************************************************************************ *************** 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 16:46:23 2019 Host name : nazare064.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 3.100 ******************************************************************* *********** 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 0.83606037 Isotope 1 3 : 0.00000000 0.00000000 -2.26393963 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 -2.2639396330 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8360603670 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 : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.788553 0.000000 1.000000 0.000000 IC 13.788553 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 36652.07 MHz ( 1.222581 cm-1) @ Nuclear repulsion energy : 8.709677419355 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 0.73272440 1.86239955 6.21229620 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 -26.383075 -2.492828 -1.599431 -0.723491 -0.182350 -0.108024 Huckel EWMO eigenvalues for symmetry : 2 -0.735488 -0.124512 Huckel EWMO eigenvalues for symmetry : 3 -0.735488 -0.124512 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:46:23 2019 Host name : nazare064.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 -106.854814242 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.977088 @ MULPOP Li 0.76; F -0.76; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.922783496 7.87D-01 -6.80D-02 4 1 1 0 Virial theorem: -V/T = 2.014062 @ MULPOP Li 0.55; F -0.55; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.943513253 9.07D-02 -2.07D-02 4 1 1 0 Virial theorem: -V/T = 2.002381 @ MULPOP Li 0.61; F -0.61; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.944165152 1.44D-02 -6.52D-04 4 1 1 0 Virial theorem: -V/T = 2.000996 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.944210771 2.59D-03 -4.56D-05 4 1 1 0 Virial theorem: -V/T = 2.001032 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 6 -106.944212213 2.82D-04 -1.44D-06 4 1 1 0 Virial theorem: -V/T = 2.001054 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 7 -106.944212231 3.96D-05 -1.80D-08 4 1 1 0 Virial theorem: -V/T = 2.001056 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 8 -106.944212231 1.08D-05 -3.79D-10 4 1 1 0 Virial theorem: -V/T = 2.001056 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 9 -106.944212231 2.85D-06 -3.13D-11 4 1 1 0 Virial theorem: -V/T = 2.001056 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 10 -106.944212231 4.41D-07 -1.29D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.944212231266 4.41D-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 -26.10674165 -2.45359807 -1.36196592 -0.47776065 -0.00452073 0.08765633 0.15095549 0.28919885 0.36311841 0.53341881 0.76098827 1.68899066 2.45393739 4.17077198 4.17972467 8.38861726 2 B1 -0.45479742 0.04873353 0.18731991 0.43387789 1.78329218 4.17128904 3 B2 -0.45479742 0.04873353 0.18731991 0.43387789 1.78329218 4.17128904 4 A2 0.36311841 4.17077198 E(LUMO) : -0.00452073 au (symmetry 1) - E(HOMO) : -0.45479742 au (symmetry 3) ------------------------------------------ gap : 0.45027669 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.944212231266 @ Nuclear repulsion: 8.709677419355 @ Electronic energy: -115.653889650621 @ Final gradient norm: 0.000000441108 Date and time (Linux) : Wed Oct 9 16:46:23 2019 Host name : nazare064.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 -1.0014 -0.0449 0.0510 0.1508 -0.0812 -0.4537 2 Li :s -0.0010 -0.0087 0.0394 -0.1532 0.0682 0.0103 -1.3740 3 Li :s 0.0002 0.0033 0.0020 0.0599 -0.8750 0.3914 1.5915 4 Li :pz -0.0008 0.0074 0.0399 -0.0887 0.2043 -0.4331 0.6447 5 Li :pz 0.0002 -0.0032 -0.0040 0.0644 0.4039 1.0844 -0.2750 6 Li :dxx 0.0002 0.0019 -0.0057 0.0037 0.0009 0.0633 -0.0225 7 Li :dyy 0.0002 0.0019 -0.0057 0.0037 0.0009 0.0633 -0.0225 8 Li :dzz -0.0002 0.0031 0.0048 0.0230 -0.0256 -0.0682 -0.1712 9 F :s -1.0005 0.0007 -0.0095 0.0050 -0.0001 -0.0075 -0.0021 10 F :s -0.0034 -0.0158 0.9435 0.0839 0.0239 -0.1110 -0.0464 11 F :s 0.0020 -0.0021 0.0315 -0.0058 0.0132 0.0386 0.0245 12 F :pz 0.0005 0.0113 -0.0295 0.9080 -0.0357 -0.0100 -0.0269 13 F :pz -0.0006 -0.0033 -0.0086 0.0774 -0.0089 -0.0858 -0.0131 Orbital 8 9 10 11 12 13 14 1 Li :s -0.2665 0.0000 -0.2417 -1.0046 0.3806 0.4765 -0.0000 2 Li :s -0.7859 0.0000 -0.6147 -4.1553 0.8915 1.2846 -0.0000 3 Li :s 0.7943 -0.0000 0.4037 -0.2645 -0.2015 -0.2075 0.0000 4 Li :pz -0.7807 0.0000 -1.2787 -0.2367 0.1698 1.0485 -0.0000 5 Li :pz 0.4988 -0.0000 0.3799 0.1288 -0.1795 -0.2636 -0.0000 6 Li :dxx -0.2584 -0.4999 0.2210 1.1324 -0.1203 -0.2792 -0.0187 7 Li :dyy -0.2584 0.4999 0.2210 1.1324 -0.1203 -0.2792 0.0187 8 Li :dzz 0.2719 -0.0000 -0.7843 1.0652 -0.2320 0.2317 0.0000 9 F :s 0.0044 0.0000 -0.0681 -0.0011 -0.0633 0.7388 0.0000 10 F :s 0.1195 0.0000 0.1453 0.0805 -0.2940 3.0011 0.0000 11 F :s -0.0097 -0.0000 1.2433 0.0648 0.3649 -4.7009 -0.0000 12 F :pz -0.2153 -0.0000 -0.0333 -0.1158 -1.3757 -0.2337 0.0000 13 F :pz -0.0944 0.0000 -0.2555 -0.2445 1.7873 0.5732 -0.0000 14 F :dxx -0.0007 -0.0029 -0.0271 0.0009 -0.0200 0.1473 0.5002 15 F :dyy -0.0007 0.0029 -0.0271 0.0009 -0.0200 0.1473 -0.5002 16 F :dzz 0.0018 -0.0000 -0.0215 -0.0059 -0.0116 0.1567 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1246 0.0092 -1.2407 -0.4273 -0.3097 0.0694 2 Li :px 0.0043 -0.9999 0.7971 0.1275 0.0563 -0.0312 3 Li :dxz -0.0675 0.1019 0.2567 -1.0788 -0.3790 0.0710 4 F :px -0.9073 0.1032 0.1305 0.2749 -1.3898 0.0484 5 F :px -0.0498 0.0107 0.0179 0.2803 1.8982 -0.0909 6 F :dxz 0.0074 -0.0000 0.0040 0.0043 0.0169 1.0017 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1246 0.0092 -1.2407 -0.4273 -0.3097 0.0694 2 Li :py 0.0043 -0.9999 0.7971 0.1275 0.0563 -0.0312 3 Li :dyz -0.0675 0.1019 0.2567 -1.0788 -0.3790 0.0710 4 F :py -0.9073 0.1032 0.1305 0.2749 -1.3898 0.0484 5 F :py -0.0498 0.0107 0.0179 0.2803 1.8982 -0.0909 6 F :dyz 0.0074 -0.0000 0.0040 0.0043 0.0169 1.0017 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9998 -0.0374 2 F :dxy -0.0058 1.0005 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 16:46:23 2019 Host name : nazare064.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 -26.1067 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4536 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 : -107.1545244548137532 Iter. 1: Coupled cluster CC2 energy : -107.1542546672798295 Iter. 2: Coupled cluster CC2 energy : -107.1575973508003301 Iter. 3: Coupled cluster CC2 energy : -107.1590853227963862 Iter. 4: Coupled cluster CC2 energy : -107.1592187179501963 Iter. 5: Coupled cluster CC2 energy : -107.1592155316859873 Iter. 6: Coupled cluster CC2 energy : -107.1592314618366117 Iter. 7: Coupled cluster CC2 energy : -107.1592388342091340 Iter. 8: Coupled cluster CC2 energy : -107.1592378536197714 Iter. 9: Coupled cluster CC2 energy : -107.1592374446772880 Iter. 10: Coupled cluster CC2 energy : -107.1592372916262406 Iter. 11: Coupled cluster CC2 energy : -107.1592369402922031 Iter. 12: Coupled cluster CC2 energy : -107.1592368256744550 Iter. 13: Coupled cluster CC2 energy : -107.1592368583945643 Iter. 14: Coupled cluster CC2 energy : -107.1592368714763523 Iter. 15: Coupled cluster CC2 energy : -107.1592368905687636 Iter. 16: Coupled cluster CC2 energy : -107.1592369019119673 Iter. 17: Coupled cluster CC2 energy : -107.1592369032221512 CC2 energy converged to within 0.10D-07 is -107.159236903222 Final 2-norm of the CC vector function: 3.90605799D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9442122313 Total MP2 energy: -107.1545244548 Total CC2 energy: -107.1592369032 +--------------------------------------------+ ! 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. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1880049891 5.1158759925 2 0.2433394456 6.6216031467 3 0.2494245561 6.7871874277 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.971231914095256 @@ 1 2 -106.915897457658588 @@ 1 3 -106.909812347113331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6699 % Double Excitation Contribution : 8.3301 % ||T1||/||T2|| : 3.3173 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 | | 0.897964 | | 1 1 | 2 2 | 14 | | -0.283018 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.107212 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.075409 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.079622 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.074786 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.092071 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.060572 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.079622 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.074786 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.092071 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.060572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.191489 Printed all double excitations greater than 0.057724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5888 % Double Excitation Contribution : 7.4112 % ||T1||/||T2|| : 3.5345 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 | | 0.642340 | | 2 2 | 2 1 | 26 | | 0.213060 | | 3 3 | 1 1 | 30 | | -0.642340 | | 3 3 | 2 1 | 31 | | -0.213060 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.061210 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.061210 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.064473 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.074380 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.074224 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062474 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062474 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.064473 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.074380 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.074224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.192446 Printed all double excitations greater than 0.054447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8774 % Double Excitation Contribution : 9.1226 % ||T1||/||T2|| : 3.1562 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 | | 0.652544 | | 3 3 | 1 1 | 30 | | 0.652544 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.060714 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.060714 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.066533 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.072234 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.073808 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.113974 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.061433 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.063016 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.061433 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.063016 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.066533 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.072234 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.073808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.190659 Printed all double excitations greater than 0.060407 -------------------------- 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. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1867611359 5.0820290257 2 0.2383752399 6.4865202381 3 0.2422281530 6.5913633388 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.972475767276293 @@ 1 2 -106.920861663358167 @@ 1 3 -106.917008750185175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6942 % Double Excitation Contribution (+/-): 1.2325 % / 2.0733 % ||T1||/||T2|| : 5.4083 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 | | 0.915340 | | 1 1 | 2 2 | 14 | | -0.300034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.051334 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.038753 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.040118 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.037721 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.043459 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.046836 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.040118 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.037721 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.043459 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.046836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196666 Printed all double excitations greater than 0.036364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4444 % Double Excitation Contribution (+/-): 1.1485 % / 1.4071 % ||T1||/||T2|| : 6.1749 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 | | 0.646044 | | 2 2 | 2 1 | 26 | | 0.239556 | | 3 3 | 1 1 | 30 | | 0.646044 | | 3 3 | 2 1 | 31 | | 0.239556 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035282 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.050193 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.035282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197428 Printed all double excitations greater than 0.031973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2798 % Double Excitation Contribution (+/-): 0.7677 % / 1.9525 % ||T1||/||T2|| : 5.9802 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 | | -0.654216 | | 2 2 | 2 1 | 26 | | -0.225956 | | 3 3 | 1 1 | 30 | | 0.654216 | | 3 3 | 2 1 | 31 | | 0.225956 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036386 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.055982 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197261 Printed all double excitations greater than 0.032986 ******************************************************************************* -------------------------- 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 0.1766695609 4.8074233000 2 0.2557102338 6.9582294197 3 0.2679453488 7.2911638323 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.982567342315789 @@ 2 2 -106.903526669372368 @@ 2 3 -106.891291554466122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4437 % Double Excitation Contribution : 8.5563 % ||T1||/||T2|| : 3.2691 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 | | 0.895501 | | 1 2 | 2 1 | 12 | | -0.286597 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.093914 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.089332 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.103356 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065680 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.078965 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.089579 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.075009 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.090258 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.059172 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.065935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.191252 Printed all double excitations greater than 0.058502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9728 % Double Excitation Contribution : 8.0272 % ||T1||/||T2|| : 3.3849 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 | | 0.903180 | | 2 1 | 2 2 | 7 | | 0.307553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.085955 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.071846 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.092063 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060382 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.078249 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.068827 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.090280 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.101910 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.075053 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.191805 Printed all double excitations greater than 0.056664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3492 % Double Excitation Contribution : 7.6508 % ||T1||/||T2|| : 3.4743 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 | | 0.251293 | | 1 2 | 2 1 | 12 | | 0.877488 | | 1 2 | 3 1 | 13 | | 0.257274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.078143 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.064861 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.084959 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.071280 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.099126 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.065290 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.071294 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.060889 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.083045 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.058891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192197 Printed all double excitations greater than 0.055320 ******************************************************************************* -------------------------- 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 0.1763405114 4.7984694062 2 0.2546613677 6.9296883191 3 0.2642280496 7.1900109760 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.982896391869929 @@ 2 2 -106.904575535550492 @@ 2 3 -106.895008853647496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9022 % Double Excitation Contribution (+/-): 0.9802 % / 2.1175 % ||T1||/||T2|| : 5.5929 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 | | 0.915964 | | 1 2 | 2 1 | 12 | | -0.309235 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.043709 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.041425 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.052616 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.035443 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.040306 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.045542 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.038301 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.042703 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.046127 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.041671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0080 % Double Excitation Contribution (+/-): 1.0011 % / 1.9909 % ||T1||/||T2|| : 5.6940 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 | | 0.920782 | | 2 1 | 2 2 | 7 | | 0.327367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.037844 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.034828 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.042883 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.046381 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.036342 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.039767 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.035001 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.042444 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.045919 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.051032 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.038434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2165 % Double Excitation Contribution (+/-): 0.8830 % / 1.9006 % ||T1||/||T2|| : 5.9098 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 | | 0.272090 | | 1 2 | 2 1 | 12 | | 0.884885 | | 1 2 | 3 1 | 13 | | 0.275188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.039327 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.039367 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.035273 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.046178 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.035632 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036664 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.041621 | | 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.036065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197197 Printed all double excitations greater than 0.033368 ******************************************************************************* -------------------------- 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 0.1766695609 4.8074233000 2 0.2557102338 6.9582294197 3 0.2679453488 7.2911638323 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.982567342315789 @@ 3 2 -106.903526669372368 @@ 3 3 -106.891291554466122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4437 % Double Excitation Contribution : 8.5563 % ||T1||/||T2|| : 3.2691 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 | | 0.895501 | | 1 3 | 2 1 | 14 | | -0.286597 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.078965 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.075009 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.090258 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.059172 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.093914 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.089332 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.103356 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065680 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.089579 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.065935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.191252 Printed all double excitations greater than 0.058502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9728 % Double Excitation Contribution : 8.0272 % ||T1||/||T2|| : 3.3849 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 | | 0.903180 | | 3 1 | 2 2 | 7 | | 0.307553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.078249 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.068827 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.090280 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060373 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.085955 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.071846 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.092063 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060382 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.101910 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.075053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.191805 Printed all double excitations greater than 0.056664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3492 % Double Excitation Contribution : 7.6508 % ||T1||/||T2|| : 3.4743 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 | | 0.251293 | | 1 3 | 2 1 | 14 | | 0.877488 | | 1 3 | 3 1 | 15 | | 0.257274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.078143 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.064861 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.071294 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.060889 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.083045 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.058891 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.084959 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.071280 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.099126 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.065290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192197 Printed all double excitations greater than 0.055320 ******************************************************************************* -------------------------- 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 0.1763405114 4.7984694062 2 0.2546613677 6.9296883191 3 0.2642280496 7.1900109760 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.982896391869929 @@ 3 2 -106.904575535550492 @@ 3 3 -106.895008853647496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9022 % Double Excitation Contribution (+/-): 0.9802 % / 2.1175 % ||T1||/||T2|| : 5.5929 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 | | 0.915964 | | 1 3 | 2 1 | 14 | | -0.309235 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.040306 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.038301 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.046127 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.043709 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.041425 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.052616 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.045542 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.041671 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.035443 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.042703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0080 % Double Excitation Contribution (+/-): 1.0011 % / 1.9909 % ||T1||/||T2|| : 5.6940 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 | | 0.920782 | | 3 1 | 2 2 | 7 | | 0.327367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.039767 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.035001 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.045919 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.037844 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.034828 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.042883 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.046381 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.051032 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.038434 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.036342 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.042444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2165 % Double Excitation Contribution (+/-): 0.8830 % / 1.9006 % ||T1||/||T2|| : 5.9098 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 | | 0.272090 | | 1 3 | 2 1 | 14 | | 0.884885 | | 1 3 | 3 1 | 15 | | 0.275188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.039327 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.035632 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.041621 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.039367 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.035273 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.046178 | | 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.036065 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197197 Printed all double excitations greater than 0.033368 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2433402943 6.6216262413 2 0.2449528404 6.6655058539 3 0.3418226486 9.3014674237 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.915896608944990 @@ 4 2 -106.914284062806146 @@ 4 3 -106.817414254586168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7215 % Double Excitation Contribution : 8.2785 % ||T1||/||T2|| : 3.3286 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 | | 0.639314 | | 2 3 | 2 1 | 11 | | 0.212057 | | 3 2 | 1 1 | 5 | | 0.639335 | | 3 2 | 2 1 | 6 | | 0.212065 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.067384 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.057680 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.072208 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.060935 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.060928 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.060937 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063862 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.060926 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063860 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.067382 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.057678 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.072206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191543 Printed all double excitations greater than 0.057545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1215 % Double Excitation Contribution : 7.8785 % ||T1||/||T2|| : 3.4195 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 | | 0.641459 | | 2 3 | 2 1 | 11 | | 0.210469 | | 3 2 | 1 1 | 5 | | -0.641407 | | 3 2 | 2 1 | 6 | | -0.210453 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | 0.059835 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071956 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.059841 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.061192 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | 0.059836 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.064093 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.061197 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.064097 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.059841 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.191960 Printed all double excitations greater than 