26 | | 0.289738 | | 3 3 | 1 1 | 30 | | 0.620160 | | 3 3 | 2 1 | 31 | | 0.289738 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025624 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.024125 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5627 % Double Excitation Contribution (+/-): 0.3112 % / 1.1261 % ||T1||/||T2|| : 8.2811 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 | 25 | | 0.635297 | | 2 2 | 2 1 | 26 | | 0.274546 | | 3 3 | 1 1 | 30 | | -0.635297 | | 3 3 | 2 1 | 31 | | -0.274546 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.026887 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.028523 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.025600 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.025600 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.026887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023977 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.2263155850 6.1583603373 2 0.3037470482 8.2653776305 3 0.3130828385 8.5194174070 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.927489935724296 @@ 2 2 -106.850058472592565 @@ 2 3 -106.840722682303110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1524 % Double Excitation Contribution : 4.8476 % ||T1||/||T2|| : 4.4304 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 | 11 | | 0.892983 | | 1 2 | 2 1 | 12 | | -0.334543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.050048 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.061464 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.084421 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.064033 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.051466 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.048606 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.066147 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.049152 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.053197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195092 Printed all double excitations greater than 0.044035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4574 % Double Excitation Contribution : 4.5426 % ||T1||/||T2|| : 4.5841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.891386 | | 2 1 | 2 2 | 7 | | 0.374951 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.044796 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.048614 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.067780 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050563 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.045397 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.065269 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.061238 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069283 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.049880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195405 Printed all double excitations greater than 0.042627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4215 % Double Excitation Contribution : 4.5785 % ||T1||/||T2|| : 4.5652 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 | 11 | | 0.295650 | | 1 2 | 2 1 | 12 | | 0.865221 | | 1 2 | 3 1 | 13 | | -0.296382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.044322 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.052090 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.047613 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.053269 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.081323 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.063555 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.061051 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.048837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042795 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.2238313077 6.0907597118 2 0.3011942403 8.1959121950 3 0.3083240856 8.3899251538 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.929974213075539 @@ 2 2 -106.852611280452408 @@ 2 3 -106.845481435191942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4240 % Double Excitation Contribution (+/-): 0.3914 % / 1.1847 % ||T1||/||T2|| : 7.9026 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 | 11 | | 0.894866 | | 1 2 | 2 1 | 12 | | -0.365510 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.028876 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.041495 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.031936 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.025575 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.027590 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.033379 | | 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | 0.026703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4804 % Double Excitation Contribution (+/-): 0.4225 % / 1.0971 % ||T1||/||T2|| : 8.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.893269 | | 2 1 | 2 2 | 7 | | 0.398886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.025737 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033108 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025081 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027441 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.032882 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.030212 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.034912 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5203 % Double Excitation Contribution (+/-): 0.3605 % / 1.1192 % ||T1||/||T2|| : 8.1598 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 | 11 | | 0.331398 | | 1 2 | 2 1 | 12 | | 0.854985 | | 1 2 | 3 1 | 13 | | -0.312502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | 0.025820 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.025911 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.037485 | | 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.030947 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.030532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024328 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.2263155850 6.1583603373 2 0.3037470482 8.2653776305 3 0.3130828385 8.5194174070 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.927489935724296 @@ 3 2 -106.850058472592565 @@ 3 3 -106.840722682303110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1524 % Double Excitation Contribution : 4.8476 % ||T1||/||T2|| : 4.4304 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 | 13 | | 0.892983 | | 1 3 | 2 1 | 14 | | -0.334543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.048606 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.066147 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.049152 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.050048 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.061464 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.084421 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.064033 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.051466 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.053197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195092 Printed all double excitations greater than 0.044035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4574 % Double Excitation Contribution : 4.5426 % ||T1||/||T2|| : 4.5841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.891386 | | 3 1 | 2 2 | 7 | | 0.374951 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.045397 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.065269 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.049880 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.044796 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.048614 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.067780 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050563 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.061238 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195405 Printed all double excitations greater than 0.042627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4215 % Double Excitation Contribution : 4.5785 % ||T1||/||T2|| : 4.5652 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 | 13 | | 0.295650 | | 1 3 | 2 1 | 14 | | 0.865221 | | 1 3 | 3 1 | 15 | | -0.296382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.044322 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.052090 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.061051 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.048837 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.047613 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.053269 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.081323 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.063555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042795 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.2238313077 6.0907597118 2 0.3011942403 8.1959121950 3 0.3083240856 8.3899251538 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.929974213075539 @@ 3 2 -106.852611280452408 @@ 3 3 -106.845481435191928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4240 % Double Excitation Contribution (+/-): 0.3914 % / 1.1847 % ||T1||/||T2|| : 7.9026 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 | 13 | | 0.894866 | | 1 3 | 2 1 | 14 | | -0.365510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.033379 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.028876 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.041495 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.031936 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.025575 | | 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | 0.026703 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.027590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4804 % Double Excitation Contribution (+/-): 0.4225 % / 1.0971 % ||T1||/||T2|| : 8.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.893269 | | 3 1 | 2 2 | 7 | | 0.398886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.032882 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025040 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.025737 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033108 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025081 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.030212 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.034912 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5203 % Double Excitation Contribution (+/-): 0.3605 % / 1.1192 % ||T1||/||T2|| : 8.1598 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 | 13 | | 0.331398 | | 1 3 | 2 1 | 14 | | 0.854985 | | 1 3 | 3 1 | 15 | | -0.312502 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | 0.025820 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.030532 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.025911 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.037485 | | 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.030947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024328 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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 0.2887033820 7.8560186516 2 0.2900658262 7.8930926442 3 0.3904761222 10.6253957850 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.865102138719763 @@ 4 2 -106.863739694519495 @@ 4 3 -106.763329398602309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0675 % Double Excitation Contribution : 4.9325 % ||T1||/||T2|| : 4.3902 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 | 10 | | 0.632512 | | 2 3 | 2 1 | 11 | | 0.256371 | | 3 2 | 1 1 | 5 | | 0.632512 | | 3 2 | 2 1 | 6 | | 0.256371 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.059194 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.044815 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.047976 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.047976 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.059194 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.044815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3546 % Double Excitation Contribution : 4.6454 % ||T1||/||T2|| : 4.5306 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 | 10 | | -0.633782 | | 2 3 | 2 1 | 11 | | -0.256051 | | 3 2 | 1 1 | 5 | | 0.633781 | | 3 2 | 2 1 | 6 | | 0.256050 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.058367 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.044634 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.047761 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.047761 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.058367 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | -0.044634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195299 Printed all double excitations greater than 0.043106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1802 % Double Excitation Contribution : 4.8198 % ||T1||/||T2|| : 4.4438 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 | 10 | | -0.268949 | | 2 3 | 2 1 | 11 | | 0.628691 | | 3 2 | 1 1 | 5 | | -0.268942 | | 3 2 | 2 1 | 6 | | 0.628674 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.059209 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.048429 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.045583 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.048430 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.045584 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.059211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195121 Printed all double excitations greater than 0.043908 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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 0.2852163670 7.7611321449 2 0.2894737322 7.8769809460 3 0.3885565292 10.5731610027 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.868589153787170 @@ 4 2 -106.864331788552477 @@ 4 3 -106.765248991590170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5627 % Double Excitation Contribution (+/-): 0.3112 % / 1.1262 % ||T1||/||T2|| : 8.2809 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 | 10 | | 0.635296 | | 2 3 | 2 1 | 11 | | 0.274543 | | 3 2 | 1 1 | 5 | | 0.635296 | | 3 2 | 2 1 | 6 | | 0.274543 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029152 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4768 % Double Excitation Contribution (+/-): 0.3235 % / 1.1997 % ||T1||/||T2|| : 8.0405 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 | 10 | | 0.643118 | | 2 3 | 2 1 | 11 | | 0.261794 | | 3 2 | 1 1 | 5 | | -0.643121 | | 3 2 | 2 1 | 6 | | -0.261795 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.029977 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.024684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4585 % Double Excitation Contribution (+/-): 0.3657 % / 1.1758 % ||T1||/||T2|| : 7.9919 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 | 10 | | -0.290399 | | 2 3 | 2 1 | 11 | | 0.629642 | | 3 2 | 1 1 | 5 | | -0.290400 | | 3 2 | 2 1 | 6 | | 0.629645 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.028866 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.028866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024832 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.1538055207669657 Iter. 1: Coupled cluster CC3 energy : -107.1578291225233954 Iter. 2: Coupled cluster CC3 energy : -107.1573059037365852 Iter. 3: Coupled cluster CC3 energy : -107.1574306480003997 Iter. 4: Coupled cluster CC3 energy : -107.1574779114414468 Iter. 5: Coupled cluster CC3 energy : -107.1574898206165187 Iter. 6: Coupled cluster CC3 energy : -107.1574890452559004 Iter. 7: Coupled cluster CC3 energy : -107.1574887902278448 Iter. 8: Coupled cluster CC3 energy : -107.1574887992029090 CC3 energy converged to within 0.10D-07 is -107.157488799203 Final 2-norm of the CC vector function: 8.36936021D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9446012918 Total RSTAR energy: -107.1538055208 Total CC3 energy: -107.1574887992 +--------------------------------------------+ ! 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: 1334 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= 0.308056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2365122209 6.4358249131 2 0.2892932813 7.8720706281 3 0.3045404652 8.2869676072 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.920976578310146 @@ 1 2 -106.868195517855497 @@ 1 3 -106.852948333958764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6143 % Double Excitation Contribution : 9.3857 % ||T1||/||T2|| : 3.1072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.871791 | | 1 1 | 2 2 | 14 | | -0.321813 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.101995 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070922 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.080567 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.089087 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.103390 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.080567 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.089087 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.103390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.190383 Printed all double excitations greater than 0.061272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2499 % Double Excitation Contribution : 7.7501 % ||T1||/||T2|| : 3.4501 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 | 25 | | -0.621527 | | 2 2 | 2 1 | 26 | | -0.256091 | | 3 3 | 1 1 | 30 | | 0.621527 | | 3 3 | 2 1 | 31 | | 0.256091 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.083559 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084453 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062282 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062282 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.083559 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192094 Printed all double excitations greater than 0.055678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2522 % Double Excitation Contribution : 9.7478 % ||T1||/||T2|| : 3.0428 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 | 25 | | 0.646310 | | 3 3 | 1 1 | 30 | | 0.646310 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081918 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.084257 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.111442 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.073922 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.071192 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.073922 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.071192 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081918 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.190002 Printed all double excitations greater than 0.062443 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= 0.304540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236529 6.436283 2 0.289298 7.872212 3 0.304556 8.287385 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.852932992788908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6319 % Double Excitation Contribution : 9.3681 % ||T1||/||T2|| : 3.1104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.871877 | | 1 1 | 2 2 | 14 | | -0.321840 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.101891 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070931 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.080421 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.088961 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.103297 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.080421 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.088961 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.103297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.190402 Printed all double excitations greater than 0.061215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2585 % Double Excitation Contribution : 7.7415 % ||T1||/||T2|| : 3.4522 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 | 25 | | -0.621579 | | 2 2 | 2 1 | 26 | | -0.256057 | | 3 3 | 1 1 | 30 | | 0.621579 | | 3 3 | 2 1 | 31 | | 0.256057 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.083490 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084413 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062240 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062240 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.083490 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192103 Printed all double excitations greater than 0.055647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2696 % Double Excitation Contribution : 9.7304 % ||T1||/||T2|| : 3.0458 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 | 25 | | 0.646374 | | 3 3 | 1 1 | 30 | | 0.646374 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081832 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.084203 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.111263 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.073821 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.071133 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.073821 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.071133 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081832 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.190021 Printed all double excitations greater than 0.062387 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= 0.289298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236611 6.438509 2 0.289318 7.872735 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.868171112496881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7064 % Double Excitation Contribution : 9.2936 % ||T1||/||T2|| : 3.1241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.872232 | | 1 1 | 2 2 | 14 | | -0.322007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.101456 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070978 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.079795 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.088412 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.102896 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.079795 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.088412 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.102896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.190480 Printed all double excitations greater than 0.060971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2961 % Double Excitation Contribution : 7.7039 % ||T1||/||T2|| : 3.4613 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 | 25 | | -0.621739 | | 2 2 | 2 1 | 26 | | -0.256037 | | 3 3 | 1 1 | 30 | | 0.621739 | | 3 3 | 2 1 | 31 | | 0.256037 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.083187 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084239 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062049 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062049 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.083187 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192142 Printed all double excitations greater than 0.055512 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236873 6.445649 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236873 6.445643 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.920615777403384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9471 % Double Excitation Contribution : 9.0529 % ||T1||/||T2|| : 3.