0.056137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7813 % Double Excitation Contribution : 8.2187 % ||T1||/||T2|| : 3.3418 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 | | -0.210657 | | 2 3 | 2 1 | 11 | | 0.639472 | | 3 2 | 1 1 | 5 | | -0.210681 | | 3 2 | 2 1 | 6 | | 0.639544 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.061043 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.071157 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.057464 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.063572 | | 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.057477 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.062294 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.057459 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.063565 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.061037 | | 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.057471 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.062289 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.071149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191605 Printed all double excitations greater than 0.057337 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2422283706 6.5913692587 2 0.2444167246 6.6509173996 3 0.3410946531 9.2816576575 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.917008532632636 @@ 4 2 -106.914820178651908 @@ 4 3 -106.818142250121014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2799 % Double Excitation Contribution (+/-): 0.7677 % / 1.9525 % ||T1||/||T2|| : 5.9802 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 | | 0.654224 | | 2 3 | 2 1 | 11 | | 0.225955 | | 3 2 | 1 1 | 5 | | 0.654210 | | 3 2 | 2 1 | 6 | | 0.225950 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036513 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197261 Printed all double excitations greater than 0.032986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1169 % Double Excitation Contribution (+/-): 0.7939 % / 2.0892 % ||T1||/||T2|| : 5.8038 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 | | -0.658039 | | 2 3 | 2 1 | 11 | | -0.217299 | | 3 2 | 1 1 | 5 | | 0.658090 | | 3 2 | 2 1 | 6 | | 0.217315 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | 0.033994 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.037165 | | 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | -0.033991 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197096 Printed all double excitations greater than 0.033959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0126 % Double Excitation Contribution (+/-): 0.9221 % / 2.0652 % ||T1||/||T2|| : 5.6986 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 | | -0.224948 | | 2 3 | 2 1 | 11 | | 0.653091 | | 3 2 | 1 1 | 5 | | -0.224903 | | 3 2 | 2 1 | 6 | | 0.652950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.035695 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.035703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196990 Printed all double excitations greater than 0.034568 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 : -107.1592369032221512 Iter. 1: Coupled cluster CCSD energy : -107.1507103084472448 Iter. 2: Coupled cluster CCSD energy : -107.1530297380439549 Iter. 3: Coupled cluster CCSD energy : -107.1545353372878395 Iter. 4: Coupled cluster CCSD energy : -107.1543892442129646 Iter. 5: Coupled cluster CCSD energy : -107.1543124275077759 Iter. 6: Coupled cluster CCSD energy : -107.1542750413902638 Iter. 7: Coupled cluster CCSD energy : -107.1542590089059672 Iter. 8: Coupled cluster CCSD energy : -107.1542552490584370 Iter. 9: Coupled cluster CCSD energy : -107.1542563180265120 Iter. 10: Coupled cluster CCSD energy : -107.1542565983741468 Iter. 11: Coupled cluster CCSD energy : -107.1542568616215618 Iter. 12: Coupled cluster CCSD energy : -107.1542568614009241 CCSD energy converged to within 0.10D-07 is -107.154256861401 Final 2-norm of the CC vector function: 2.86411626D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9442122313 Total RSTAR energy: -107.1592369032 Total CCSD energy: -107.1542568614 +--------------------------------------------+ ! 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 0.2289070489 6.2288776561 2 0.2732692268 7.4360339239 3 0.2926100349 7.9623240840 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.925349812496194 @@ 1 2 -106.880987634577409 @@ 1 3 -106.861646826478193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4026 % Double Excitation Contribution : 4.5974 % ||T1||/||T2|| : 4.5553 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 | | 0.895951 | | 1 1 | 2 2 | 14 | | -0.336758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.072407 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070597 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.044393 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.065176 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050967 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.044393 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.065176 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195348 Printed all double excitations greater than 0.042883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3464 % Double Excitation Contribution : 4.6536 % ||T1||/||T2|| : 4.5264 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 | | 0.634203 | | 2 2 | 2 1 | 26 | | 0.254663 | | 3 3 | 1 1 | 30 | | -0.634203 | | 3 3 | 2 1 | 31 | | -0.254663 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.053276 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.064060 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.046265 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.053276 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.064060 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.046265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195291 Printed all double excitations greater than 0.043145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1089 % Double Excitation Contribution : 4.8911 % ||T1||/||T2|| : 4.4097 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 | | 0.664124 | | 3 3 | 1 1 | 30 | | 0.664124 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.048584 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.061271 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.047825 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.060522 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.046754 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.046754 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.048584 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.061271 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.047825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.195048 Printed all double excitations greater than 0.044232 -------------------------- 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 0.2254308472 6.1342853967 2 0.2643798124 7.1941406538 3 0.2700537964 7.3485376125 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.928826014174177 @@ 1 2 -106.889877048957274 @@ 1 3 -106.884203064953468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3917 % Double Excitation Contribution (+/-): 0.4951 % / 1.1132 % ||T1||/||T2|| : 7.8215 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 | | 0.894865 | | 1 1 | 2 2 | 14 | | -0.351836 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.032759 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.035198 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.027489 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.032689 | | 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025534 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.027489 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.032689 | | 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6230 % Double Excitation Contribution (+/-): 0.5317 % / 0.8454 % ||T1||/||T2|| : 8.4628 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 | | 0.623164 | | 2 2 | 2 1 | 26 | | 0.282114 | | 3 3 | 1 1 | 30 | | 0.623164 | | 3 3 | 2 1 | 31 | | 0.282114 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.025186 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.025324 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.025186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5295 % Double Excitation Contribution (+/-): 0.3258 % / 1.1447 % ||T1||/||T2|| : 8.1856 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 | | -0.637301 | | 2 2 | 2 1 | 26 | | -0.269986 | | 3 3 | 1 1 | 30 | | 0.637301 | | 3 3 | 2 1 | 31 | | 0.269986 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.026369 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.029833 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.025437 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.025437 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.026369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024253 ******************************************************************************* -------------------------- 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 0.2123700967 5.7788842950 2 0.2903780348 7.9015882716 3 0.2987072009 8.1282364094 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.941886764739039 @@ 2 2 -106.863878826583218 @@ 2 3 -106.855549660521163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1025 % Double Excitation Contribution : 4.8975 % ||T1||/||T2|| : 4.4066 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 | | 0.896284 | | 1 2 | 2 1 | 12 | | -0.332221 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.052121 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.057286 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.083313 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.065579 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.057435 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.045435 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.065461 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.050318 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.053827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.044261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3752 % Double Excitation Contribution : 4.6248 % ||T1||/||T2|| : 4.5412 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 | | 0.891679 | | 2 1 | 2 2 | 7 | | 0.373414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.046765 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.045604 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.066484 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050871 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.063951 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.068068 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069144 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195320 Printed all double excitations greater than 0.043011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3791 % Double Excitation Contribution : 4.6209 % ||T1||/||T2|| : 4.5432 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 | | 0.295588 | | 1 2 | 2 1 | 12 | | 0.860867 | | 1 2 | 3 1 | 13 | | 0.308091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.049102 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.052361 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.049237 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.049403 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.079500 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064714 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.059603 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.049649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195324 Printed all double excitations greater than 0.042993 ******************************************************************************* -------------------------- 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 0.2099953388 5.7142638451 2 0.2878173421 7.8319082771 3 0.2937765374 7.9940662314 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.944261522648844 @@ 2 2 -106.866439519339593 @@ 2 3 -106.860480323988185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3985 % Double Excitation Contribution (+/-): 0.4033 % / 1.1982 % ||T1||/||T2|| : 7.8385 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 | | 0.898344 | | 1 2 | 2 1 | 12 | | -0.363159 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.026954 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.041011 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.032747 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.028493 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.027394 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.033033 | | 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | 0.027012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4740 % Double Excitation Contribution (+/-): 0.4120 % / 1.1140 % ||T1||/||T2|| : 8.0330 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 | | 0.890869 | | 2 1 | 2 2 | 7 | | 0.395451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.025018 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.032319 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025166 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.026902 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.032137 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.033372 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.034729 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.024706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4990 % Double Excitation Contribution (+/-): 0.3716 % / 1.1294 % ||T1||/||T2|| : 8.1007 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 | | 0.328805 | | 1 2 | 2 1 | 12 | | 0.848303 | | 1 2 | 3 1 | 13 | | 0.323306 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.024588 | | 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | 0.025903 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.036448 | | 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.031367 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.029739 | | 4 1 3 1 | 1 5 1 2 | 23 17 | (-) 407 | -0.024622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024503 ******************************************************************************* -------------------------- 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 0.2123700967 5.7788842950 2 0.2903780348 7.9015882716 3 0.2987072009 8.1282364094 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.941886764739039 @@ 3 2 -106.863878826583218 @@ 3 3 -106.855549660521163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1025 % Double Excitation Contribution : 4.8975 % ||T1||/||T2|| : 4.4066 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 | | 0.896284 | | 1 3 | 2 1 | 14 | | -0.332221 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.045435 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.065461 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.050318 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.052121 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.057286 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.083313 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.065579 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.057435 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.053827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.044261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3752 % Double Excitation Contribution : 4.6248 % ||T1||/||T2|| : 4.5412 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 | | 0.891679 | | 3 1 | 2 2 | 7 | | 0.373414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.063951 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050182 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.046765 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.045604 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.066484 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050871 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.068068 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195320 Printed all double excitations greater than 0.043011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3791 % Double Excitation Contribution : 4.6209 % ||T1||/||T2|| : 4.5432 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 | | 0.295588 | | 1 3 | 2 1 | 14 | | 0.860867 | | 1 3 | 3 1 | 15 | | 0.308091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.049102 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.052361 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.059603 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.049649 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.049237 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.049403 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.079500 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195324 Printed all double excitations greater than 0.042993 ******************************************************************************* -------------------------- 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 0.2099953388 5.7142638451 2 0.2878173421 7.8319082771 3 0.2937765374 7.9940662314 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.944261522648844 @@ 3 2 -106.866439519339608 @@ 3 3 -106.860480323988185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3985 % Double Excitation Contribution (+/-): 0.4033 % / 1.1982 % ||T1||/||T2|| : 7.8385 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 | | 0.898344 | | 1 3 | 2 1 | 14 | | -0.363159 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.033033 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.026954 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.041011 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.032747 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.028493 | | 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | 0.027012 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.027394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4740 % Double Excitation Contribution (+/-): 0.4120 % / 1.1140 % ||T1||/||T2|| : 8.0330 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 | | 0.890869 | | 3 1 | 2 2 | 7 | | 0.395451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.032137 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025125 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.025018 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.032319 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025166 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.033372 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.034729 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.026902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.024706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4990 % Double Excitation Contribution (+/-): 0.3716 % / 1.1294 % ||T1||/||T2|| : 8.1007 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 | | 0.328805 | | 1 3 | 2 1 | 14 | | 0.848303 | | 1 3 | 3 1 | 15 | | 0.323306 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.024588 | | 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | 0.025903 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.029739 | | 1 1 3 1 | 2 8 1 2 | 14 20 | (-) 470 | -0.024622 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.036448 | | 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.031367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024503 ******************************************************************************* -------------------------- 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 0.2732690871 7.4360301227 2 0.2745855709 7.4718534675 3 0.3749635268 10.2032765915 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.880987774266615 @@ 4 2 -106.879671290528407 @@ 4 3 -106.779293334638126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0065 % Double Excitation Contribution : 4.9935 % ||T1||/||T2|| : 4.3619 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 | | 0.633075 | | 2 3 | 2 1 | 11 | | 0.254201 | | 3 2 | 1 1 | 5 | | 0.633075 | | 3 2 | 2 1 | 6 | | 0.254201 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.058314 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.045868 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.047353 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.047353 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.058314 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.045868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.194943 Printed all double excitations greater than 0.044692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2894 % Double Excitation Contribution : 4.7106 % ||T1||/||T2|| : 4.4976 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 | | 0.634373 | | 2 3 | 2 1 | 11 | | 0.253834 | | 3 2 | 1 1 | 5 | | -0.634378 | | 3 2 | 2 1 | 6 | | -0.253836 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.057471 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | -0.045689 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.047130 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.047130 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.057470 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.045689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195233 Printed all double excitations greater than 0.043408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1378 % Double Excitation Contribution : 4.8622 % ||T1||/||T2|| : 4.4234 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 | | -0.267260 | | 2 3 | 2 1 | 11 | | 0.629096 | | 3 2 | 1 1 | 5 | | -0.267271 | | 3 2 | 2 1 | 6 | | 0.629123 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.058364 | | 4 1 1 1 | 2 3 1 2 | 2 15 | 774 | 0.044969 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.047802 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.047800 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.058361 | | 3 2 2 2 | 5 3 1 1 | 9 27 | 949 | 0.044967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195077 Printed all double excitations greater than 0.044101 ******************************************************************************* -------------------------- 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 0.2700487017 7.3483989787 2 0.2740333069 7.4568256015 3 0.3735162466 10.1638940949 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.884208159652189 @@ 4 2 -106.880223554461423 @@ 4 3 -106.780740614800678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5294 % Double Excitation Contribution (+/-): 0.3258 % / 1.1448 % ||T1||/||T2|| : 8.1854 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 | | 0.637299 | | 2 3 | 2 1 | 11 | | 0.269986 | | 3 2 | 1 1 | 5 | | 0.637299 | | 3 2 | 2 1 | 6 | | 0.269986 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.028753 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.028753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4468 % Double Excitation Contribution (+/-): 0.3367 % / 1.2165 % ||T1||/||T2|| : 7.9614 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 | | -0.644062 | | 2 3 | 2 1 | 11 | | -0.259151 | | 3 2 | 1 1 | 5 | | 0.644063 | | 3 2 | 2 1 | 6 | | 0.259151 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.029535 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4161 % Double Excitation Contribution (+/-): 0.3865 % / 1.1974 % ||T1||/||T2|| : 7.8825 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 | | -0.286036 | | 2 3 | 2 1 | 11 | | 0.631694 | | 3 2 | 1 1 | 5 | | -0.286035 | | 3 2 | 2 1 | 6 | | 0.631690 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.028560 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.028560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025171 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 : -107.1542568614009241 Iter. 1: Coupled cluster CC3 energy : -107.1584907412344165 Iter. 2: Coupled cluster CC3 energy : -107.1579301052094024 Iter. 3: Coupled cluster CC3 energy : -107.1580747690908879 Iter. 4: Coupled cluster CC3 energy : -107.1581328517524554 Iter. 5: Coupled cluster CC3 energy : -107.1581487571221203 Iter. 6: Coupled cluster CC3 energy : -107.1581477768800426 Iter. 7: Coupled cluster CC3 energy : -107.1581474104908409 Iter. 8: Coupled cluster CC3 energy : -107.1581474250899646 Iter. 9: Coupled cluster CC3 energy : -107.1581473782591161 Iter. 10: Coupled cluster CC3 energy : -107.1581474478373366 Iter. 11: Coupled cluster CC3 energy : -107.1581474548068087 CC3 energy converged to within 0.10D-07 is -107.158147454807 Final 2-norm of the CC vector function: 1.19876751D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9442122313 Total RSTAR energy: -107.1542568614 Total CC3 energy: -107.1581474548 +--------------------------------------------+ ! 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= 0.292610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2245134708 6.1093223154 2 0.2732710556 7.4360836863 3 0.2875660941 7.8250714723 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.933633983963702 @@ 1 2 -106.884876399246380 @@ 1 3 -106.870581360705486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2230 % Double Excitation Contribution : 9.7770 % ||T1||/||T2|| : 3.0378 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 | | 0.874410 | | 1 1 | 2 2 | 14 | | -0.316875 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.114007 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070309 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.086175 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.085462 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.103406 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.086175 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.085462 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.103406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.189972 Printed all double excitations greater than 0.062536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8799 % Double Excitation Contribution : 8.1201 % ||T1||/||T2|| : 3.3638 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 | | 0.620953 | | 2 2 | 2 1 | 26 | | 0.253909 | | 3 3 | 1 1 | 30 | | -0.620953 | | 3 3 | 2 1 | 31 | | -0.253909 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.061982 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.061982 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.059436 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.082638 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.085148 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062489 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062489 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.059436 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.082638 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.085148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191708 Printed all double excitations greater than 0.056992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5417 % Double Excitation Contribution : 10.4583 % ||T1||/||T2|| : 2.9261 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 | | 0.641220 | | 3 3 | 1 1 | 30 | | 0.641220 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081471 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084579 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.120039 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074330 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.071983 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074330 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.071983 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081471 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.189253 Printed all double excitations greater than 0.064679 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= 0.287566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224543 6.110127 2 0.273284 7.436445 3 0.287599 7.825959 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.870548750708068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2515 % Double Excitation Contribution : 9.7485 % ||T1||/||T2|| : 3.0427 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 | | 0.874550 | | 1 1 | 2 2 | 14 | | -0.316918 