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.873205 | | 1 1 | 2 2 | 14 | | -0.323023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.100012 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.071105 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.077753 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.086612 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.101562 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.077753 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.086612 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.101562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.190732 Printed all double excitations greater than 0.060176 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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= 0.285222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2347269776 6.3872459714 2 0.2815473872 7.6612941255 3 0.2868408601 7.8053368516 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.922761821622530 @@ 1 2 -106.875941412037875 @@ 1 3 -106.870647939092649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2335 % Double Excitation Contribution (+/-): 1.4209 % / 2.3456 % ||T1||/||T2|| : 5.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.889196 | | 1 1 | 2 2 | 14 | | -0.339394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.047292 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.040386 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.041963 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.044743 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.046727 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052373 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.040386 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.041963 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.044743 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.046727 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5357 % Double Excitation Contribution (+/-): 1.1655 % / 1.2988 % ||T1||/||T2|| : 6.2912 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 | 25 | | 0.618803 | | 2 2 | 2 1 | 26 | | 0.287667 | | 3 3 | 1 1 | 30 | | 0.618803 | | 3 3 | 2 1 | 31 | | 0.287667 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034792 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.047272 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035022 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.032090 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035022 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.032090 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3614 % Double Excitation Contribution (+/-): 0.5948 % / 2.0438 % ||T1||/||T2|| : 6.0744 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 | 25 | | 0.631373 | | 2 2 | 2 1 | 26 | | 0.273398 | | 3 3 | 1 1 | 30 | | -0.631373 | | 3 3 | 2 1 | 31 | | -0.273398 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036427 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.051562 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.038195 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.036504 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.038195 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.036504 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032488 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= 0.286841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234744 6.387712 2 0.281559 7.661618 3 0.286853 7.805661 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.870636042770116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2335 % Double Excitation Contribution (+/-): 1.4209 % / 2.3456 % ||T1||/||T2|| : 5.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.889195 | | 1 1 | 2 2 | 14 | | -0.339394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.047292 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.040386 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.041963 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.044743 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.046727 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052373 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.040386 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.041963 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.044743 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.046727 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5356 % Double Excitation Contribution (+/-): 1.1655 % / 1.2988 % ||T1||/||T2|| : 6.2912 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 | 25 | | 0.618803 | | 2 2 | 2 1 | 26 | | 0.287667 | | 3 3 | 1 1 | 30 | | 0.618803 | | 3 3 | 2 1 | 31 | | 0.287667 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034792 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.047272 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035022 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.032090 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035022 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.032090 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3614 % Double Excitation Contribution (+/-): 0.5948 % / 2.0438 % ||T1||/||T2|| : 6.0744 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 | 25 | | 0.631373 | | 2 2 | 2 1 | 26 | | 0.273398 | | 3 3 | 1 1 | 30 | | -0.631373 | | 3 3 | 2 1 | 31 | | -0.273398 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036427 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.051562 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.038195 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.036504 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.038195 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.036504 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032488 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= 0.281559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234751 6.387890 2 0.281551 7.661393 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.875937784135672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2417 % Double Excitation Contribution (+/-): 1.4175 % / 2.3408 % ||T1||/||T2|| : 5.0604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.889244 | | 1 1 | 2 2 | 14 | | -0.339390 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.047232 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.040313 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.041901 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.044679 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.046679 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052324 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.040313 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.041901 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.044679 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.046679 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.196206 Printed all double excitations greater than 0.038772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5391 % Double Excitation Contribution (+/-): 1.1636 % / 1.2973 % ||T1||/||T2|| : 6.2956 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 | 25 | | 0.618822 | | 2 2 | 2 1 | 26 | | 0.287657 | | 3 3 | 1 1 | 30 | | 0.618822 | | 3 3 | 2 1 | 31 | | 0.287657 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034767 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.047207 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.034985 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.032069 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.034985 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.032069 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197524 Printed all double excitations greater than 0.031375 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234942 6.393091 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234944 6.393144 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.922545063359379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3458 % Double Excitation Contribution (+/-): 1.3689 % / 2.2853 % ||T1||/||T2|| : 5.1348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.889520 | | 1 1 | 2 2 | 14 | | -0.340031 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.046616 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.039393 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040985 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.043862 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.046020 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051699 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.039393 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040985 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.043862 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.046020 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.196312 Printed all double excitations greater than 0.038232 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.313083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2247818476 6.1166252184 2 0.3025878981 8.2338355521 3 0.3145607344 8.5596330013 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.932706951606022 @@ 2 2 -106.854900901117489 @@ 2 3 -106.842928064797704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8278 % Double Excitation Contribution : 9.1722 % ||T1||/||T2|| : 3.1468 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 | 11 | | 0.873087 | | 1 2 | 2 1 | 12 | | -0.321885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.083756 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.095688 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.115589 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063004 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.077229 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.083954 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.086280 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.099396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.190607 Printed all double excitations greater than 0.060571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4112 % Double Excitation Contribution : 8.5888 % ||T1||/||T2|| : 3.2624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.870942 | | 2 1 | 2 2 | 7 | | 0.370606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.079549 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.083956 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099775 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.075416 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.081531 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097654 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.091704 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191218 Printed all double excitations greater than 0.058613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8431 % Double Excitation Contribution : 8.1569 % ||T1||/||T2|| : 3.3555 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 | 11 | | 0.282765 | | 1 2 | 2 1 | 12 | | 0.851391 | | 1 2 | 3 1 | 13 | | -0.287757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.069652 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.077261 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.082290 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.107667 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.063092 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.068346 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.071931 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.088001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191670 Printed all double excitations greater than 0.057120 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= 0.314561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224776 6.116478 2 0.302580 8.233617 3 0.314555 8.559480 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.842933672312910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8218 % Double Excitation Contribution : 9.1782 % ||T1||/||T2|| : 3.1457 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 | 11 | | 0.873055 | | 1 2 | 2 1 | 12 | | -0.321872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.083801 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.095727 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.115620 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063007 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.077277 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.083990 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.086321 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.099427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.190601 Printed all double excitations greater than 0.060591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4059 % Double Excitation Contribution : 8.5941 % ||T1||/||T2|| : 3.2613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.870917 | | 2 1 | 2 2 | 7 | | 0.370587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.079590 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.083993 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099802 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.075460 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.081571 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097686 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.091733 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191213 Printed all double excitations greater than 0.058631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8386 % Double Excitation Contribution : 8.1614 % ||T1||/||T2|| : 3.3545 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 | 11 | | 0.282757 | | 1 2 | 2 1 | 12 | | 0.851370 | | 1 2 | 3 1 | 13 | | -0.287741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.069679 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.077294 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.082324 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.107687 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.063088 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.068386 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.071965 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.088027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191665 Printed all double excitations greater than 0.057136 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= 0.302580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224816 6.117560 2 0.302611 8.234473 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.854877482192407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8699 % Double Excitation Contribution : 9.1301 % ||T1||/||T2|| : 3.1548 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 | 11 | | 0.873298 | | 1 2 | 2 1 | 12 | | -0.321950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.083447 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.095411 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.115373 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063034 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.076861 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.083684 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.085955 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.099160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.190651 Printed all double excitations greater than 0.060432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4494 % Double Excitation Contribution : 8.5506 % ||T1||/||T2|| : 3.2703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.871157 | | 2 1 | 2 2 | 7 | | 0.370606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.079230 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.083662 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099554 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.075074 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.081230 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097437 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.091463 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191258 Printed all double excitations greater than 0.058483 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225069 6.124428 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225068 6.124417 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.932420590849318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1581 % Double Excitation Contribution : 8.8419 % ||T1||/||T2|| : 3.2109 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 | 11 | | 0.874662 | | 1 2 | 2 1 | 12 | | -0.322625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.081342 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.093519 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.113897 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063197 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.074257 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.081857 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.083642 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.097450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.190953 Printed all double excitations greater than 0.059471 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.308324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2233084909 6.0765331428 2 0.3008259416 8.1858902785 3 0.3103255385 8.4443874574 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.934180308319256 @@ 2 2 -106.856662857555875 @@ 2 3 -106.847163260735982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7235 % Double Excitation Contribution (+/-): 0.9469 % / 2.3296 % ||T1||/||T2|| : 5.4333 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 | 11 | | 0.890886 | | 1 2 | 2 1 | 12 | | -0.351990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.041075 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047043 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.057990 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.036365 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.039443 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.042492 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.040116 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044088 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.044973 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.050695 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.037873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8573 % Double Excitation Contribution (+/-): 0.9966 % / 2.1462 % ||T1||/||T2|| : 5.5515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.886843 | | 2 1 | 2 2 | 7 | | 0.396022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.036368 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.040565 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041705 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049703 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.036088 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.038248 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.038814 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.041378 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.044169 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049649 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.046327 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.035716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.035456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1531 % Double Excitation Contribution (+/-): 0.7987 % / 2.0483 % ||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 | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.313631 | | 1 2 | 2 1 | 12 | | 0.855238 | | 1 2 | 3 1 | 13 | | -0.306238 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | -0.035270 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.036110 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.040578 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.050807 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.034458 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.035936 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036881 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.044464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033746 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= 0.310326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223295 6.076168 2 0.300818 8.185676 3 0.310341 8.444813 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.847147630656167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7201 % Double Excitation Contribution (+/-): 0.9479 % / 2.3320 % ||T1||/||T2|| : 5.4304 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 | 11 | | 0.890888 | | 1 2 | 2 1 | 12 | | -0.351935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.041115 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047070 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.058009 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.036400 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.039482 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.042515 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.040147 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044124 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.044988 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.050720 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.037895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196693 Printed all double excitations greater than 0.036221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8543 % Double Excitation Contribution (+/-): 0.9976 % / 2.1481 % ||T1||/||T2|| : 5.5488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.886829 | | 2 1 | 2 2 | 7 | | 0.396017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.036402 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.040598 