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.113836 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070325 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.085934 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.085274 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.103263 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.085934 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.085274 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.103263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190002 Printed all double excitations greater than 0.062445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8941 % Double Excitation Contribution : 8.1059 % ||T1||/||T2|| : 3.3670 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 | | 0.621017 | | 2 2 | 2 1 | 26 | | 0.253904 | | 3 3 | 1 1 | 30 | | -0.621017 | | 3 3 | 2 1 | 31 | | -0.253904 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.061894 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.061894 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.059341 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.082534 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.085085 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062421 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062421 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.059341 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.082534 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.085085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191723 Printed all double excitations greater than 0.056942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5718 % Double Excitation Contribution : 10.4282 % ||T1||/||T2|| : 2.9308 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 | | 0.641328 | | 3 3 | 1 1 | 30 | | 0.641328 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081332 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084497 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.119734 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074165 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.071890 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074165 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.071890 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081332 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.189285 Printed all double excitations greater than 0.064585 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= 0.273284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224635 6.112641 2 0.273310 7.437143 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.884837460816271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3300 % Double Excitation Contribution : 9.6700 % ||T1||/||T2|| : 3.0563 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 | | 0.874924 | | 1 1 | 2 2 | 14 | | -0.317102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.113368 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070380 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.085268 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.084740 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102858 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.085268 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.084740 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.190084 Printed all double excitations greater than 0.062193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9354 % Double Excitation Contribution : 8.0646 % ||T1||/||T2|| : 3.3764 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 | | 0.621171 | | 2 2 | 2 1 | 26 | | 0.253930 | | 3 3 | 1 1 | 30 | | -0.621171 | | 3 3 | 2 1 | 31 | | -0.253930 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.061641 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.061641 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.059069 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.082219 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084898 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062222 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062222 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.059069 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.082219 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191766 Printed all double excitations greater than 0.056796 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224925 6.120532 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224925 6.120515 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.933222650656560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5811 % Double Excitation Contribution : 9.4189 % ||T1||/||T2|| : 3.1011 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 | | 0.875929 | | 1 1 | 2 2 | 14 | | -0.318181 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.111833 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070523 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.083108 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.083014 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.101532 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.083108 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.083014 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.101532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.190348 Printed all double excitations greater than 0.061380 -------------------------- 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= 0.270054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2223928076 6.0516161341 2 0.2663535883 7.2478498261 3 0.2711693718 7.3788939624 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.935754647172161 @@ 1 2 -106.891793866538748 @@ 1 3 -106.886978082992528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1478 % Double Excitation Contribution (+/-): 1.4642 % / 2.3880 % ||T1||/||T2|| : 4.9959 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 | | 0.891786 | | 1 1 | 2 2 | 14 | | -0.336473 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.052168 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.041420 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.042938 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040810 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.042672 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047190 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052277 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.041420 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.042938 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040810 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.042672 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047190 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196110 Printed all double excitations greater than 0.039254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3411 % Double Excitation Contribution (+/-): 1.2737 % / 1.3852 % ||T1||/||T2|| : 6.0506 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 | | 0.621505 | | 2 2 | 2 1 | 26 | | 0.280852 | | 3 3 | 1 1 | 30 | | 0.621505 | | 3 3 | 2 1 | 31 | | 0.280852 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034938 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.051490 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035238 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | -0.032846 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035238 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | -0.032846 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.032612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1771 % Double Excitation Contribution (+/-): 0.6541 % / 2.1687 % ||T1||/||T2|| : 5.8673 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 | | -0.632707 | | 2 2 | 2 1 | 26 | | -0.269270 | | 3 3 | 1 1 | 30 | | 0.632707 | | 3 3 | 2 1 | 31 | | 0.269270 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036475 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.055714 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038151 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.037112 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038151 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.037112 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033603 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= 0.271169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222404 6.051927 2 0.266362 7.248084 3 0.271178 7.379127 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.886969513270785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1478 % Double Excitation Contribution (+/-): 1.4642 % / 2.3880 % ||T1||/||T2|| : 4.9959 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 | | 0.891786 | | 1 1 | 2 2 | 14 | | -0.336473 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.052168 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.041420 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.042938 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040810 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.042672 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047190 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052277 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.041420 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.042938 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040810 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.042672 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047190 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196110 Printed all double excitations greater than 0.039254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3411 % Double Excitation Contribution (+/-): 1.2737 % / 1.3852 % ||T1||/||T2|| : 6.0506 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 | | 0.621505 | | 2 2 | 2 1 | 26 | | 0.280852 | | 3 3 | 1 1 | 30 | | 0.621505 | | 3 3 | 2 1 | 31 | | 0.280852 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034938 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.051490 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035238 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | -0.032846 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035238 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | -0.032846 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.032612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1771 % Double Excitation Contribution (+/-): 0.6541 % / 2.1687 % ||T1||/||T2|| : 5.8673 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 | | -0.632707 | | 2 2 | 2 1 | 26 | | -0.269270 | | 3 3 | 1 1 | 30 | | 0.632707 | | 3 3 | 2 1 | 31 | | 0.269270 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036475 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.055714 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038151 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.037112 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038151 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.037112 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033603 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= 0.266362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222419 6.052342 2 0.266360 7.248030 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.891787255210971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1568 % Double Excitation Contribution (+/-): 1.4604 % / 2.3828 % ||T1||/||T2|| : 5.0020 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 | | 0.891837 | | 1 1 | 2 2 | 14 | | -0.336470 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.052099 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.041339 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.042855 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040745 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.042606 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047139 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052224 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.041339 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.042855 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040745 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.042606 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047139 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196119 Printed all double excitations greater than 0.039208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3453 % Double Excitation Contribution (+/-): 1.2713 % / 1.3834 % ||T1||/||T2|| : 6.0555 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 | | 0.621525 | | 2 2 | 2 1 | 26 | | 0.280841 | | 3 3 | 1 1 | 30 | | 0.621525 | | 3 3 | 2 1 | 31 | | 0.280841 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034910 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.051411 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035195 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | -0.032822 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035195 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | -0.032822 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197327 Printed all double excitations greater than 0.032587 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222624 6.057901 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222626 6.057956 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 -106.935521678722054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2642 % Double Excitation Contribution (+/-): 1.4098 % / 2.3261 % ||T1||/||T2|| : 5.0762 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 | | 0.892107 | | 1 1 | 2 2 | 14 | | -0.337117 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.051439 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.040241 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.041880 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.039848 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.041819 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046469 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051595 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.040241 