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041727 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049726 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.036120 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.038279 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.038840 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.041406 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.044191 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049669 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.046348 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.035722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196829 Printed all double excitations greater than 0.035472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1530 % Double Excitation Contribution (+/-): 0.7987 % / 2.0483 % ||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 | | +=============================================================================+ | 1 2 | 1 1 | 11 | | 0.313593 | | 1 2 | 2 1 | 12 | | 0.855252 | | 1 2 | 3 1 | 13 | | -0.306232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | -0.035270 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.036109 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.040577 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.050807 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.034457 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.035935 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036881 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.044464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197132 Printed all double excitations greater than 0.033746 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= 0.300818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223323 6.076935 2 0.300841 8.186303 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.856647700950944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7362 % Double Excitation Contribution (+/-): 0.9422 % / 2.3216 % ||T1||/||T2|| : 5.4441 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 | 11 | | 0.890953 | | 1 2 | 2 1 | 12 | | -0.351980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.040962 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.046933 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.057906 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.036214 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.039309 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.042385 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039982 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043971 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.044869 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.050608 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.037764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196709 Printed all double excitations greater than 0.036132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8688 % Double Excitation Contribution (+/-): 0.9923 % / 2.1388 % ||T1||/||T2|| : 5.5621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.886918 | | 2 1 | 2 2 | 7 | | 0.396005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.036243 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.040461 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041619 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049626 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.035953 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.038120 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.038691 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.041265 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.044083 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049563 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.046231 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.035723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196844 Printed all double excitations greater than 0.035390 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223519 6.082270 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223521 6.082315 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.933967837644744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8586 % Double Excitation Contribution (+/-): 0.8988 % / 2.2426 % ||T1||/||T2|| : 5.5527 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 | 11 | | 0.891273 | | 1 2 | 2 1 | 12 | | -0.352805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.039795 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.045865 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.057092 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.037988 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.041397 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038668 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042790 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.043909 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.049710 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.036779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035448 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.313083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2247818476 6.1166252184 2 0.3025878981 8.2338355521 3 0.3145607344 8.5596330013 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.932706951606022 @@ 3 2 -106.854900901117489 @@ 3 3 -106.842928064797704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8278 % Double Excitation Contribution : 9.1722 % ||T1||/||T2|| : 3.1468 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 | 13 | | 0.873087 | | 1 3 | 2 1 | 14 | | -0.321885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.077229 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.086280 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.099396 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.083756 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.095688 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.115589 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063004 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.083954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.190607 Printed all double excitations greater than 0.060571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4112 % Double Excitation Contribution : 8.5888 % ||T1||/||T2|| : 3.2624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.870942 | | 3 1 | 2 2 | 7 | | 0.370606 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.075416 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.081531 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097654 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.079549 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.083956 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099775 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.091704 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191218 Printed all double excitations greater than 0.058613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8431 % Double Excitation Contribution : 8.1569 % ||T1||/||T2|| : 3.3555 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 | 13 | | 0.282765 | | 1 3 | 2 1 | 14 | | 0.851391 | | 1 3 | 3 1 | 15 | | -0.287757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.069652 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.068346 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.071931 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.088001 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.077261 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.082290 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.107667 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.063092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191670 Printed all double excitations greater than 0.057120 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= 0.314561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224776 6.116478 2 0.302580 8.233617 3 0.314555 8.559480 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.842933672312924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8218 % Double Excitation Contribution : 9.1782 % ||T1||/||T2|| : 3.1457 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 | 13 | | 0.873055 | | 1 3 | 2 1 | 14 | | -0.321872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.077277 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.086321 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.099427 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.083801 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.095727 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.115620 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063007 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.083990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.190601 Printed all double excitations greater than 0.060591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4059 % Double Excitation Contribution : 8.5941 % ||T1||/||T2|| : 3.2613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.870917 | | 3 1 | 2 2 | 7 | | 0.370587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.075460 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.081571 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097686 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.079590 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.083993 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099802 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.091733 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191213 Printed all double excitations greater than 0.058631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8386 % Double Excitation Contribution : 8.1614 % ||T1||/||T2|| : 3.3545 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 | 13 | | 0.282757 | | 1 3 | 2 1 | 14 | | 0.851370 | | 1 3 | 3 1 | 15 | | -0.287741 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.069679 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.068386 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.071965 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.088027 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.077294 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.082324 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.107687 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.063088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191665 Printed all double excitations greater than 0.057136 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= 0.302580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224816 6.117560 2 0.302611 8.234473 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.854877482192407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8699 % Double Excitation Contribution : 9.1301 % ||T1||/||T2|| : 3.1548 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 | 13 | | 0.873298 | | 1 3 | 2 1 | 14 | | -0.321950 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.076861 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.085955 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.099160 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.083447 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.095411 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.115373 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063034 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.083684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.190651 Printed all double excitations greater than 0.060432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4494 % Double Excitation Contribution : 8.5506 % ||T1||/||T2|| : 3.2703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.871157 | | 3 1 | 2 2 | 7 | | 0.370606 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.075074 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.081230 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097437 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.079230 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.083662 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099554 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.091463 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191258 Printed all double excitations greater than 0.058483 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225069 6.124428 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225068 6.124417 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.932420590849318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1581 % Double Excitation Contribution : 8.8419 % ||T1||/||T2|| : 3.2109 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 | 13 | | 0.874662 | | 1 3 | 2 1 | 14 | | -0.322625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.074257 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.083642 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.097450 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.081342 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.093519 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.113897 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063197 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.081857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.190953 Printed all double excitations greater than 0.059471 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.308324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2233084909 6.0765331428 2 0.3008259416 8.1858902785 3 0.3103255385 8.4443874574 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.934180308319256 @@ 3 2 -106.856662857555875 @@ 3 3 -106.847163260735982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7235 % Double Excitation Contribution (+/-): 0.9469 % / 2.3296 % ||T1||/||T2|| : 5.4333 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 | 13 | | 0.890886 | | 1 3 | 2 1 | 14 | | -0.351990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.039443 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044088 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.050695 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.041075 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047043 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.057990 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.042492 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.037873 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.036365 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.044973 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.040116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8573 % Double Excitation Contribution (+/-): 0.9966 % / 2.1462 % ||T1||/||T2|| : 5.5515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.886843 | | 3 1 | 2 2 | 7 | | 0.396022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.038248 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.041378 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049649 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.036368 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.040565 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041705 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049703 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.046327 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.035716 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.036088 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.038814 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.044169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.035456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1531 % Double Excitation Contribution (+/-): 0.7987 % / 2.0483 % ||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 | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.313631 | | 1 3 | 2 1 | 14 | | 0.855238 | | 1 3 | 3 1 | 15 | | -0.306238 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | -0.035270 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.034458 | | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.035936 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.044464 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.036110 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.040578 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.050807 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033746 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= 0.310326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223295 6.076168 2 0.300818 8.185676 3 0.310341 8.444813 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.847147630656167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7201 % Double Excitation Contribution (+/-): 0.9479 % / 2.3320 % ||T1||/||T2|| : 5.4304 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 | 13 | | 0.890888 | | 1 3 | 2 1 | 14 | | -0.351935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.039482 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044124 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.050720 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.041115 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047070 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.058009 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.042515 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.037895 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.036400 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.044988 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.040147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196693 Printed all double excitations greater than 0.036221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8543 % Double Excitation Contribution (+/-): 0.9976 % / 2.1481 % ||T1||/||T2|| : 5.5488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.886829 | | 3 1 | 2 2 | 7 | | 0.396017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.038279 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.041406 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049669 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.036402 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.040598 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041727 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049726 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.046348 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.035722 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.036120 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.038840 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.044191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196829 Printed all double excitations greater than 0.035472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1530 % Double Excitation Contribution (+/-): 0.7987 % / 2.0483 % ||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 | | +=============================================================================+ | 1 3 | 1 1 | 13 | | 0.313593 | | 1 3 | 2 1 | 14 | | 0.855252 | | 1 3 | 3 1 | 15 | | -0.306232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | -0.035270 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.034457 | | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.035935 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.044464 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.036109 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.040577 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.050807 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197132 Printed all double excitations greater than 0.033746 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= 0.300818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223323 6.076935 2 0.300841 8.186303 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.856647700950944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7362 % Double Excitation Contribution (+/-): 0.9422 % / 2.3216 % ||T1||/||T2|| : 5.4441 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 | 13 | | 0.890953 | | 1 3 | 2 1 | 14 | | -0.351980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.039309 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043971 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.050608 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.040962 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.046933 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.057906 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.042385 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.037764 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.036214 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.044869 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196709 Printed all double excitations greater than 0.036132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8688 % Double Excitation Contribution (+/-): 0.9923 % / 2.1388 % ||T1||/||T2|| : 5.5621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.886918 | | 3 1 | 2 2 | 7 | | 0.396005 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.038120 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.041265 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049563 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.036243 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.040461 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041619 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049626 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.046231 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.035723 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.035953 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.038691 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.044083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196844 Printed all double excitations greater than 0.035390 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223519 6.082270 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223521 6.082315 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.933967837644744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8586 % Double Excitation Contribution (+/-): 0.8988 % / 2.2426 % ||T1||/||T2|| : 5.5527 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 | 13 | | 0.891273 | | 1 3 | 2 1 | 14 | | -0.352805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.037988 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042790 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.049710 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.039795 