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.041880 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.039848 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.041819 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046469 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196229 Printed all double excitations greater than 0.038657 ******************************************************************************* -------------------------- 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= 0.298707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2099306835 5.7125044850 2 0.2889616387 7.8630461721 3 0.2996699221 8.1544333875 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.948216771349621 @@ 2 2 -106.869185816127086 @@ 2 3 -106.858477532666626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3149 % Double Excitation Contribution : 9.6851 % ||T1||/||T2|| : 3.0537 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 | | 0.874333 | | 1 2 | 2 1 | 12 | | -0.318032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.089996 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.092229 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116647 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.064494 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.084000 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.095371 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.084132 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.101065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.190068 Printed all double excitations greater than 0.062242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0902 % Double Excitation Contribution : 8.9098 % ||T1||/||T2|| : 3.1974 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 | | 0.869402 | | 2 1 | 2 2 | 7 | | 0.370224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.084064 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.080143 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.098937 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.080114 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.077848 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096873 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.101630 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190882 Printed all double excitations greater than 0.059698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4464 % Double Excitation Contribution : 8.5536 % ||T1||/||T2|| : 3.2697 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 | | 0.280361 | | 1 2 | 2 1 | 12 | | 0.845958 | | 1 2 | 3 1 | 13 | | 0.298594 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.078522 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.082205 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.079008 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.107211 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064178 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.073271 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.069615 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.087972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.191255 Printed all double excitations greater than 0.058493 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= 0.299670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209927 5.712407 2 0.288960 7.862995 3 0.299669 8.154408 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.858478477722599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3149 % Double Excitation Contribution : 9.6851 % ||T1||/||T2|| : 3.0537 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 | | 0.874335 | | 1 2 | 2 1 | 12 | | -0.318025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.089997 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.092230 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116647 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.064494 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.084000 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.095371 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.084132 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.101065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.190068 Printed all double excitations greater than 0.062242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0902 % Double Excitation Contribution : 8.9098 % ||T1||/||T2|| : 3.1974 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 | | 0.869402 | | 2 1 | 2 2 | 7 | | 0.370224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.084064 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.080143 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.098937 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.080114 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.077848 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096873 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.101630 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190882 Printed all double excitations greater than 0.059698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4464 % Double Excitation Contribution : 8.5536 % ||T1||/||T2|| : 3.2697 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 | | 0.280355 | | 1 2 | 2 1 | 12 | | 0.845960 | | 1 2 | 3 1 | 13 | | 0.298593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.078522 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.082206 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.079009 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.107211 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064179 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.073271 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.069615 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.087973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.191255 Printed all double excitations greater than 0.058493 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= 0.288960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209974 5.713686 2 0.288992 7.863882 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.869155097239599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3611 % Double Excitation Contribution : 9.6389 % ||T1||/||T2|| : 3.0618 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 | | 0.874564 | | 1 2 | 2 1 | 12 | | -0.318105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.089659 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.091952 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116423 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.064527 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.083593 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.095070 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.083805 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.100819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190117 Printed all double excitations greater than 0.062093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1294 % Double Excitation Contribution : 8.8706 % ||T1||/||T2|| : 3.2052 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 | | 0.869632 | | 2 1 | 2 2 | 7 | | 0.370206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.083739 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.079864 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.098726 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.079758 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.077558 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096660 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.101393 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190923 Printed all double excitations greater than 0.059567 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210312 5.722875 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210311 5.722851 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.947836530545629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7049 % Double Excitation Contribution : 9.2951 % ||T1||/||T2|| : 3.1238 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 | | 0.876122 | | 1 2 | 2 1 | 12 | | -0.319107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.087116 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.089883 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.114749 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.064727 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.080467 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.092812 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.081276 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.098877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.190478 Printed all double excitations greater than 0.060976 ******************************************************************************* -------------------------- 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= 0.293777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2085769772 5.6756682643 2 0.2872863658 7.8174596776 3 0.2952990649 8.0354963123 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.949570477592886 @@ 2 2 -106.870861089022711 @@ 2 3 -106.862848389890871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4895 % Double Excitation Contribution (+/-): 1.0333 % / 2.4772 % ||T1||/||T2|| : 5.2427 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 | | 0.893879 | | 1 2 | 2 1 | 12 | | -0.348180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.044549 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.045693 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058720 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.040074 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.042909 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.048330 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039598 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043025 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.046119 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051623 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.042799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196458 Printed all double excitations greater than 0.037473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7724 % Double Excitation Contribution (+/-): 0.9973 % / 2.2303 % ||T1||/||T2|| : 5.4757 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 | | 0.885471 | | 2 1 | 2 2 | 7 | | 0.394232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.038753 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.038658 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041328 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049260 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.038525 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.040612 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.037356 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.039493 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.044147 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049250 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.051280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196746 Printed all double excitations greater than 0.035931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9701 % Double Excitation Contribution (+/-): 0.8759 % / 2.1541 % ||T1||/||T2|| : 5.6572 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 | | 0.309718 | | 1 2 | 2 1 | 12 | | 0.849507 | | 1 2 | 3 1 | 13 | | 0.317303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.039709 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.038403 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.038847 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.050534 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.036891 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036960 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.044420 | | 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.035289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196947 Printed all double excitations greater than 0.034813 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= 0.295299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208563 5.675276 2 0.287300 7.817826 3 0.295311 8.035833 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.862836017648007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4864 % Double Excitation Contribution (+/-): 1.0342 % / 2.4794 % ||T1||/||T2|| : 5.2403 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 | | 0.893881 | | 1 2 | 2 1 | 12 | | -0.348132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.044585 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.045714 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058734 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.040108 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.042946 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.048349 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039625 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043055 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.046132 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051645 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.042817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196455 Printed all double excitations greater than 0.037489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7724 % Double Excitation Contribution (+/-): 0.9973 % / 2.2303 % ||T1||/||T2|| : 5.4757 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 | | 0.885470 | | 2 1 | 2 2 | 7 | | 0.394232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.038753 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.038658 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041328 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049260 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.038525 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.040612 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.037356 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.039493 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.044146 