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.045865 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.057092 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.041397 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.036779 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.043909 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035448 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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= 0.390476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2891500492 7.8681730843 2 0.2907265361 7.9110714739 3 0.3903262728 10.6213181755 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.868338749960643 @@ 4 2 -106.866762263101094 @@ 4 3 -106.767162526434475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2802 % Double Excitation Contribution : 8.7198 % ||T1||/||T2|| : 3.2355 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 | 10 | | 0.618291 | | 2 3 | 2 1 | 11 | | 0.254670 | | 3 2 | 1 1 | 5 | | 0.618290 | | 3 2 | 2 1 | 6 | | 0.254670 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.064193 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.079183 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.059159 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.069116 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059159 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.069116 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.064193 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.079183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191081 Printed all double excitations greater than 0.059059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5111 % Double Excitation Contribution : 8.4889 % ||T1||/||T2|| : 3.2833 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 | 10 | | -0.619855 | | 2 3 | 2 1 | 11 | | -0.253365 | | 3 2 | 1 1 | 5 | | 0.619855 | | 3 2 | 2 1 | 6 | | 0.253364 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.063153 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.078676 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.059295 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.069245 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.059295 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.069245 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.063153 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.191323 Printed all double excitations greater than 0.058272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3901 % Double Excitation Contribution : 8.6099 % ||T1||/||T2|| : 3.2580 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 | 10 | | -0.263142 | | 2 3 | 2 1 | 11 | | 0.616206 | | 3 2 | 1 1 | 5 | | -0.263136 | | 3 2 | 2 1 | 6 | | 0.616193 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.077889 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.061969 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.068151 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.065199 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.061971 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.068153 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.065201 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.077890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191196 Printed all double excitations greater than 0.058685 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= 0.390326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289150 7.868181 2 0.290727 7.911079 3 0.390326 10.621323 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.767162358417792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2802 % Double Excitation Contribution : 8.7198 % ||T1||/||T2|| : 3.2355 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 | 10 | | 0.618291 | | 2 3 | 2 1 | 11 | | 0.254670 | | 3 2 | 1 1 | 5 | | 0.618291 | | 3 2 | 2 1 | 6 | | 0.254670 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.064193 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.079183 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.059159 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.069116 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059159 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.069116 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.064193 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.079183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191081 Printed all double excitations greater than 0.059059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5111 % Double Excitation Contribution : 8.4889 % ||T1||/||T2|| : 3.2833 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 | 10 | | -0.619855 | | 2 3 | 2 1 | 11 | | -0.253365 | | 3 2 | 1 1 | 5 | | 0.619855 | | 3 2 | 2 1 | 6 | | 0.253364 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.063153 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.078676 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.059295 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.069245 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.059295 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.069245 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.063153 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.191323 Printed all double excitations greater than 0.058272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3901 % Double Excitation Contribution : 8.6099 % ||T1||/||T2|| : 3.2580 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 | 10 | | -0.263141 | | 2 3 | 2 1 | 11 | | 0.616206 | | 3 2 | 1 1 | 5 | | -0.263136 | | 3 2 | 2 1 | 6 | | 0.616193 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.077889 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.061969 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.068151 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.065199 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.061971 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.068153 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.065201 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.077890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191196 Printed all double excitations greater than 0.058685 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= 0.290727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289319 7.872758 2 0.290876 7.915142 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= 0.290876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289318 7.872753 2 0.290876 7.915137 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 -106.866612842138281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5843 % Double Excitation Contribution : 8.4157 % ||T1||/||T2|| : 3.2989 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 | 10 | | 0.619417 | | 2 3 | 2 1 | 11 | | 0.254864 | | 3 2 | 1 1 | 5 | | 0.619417 | | 3 2 | 2 1 | 6 | | 0.254864 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.062605 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077986 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067792 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.067792 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.062605 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.191399 Printed all double excitations greater than 0.058020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8258 % Double Excitation Contribution : 8.1742 % ||T1||/||T2|| : 3.3517 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 | 10 | | -0.620983 | | 2 3 | 2 1 | 11 | | -0.253627 | | 3 2 | 1 1 | 5 | | 0.620983 | | 3 2 | 2 1 | 6 | | 0.253627 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.061496 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077466 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.057455 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067897 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.057455 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.067897 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.061496 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.191652 Printed all double excitations greater than 0.057181 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289319 7.872772 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.868169742897052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5880 % Double Excitation Contribution : 8.4120 % ||T1||/||T2|| : 3.2997 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 | 10 | | 0.619421 | | 2 3 | 2 1 | 11 | | 0.254885 | | 3 2 | 1 1 | 5 | | 0.619421 | | 3 2 | 2 1 | 6 | | 0.254885 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.062584 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077971 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067776 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.067776 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.062584 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.191403 Printed all double excitations greater than 0.058007 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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= 0.388557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2867421404 7.8026505509 2 0.2903428278 7.9006302390 3 0.3888943937 10.5823547628 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.870746658827912 @@ 4 2 -106.867145971434482 @@ 4 3 -106.768594405548356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2430 % Double Excitation Contribution (+/-): 0.6236 % / 2.1335 % ||T1||/||T2|| : 5.9389 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 | 10 | | 0.631066 | | 2 3 | 2 1 | 11 | | 0.273115 | | 3 2 | 1 1 | 5 | | 0.631066 | | 3 2 | 2 1 | 6 | | 0.273115 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039925 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.034450 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034450 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197224 Printed all double excitations greater than 0.033209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1181 % Double Excitation Contribution (+/-): 0.6571 % / 2.2248 % ||T1||/||T2|| : 5.8051 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 | 10 | | 0.637815 | | 2 3 | 2 1 | 11 | | 0.262188 | | 3 2 | 1 1 | 5 | | -0.637815 | | 3 2 | 2 1 | 6 | | -0.262188 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040849 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034962 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034962 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.033952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9542 % Double Excitation Contribution (+/-): 0.8433 % / 2.2024 % ||T1||/||T2|| : 5.6420 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 | 10 | | -0.283305 | | 2 3 | 2 1 | 11 | | 0.627129 | | 3 2 | 1 1 | 5 | | -0.283306 | | 3 2 | 2 1 | 6 | | 0.627132 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.038917 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.036526 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.036526 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.038917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196931 Printed all double excitations greater than 0.034904 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= 0.388894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286745 7.802724 2 0.290346 7.900704 3 0.388897 10.582430 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.768591629071594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2430 % Double Excitation Contribution (+/-): 0.6236 % / 2.1335 % ||T1||/||T2|| : 5.9389 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 | 10 | | 0.631065 | | 2 3 | 2 1 | 11 | | 0.273117 | | 3 2 | 1 1 | 5 | | 0.631065 | | 3 2 | 2 1 | 6 | | 0.273117 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039924 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.034450 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034450 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197224 Printed all double excitations greater than 0.033209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1181 % Double Excitation Contribution (+/-): 0.6571 % / 2.2248 % ||T1||/||T2|| : 5.8051 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 | 10 | | 0.637815 | | 2 3 | 2 1 | 11 | | 0.262188 | | 3 2 | 1 1 | 5 | | -0.637815 | | 3 2 | 2 1 | 6 | | -0.262188 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040849 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034962 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034962 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.033952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9542 % Double Excitation Contribution (+/-): 0.8433 % / 2.2024 % ||T1||/||T2|| : 5.6420 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 | 10 | | -0.283308 | | 2 3 | 2 1 | 11 | | 0.627128 | | 3 2 | 1 1 | 5 | | -0.283310 | | 3 2 | 2 1 | 6 | | 0.627131 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.038917 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.036526 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.036526 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.038917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196931 Printed all double excitations greater than 0.034904 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= 0.290346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286841 7.805336 2 0.290476 7.904256 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= 0.290476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286842 7.805362 2 0.290477 7.904282 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.867011779153316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3560 % Double Excitation Contribution (+/-): 0.5963 % / 2.0477 % ||T1||/||T2|| : 6.0681 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 | 10 | | 0.631429 | | 2 3 | 2 1 | 11 | | 0.273233 | | 3 2 | 1 1 | 5 | | 0.631430 | | 3 2 | 2 1 | 6 | | 0.273233 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039274 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033733 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033733 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197338 Printed all double excitations greater than 0.032521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2326 % Double Excitation Contribution (+/-): 0.6279 % / 2.1395 % ||T1||/||T2|| : 5.9274 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 | 10 | | 0.638306 | | 2 3 | 2 1 | 11 | | 0.262068 | | 3 2 | 1 1 | 5 | | -0.638306 | | 3 2 | 2 1 | 6 | | -0.262068 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040194 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034259 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034259 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.033271 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286841 7.805332 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.870648110791961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3593 % Double Excitation Contribution (+/-): 0.5954 % / 2.0453 % ||T1||/||T2|| : 6.0720 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 | 10 | | 0.631442 | | 2 3 | 2 1 | 11 | | 0.273238 | | 3 2 | 1 1 | 5 | | 0.631442 | | 3 2 | 2 1 | 6 | | 0.273238 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039249 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033713 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033713 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032500 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9446012918 Total MP2 energy: -107.1539408400 Total CC2 energy: -107.1582324312 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1997697 | 5.43601 | 43844.373 | 91.98 | | ^1A1 | 2 | 0.2604557 | 7.08736 | 57163.416 | 92.90 | | ^1A1 | 3 | 0.2675373 | 7.28006 | 58717.644 | 91.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1986661 | 5.40598 | 43602.160 | 96.77 | | ^3A1 | 2 | 0.2547505 | 6.93211 | 55911.279 | 97.58 | | ^3A1 | 3 | 0.2589851 | 7.04734 | 56840.652 | 97.42 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1927048 | 5.24377 | 42293.823 | 91.86 | | ^1B1 | 2 | 0.2687362 | 7.31268 | 58980.767 | 92.25 | | ^1B1 | 3 | 0.2836755 | 7.71920 | 62259.569 | 92.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1922944 | 5.23260 | 42203.744 | 97.08 | | ^3B1 | 2 | 0.2675946 | 7.28162 | 58730.230 | 97.06 | | ^3B1 | 3 | 0.2800541 | 7.62066 | 61464.763 | 97.34 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1927048 | 5.24377 | 42293.823 | 91.86 | | ^1B2 | 2 | 0.2687362 | 7.31268 | 58980.767 | 92.25 | | ^1B2 | 3 | 0.2836755 | 7.71920 | 62259.569 | 92.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1922944 | 5.23260 | 42203.744 | 97.08 | | ^3B2 | 2 | 0.2675946 | 7.28162 | 58730.230 | 97.06 | | ^3B2 | 3 | 0.2800541 | 7.62066 | 61464.763 | 97.34 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2604566 | 7.08738 | 57163.610 | 92.13 | | ^1A2 | 2 | 0.2620153 | 7.12980 | 57505.721 | 92.50 | | ^1A2 | 3 | 0.3601308 | 9.79966 | 79039.583 | 92.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2589853 | 7.04735 | 56840.702 | 97.42 | | ^3A2 | 2 | 0.2614689 | 7.11493 | 57385.787 | 97.26 | | ^3A2 | 3 | 0.3588767 | 9.76553 | 78764.340 | 97.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9584627680 2 ^1A1 -106.8977767422 3 ^1A1 -106.8906951562 1 ^3A1 -106.9595663695 2 ^3A1 -106.9034818966 3 ^3A1 -106.8992473623 1 ^1B1 -106.9655275913 2 ^1B1 -106.8894962791 3 ^1B1 -106.8745569610 1 ^3B1 -106.9659380240 2 ^3B1 -106.8906378134 3 ^3B1 -106.8781783629 1 ^1B2 -106.9655275913 2 ^1B2 -106.8894962791 3 ^1B2 -106.8745569610 1 ^3B2 -106.9659380240 2 ^3B2 -106.8906378134 3 ^3B2 -106.8781783629 1 ^1A2 -106.8977758583 2 ^1A2 -106.8962170836 3 ^1A2 -106.7981015902 1 ^3A2 -106.8992471330 2 ^3A2 -106.8967635448 3 ^3A2 -106.7993556888 Total SCF energy: -106.9446012918 Total RSTAR energy: -107.1582324312 Total CCSD energy: -107.1538055208 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2403416 | 6.54003 | 52748.874 | 95.46 | | ^1A1 | 2 | 0.2887032 | 7.85601 | 63363.029 | 95.40 | | ^1A1 | 3 | 0.3080563 | 8.38264 | 67610.553 | 95.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2375771 | 6.46480 | 52142.144 | 98.39 | | ^3A1 | 2 | 0.2790574 | 7.59354 | 61246.020 | 98.66 | | ^3A1 | 3 | 0.2852216 | 7.76127 | 62598.895 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2263156 | 6.15836 | 49670.529 | 95.15 | | ^1B1 | 2 | 0.3037470 | 8.26538 | 66664.771 | 95.46 | | ^1B1 | 3 | 0.3130828 | 8.51942 | 68713.740 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2238313 | 6.09076 | 49125.293 | 98.42 | | ^3B1 | 2 | 0.3011942 | 8.19591 | 66104.494 | 98.48 | | ^3B1 | 3 | 0.3083241 | 8.38993 | 67669.314 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2263156 | 6.15836 | 49670.529 | 95.15 | | ^1B2 | 2 | 0.3037470 | 8.26538 | 66664.771 | 95.46 | | ^1B2 | 3 | 0.3130828 | 8.51942 | 68713.740 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2238313 | 6.09076 | 49125.293 | 98.42 | | ^3B2 | 2 | 0.3011942 | 8.19591 | 66104.494 | 98.48 | | ^3B2 | 3 | 0.3083241 | 8.38993 | 67669.314 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2887034 | 7.85602 | 63363.068 | 95.07 | | ^1A2 | 2 | 0.2900658 | 7.89309 | 63662.090 | 95.35 | | ^1A2 | 3 | 0.3904761 | 10.62540 | 85699.602 | 95.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2852164 | 7.76113 | 62597.756 | 98.56 | | ^3A2 | 2 | 0.2894737 | 7.87698 | 63532.140 | 98.48 | | ^3A2 | 3 | 0.3885565 | 10.57316 | 85278.300 | 98.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9134639649 2 ^1A1 -106.8651023164 3 ^1A1 -106.8457491713 1 ^3A1 -106.9162284308 2 ^3A1 -106.8747481181 3 ^3A1 -106.8685839678 1 ^1B1 -106.9274899357 2 ^1B1 -106.8500584726 3 ^1B1 -106.8407226823 1 ^3B1 -106.9299742131 2 ^3B1 -106.8526112805 3 ^3B1 -106.8454814352 1 ^1B2 -106.9274899357 2 ^1B2 -106.8500584726 3 ^1B2 -106.8407226823 1 ^3B2 -106.9299742131 2 ^3B2 -106.8526112805 3 ^3B2 -106.8454814352 1 ^1A2 -106.8651021387 2 ^1A2 -106.8637396945 3 ^1A2 -106.7633293986 1 ^3A2 -106.8685891538 2 ^3A2 -106.8643317886 3 ^3A2 -106.7652489916 Total SCF energy: -106.9446012918 Total RSTAR energy: -107.1538055208 Total CC3 energy: -107.1574887992 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2368730 | 6.44564 | 51987.619 | 90.95 | | ^1A1 | 2 | 0.2893177 | 7.87273 | 63497.892 | 92.30 | | ^1A1 | 3 | 0.3045558 | 8.28739 | 66842.273 | 90.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2349437 | 6.39314 | 51564.189 | 96.35 | | ^3A1 | 2 | 0.2815510 | 7.66139 | 61793.305 | 97.54 | | ^3A1 | 3 | 0.2868528 | 7.80566 | 62956.902 | 97.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2250682 | 6.12442 | 49396.762 | 91.16 | | ^1B1 | 2 | 0.3026113 | 8.23447 | 66415.507 | 91.45 | | ^1B1 | 3 | 0.3145551 | 8.55948 | 69036.870 | 91.84 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2235210 | 6.08231 | 49057.180 | 96.86 | | ^3B1 | 2 | 0.3008411 | 8.18630 | 66026.989 | 96.87 | | ^3B1 | 3 | 0.3103412 | 8.44481 | 68112.013 | 97.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2250682 | 6.12442 | 49396.762 | 91.16 | | ^1B2 | 2 | 0.3026113 | 8.23447 | 66415.507 | 91.45 | | ^1B2 | 3 | 0.3145551 | 8.55948 | 69036.870 | 91.84 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2235210 | 6.08231 | 49057.180 | 96.86 | | ^3B2 | 2 | 0.3008411 | 8.18630 | 66026.989 | 96.87 | | ^3B2 | 3 | 0.3103412 | 8.44481 | 68112.013 | 97.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2893191 | 7.87277 | 63498.193 | 91.59 | | ^1A2 | 2 | 0.2908760 | 7.91514 | 63839.893 | 91.83 | | ^1A2 | 3 | 0.3903264 | 10.62132 | 85666.751 | 91.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2868407 | 7.80533 | 62954.254 | 97.36 | | ^3A2 | 2 | 0.2904770 | 7.90428 | 63752.336 | 97.23 | | ^3A2 | 3 | 0.3888972 | 10.58243 | 85353.062 | 96.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9206157774 2 ^1A1 -106.8681711125 3 ^1A1 -106.8529329928 1 ^3A1 -106.9225450634 2 ^3A1 -106.8759377841 3 ^3A1 -106.8706360428 1 ^1B1 -106.9324205908 2 ^1B1 -106.8548774822 3 ^1B1 -106.8429336723 1 ^3B1 -106.9339678376 2 ^3B1 -106.8566477010 3 ^3B1 -106.8471476307 1 ^1B2 -106.9324205908 2 ^1B2 -106.8548774822 3 ^1B2 -106.8429336723 1 ^3B2 -106.9339678376 2 ^3B2 -106.8566477010 3 ^3B2 -106.8471476307 1 ^1A2 -106.8681697429 2 ^1A2 -106.8666128421 3 ^1A2 -106.7671623584 1 ^3A2 -106.8706481108 2 ^3A2 -106.8670117792 3 ^3A2 -106.7685916291 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 588.143 97.348 Date and time (Linux) : Wed Oct 9 16:47:52 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 48 seconds Total wall time used in DALTON: 1 minute 37 seconds Date and time (Linux) : Wed Oct 9 16:47:52 2019 Host name : nazare063.cluster