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049250 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.051280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196746 Printed all double excitations greater than 0.035931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9700 % Double Excitation Contribution (+/-): 0.8759 % / 2.1541 % ||T1||/||T2|| : 5.6572 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 | | 0.309689 | | 1 2 | 2 1 | 12 | | 0.849516 | | 1 2 | 3 1 | 13 | | 0.317298 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.039709 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.038401 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.038847 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.050534 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.036890 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036961 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.044420 | | 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.035288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196947 Printed all double excitations greater than 0.034814 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= 0.287300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208595 5.676171 2 0.287315 7.818239 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.870832459748698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5026 % Double Excitation Contribution (+/-): 1.0285 % / 2.4689 % ||T1||/||T2|| : 5.2529 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 | | 0.893944 | | 1 2 | 2 1 | 12 | | -0.348180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.044431 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.045588 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058637 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.039919 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.042772 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.048215 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039473 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042915 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.046019 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051538 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.042683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196471 Printed all double excitations greater than 0.037403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7830 % Double Excitation Contribution (+/-): 0.9937 % / 2.2233 % ||T1||/||T2|| : 5.4850 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 | | 0.885544 | | 2 1 | 2 2 | 7 | | 0.394206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.038641 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.038575 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041252 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049191 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.038409 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.040495 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.037261 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.039405 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.044075 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049177 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.051179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196757 Printed all double excitations greater than 0.035872 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208878 5.683849 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208880 5.683916 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 -106.949267373671759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6515 % Double Excitation Contribution (+/-): 0.9755 % / 2.3730 % ||T1||/||T2|| : 5.3726 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 | | 0.894350 | | 1 2 | 2 1 | 12 | | -0.349138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.043020 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.044411 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.057708 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.038131 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.041180 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.046992 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038017 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.041619 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.044920 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.050511 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.041470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.036598 ******************************************************************************* -------------------------- 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= 0.298707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2099306835 5.7125044850 2 0.2889616387 7.8630461721 3 0.2996699221 8.1544333875 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.948216771349621 @@ 3 2 -106.869185816127086 @@ 3 3 -106.858477532666626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3149 % Double Excitation Contribution : 9.6851 % ||T1||/||T2|| : 3.0537 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 | | 0.874333 | | 1 3 | 2 1 | 14 | | -0.318032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.084000 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.084132 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.101065 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.089996 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.092229 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116647 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.064494 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.095371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.190068 Printed all double excitations greater than 0.062242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0902 % Double Excitation Contribution : 8.9098 % ||T1||/||T2|| : 3.1974 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 | | 0.869402 | | 3 1 | 2 2 | 7 | | 0.370224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.080114 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.077848 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096873 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.084064 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.080143 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.098937 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.101630 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190882 Printed all double excitations greater than 0.059698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4464 % Double Excitation Contribution : 8.5536 % ||T1||/||T2|| : 3.2697 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 | | 0.280361 | | 1 3 | 2 1 | 14 | | 0.845958 | | 1 3 | 3 1 | 15 | | 0.298594 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.078522 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.073271 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.069615 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.087972 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.082205 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.079008 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.107211 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.191255 Printed all double excitations greater than 0.058493 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= 0.299670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209927 5.712407 2 0.288960 7.862995 3 0.299669 8.154408 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.858478477722599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3149 % Double Excitation Contribution : 9.6851 % ||T1||/||T2|| : 3.0537 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 | | 0.874335 | | 1 3 | 2 1 | 14 | | -0.318025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.084000 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.084132 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.101065 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.089997 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.092230 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116647 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.064494 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.095371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.190068 Printed all double excitations greater than 0.062242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0902 % Double Excitation Contribution : 8.9098 % ||T1||/||T2|| : 3.1974 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 | | 0.869402 | | 3 1 | 2 2 | 7 | | 0.370224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.080114 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.077848 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096873 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.084064 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.080143 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.098937 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.101630 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190882 Printed all double excitations greater than 0.059698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4464 % Double Excitation Contribution : 8.5536 % ||T1||/||T2|| : 3.2697 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 | | 0.280355 | | 1 3 | 2 1 | 14 | | 0.845960 | | 1 3 | 3 1 | 15 | | 0.298593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.078522 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.073271 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.069615 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.087973 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.082206 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.079009 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.107211 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.191255 Printed all double excitations greater than 0.058493 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= 0.288960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209974 5.713686 2 0.288992 7.863882 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.869155097239599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3611 % Double Excitation Contribution : 9.6389 % ||T1||/||T2|| : 3.0618 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 | | 0.874564 | | 1 3 | 2 1 | 14 | | -0.318105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.083593 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.083805 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.100819 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.089659 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.091952 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116423 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.064527 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.095070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190117 Printed all double excitations greater than 0.062093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1294 % Double Excitation Contribution : 8.8706 % ||T1||/||T2|| : 3.2052 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 | | 0.869632 | | 3 1 | 2 2 | 7 | | 0.370206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.079758 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.077558 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096660 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.083739 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.079864 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.098726 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.101393 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190923 Printed all double excitations greater than 0.059567 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210312 5.722875 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210311 5.722851 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.947836530545615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7049 % Double Excitation Contribution : 9.2951 % ||T1||/||T2|| : 3.1238 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 | | 0.876122 | | 1 3 | 2 1 | 14 | | -0.319107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.080467 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.081276 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.098877 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.087116 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.089883 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.114749 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.064727 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.092812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.190478 Printed all double excitations greater than 0.060976 ******************************************************************************* -------------------------- 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= 0.293777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2085769772 5.6756682643 2 0.2872863658 7.8174596776 3 0.2952990649 8.0354963123 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.949570477592886 @@ 3 2 -106.870861089022711 @@ 3 3 -106.862848389890871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4895 % Double Excitation Contribution (+/-): 1.0333 % / 2.4772 % ||T1||/||T2|| : 5.2427 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 | | 0.893879 | | 1 3 | 2 1 | 14 | | -0.348180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.042909 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043025 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051623 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.044549 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.045693 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058720 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.048330 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.042799 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.040074 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.046119 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196458 Printed all double excitations greater than 0.037473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7724 % Double Excitation Contribution (+/-): 0.9973 % / 2.2303 % ||T1||/||T2|| : 5.4757 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 | | 0.885471 | | 3 1 | 2 2 | 7 | | 0.394232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.040612 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.039493 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049250 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.038753 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.038658 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041328 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049260 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.051280 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.038525 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.037356 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.044147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196746 Printed all double excitations greater than 0.035931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9701 % Double Excitation Contribution (+/-): 0.8759 % / 2.1541 % ||T1||/||T2|| : 5.6572 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 | | 0.309718 | | 1 3 | 2 1 | 14 | | 0.849507 | | 1 3 | 3 1 | 15 | | 0.317303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.039709 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.036891 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.044420 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.038403 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.038847 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.050534 | | 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.035289 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196947 Printed all double excitations greater than 0.034813 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= 0.295299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208563 5.675276 2 0.287300 7.817826 3 0.295311 8.035833 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.862836017647993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4864 % Double Excitation Contribution (+/-): 1.0342 % / 2.4794 % ||T1||/||T2|| : 5.2403 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 | | 0.893881 | | 1 3 | 2 1 | 14 | | -0.348132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.042946 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043055 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051645 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.044585 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.045714 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058734 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.048349 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.042817 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.040108 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.046132 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196455 Printed all double excitations greater than 0.037489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7724 % Double Excitation Contribution (+/-): 0.9973 % / 2.2303 % ||T1||/||T2|| : 5.4757 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 | | 0.885470 | | 3 1 | 2 2 | 7 | | 0.394232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.040612 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.039493 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049250 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.038753 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.038658 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041328 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049260 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.051280 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.038525 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.037356 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.044146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196746 Printed all double excitations greater than 0.035931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9700 % Double Excitation Contribution (+/-): 0.8759 % / 2.1541 % ||T1||/||T2|| : 5.6572 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 | | 0.309689 | | 1 3 | 2 1 | 14 | | 0.849516 | | 1 3 | 3 1 | 15 | | 0.317298 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.039709 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.036890 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.044420 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.038401 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.038847 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.050534 | | 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.035288 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196947 Printed all double excitations greater than 0.034814 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= 0.287300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208595 5.676171 2 0.287315 7.818239 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.870832459748698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5026 % Double Excitation Contribution (+/-): 1.0285 % / 2.4689 % ||T1||/||T2|| : 5.2529 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 | | 0.893944 | | 1 3 | 2 1 | 14 | | -0.348180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.042772 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042915 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051538 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.044431 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.045588 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058637 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.048215 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.042683 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.039919 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.046019 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196471 Printed all double excitations greater than 0.037403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7830 % Double Excitation Contribution (+/-): 0.9937 % / 2.2233 % ||T1||/||T2|| : 5.4850 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 | | 0.885544 | | 3 1 | 2 2 | 7 | | 0.394206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.040495 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.039405 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049177 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.038641 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.038575 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041252 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049191 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.051179 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.038409 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.037261 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.044075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196757 Printed all double excitations greater than 0.035872 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208878 5.683849 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208880 5.683916 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 -106.949267373671759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6515 % Double Excitation Contribution (+/-): 0.9755 % / 2.3730 % ||T1||/||T2|| : 5.3726 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 | | 0.894350 | | 1 3 | 2 1 | 14 | | -0.349138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.041180 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.041619 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.050511 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.043020 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.044411 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.057708 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.046992 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.041470 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.038131 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.044920 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.036598 ******************************************************************************* -------------------------- 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= 0.374964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2730639863 7.4304490446 2 0.2746225412 7.4728594821 3 0.3739810415 10.1765418086 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.885083468524229 @@ 4 2 -106.883524913578086 @@ 4 3 -106.784166413266291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7972 % Double Excitation Contribution : 9.2028 % ||T1||/||T2|| : 3.1411 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 | | 0.617259 | | 2 3 | 2 1 | 11 | | 0.252503 | | 3 2 | 1 1 | 5 | | 0.617259 | | 3 2 | 2 1 | 6 | | 0.252502 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.061915 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.061928 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079560 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.063241 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.069788 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.063241 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.069788 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.061915 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.061928 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190575 Printed all double excitations greater than 0.060672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0166 % Double Excitation Contribution : 8.9834 % ||T1||/||T2|| : 3.1830 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 | | 0.618764 | | 2 3 | 2 1 | 11 | | 0.251318 | | 3 2 | 1 1 | 5 | | -0.618764 | | 3 2 | 2 1 | 6 | | -0.251318 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.060937 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.079047 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.063272 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.069923 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.063272 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.069923 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.060937 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.190805 Printed all double excitations greater than 0.059945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8857 % Double Excitation Contribution : 9.1143 % ||T1||/||T2|| : 3.1578 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 | | -0.261272 | | 2 3 | 2 1 | 11 | | 0.614945 | | 3 2 | 1 1 | 5 | | -0.261283 | | 3 2 | 2 1 | 6 | | 0.614970 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.063357 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078595 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.069158 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.062729 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.069155 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.063354 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.062726 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190668 Printed all double excitations greater than 0.060380 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= 0.373981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273067 7.430531 2 0.274625 7.472938 3 0.373983 10.176600 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.784164275736885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7972 % Double Excitation Contribution : 9.2028 % ||T1||/||T2|| : 3.1411 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 | | 0.617259 | | 2 3 | 2 1 | 11 | | 0.252502 | | 3 2 | 1 1 | 5 | | 0.617259 | | 3 2 | 2 1 | 6 | | 0.252502 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.061915 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.061928 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079560 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.063241 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.069788 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.063241 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.069788 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.061915 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.061928 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190575 Printed all double excitations greater than 0.060672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0166 % Double Excitation Contribution : 8.9834 % ||T1||/||T2|| : 3.1830 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 | | 0.618764 | | 2 3 | 2 1 | 11 | | 0.251318 | | 3 2 | 1 1 | 5 | | -0.618764 | | 3 2 | 2 1 | 6 | | -0.251318 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.060937 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.079047 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.063272 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.069923 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.063272 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.069923 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.060937 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.190805 Printed all double excitations greater than 0.059945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8857 % Double Excitation Contribution : 9.1143 % ||T1||/||T2|| : 3.1578 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 | | -0.261271 | | 2 3 | 2 1 | 11 | | 0.614945 | | 3 2 | 1 1 | 5 | | -0.261281 | | 3 2 | 2 1 | 6 | | 0.614971 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.063357 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078595 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.069158 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.062729 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.069155 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.063354 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.062726 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190668 Printed all double excitations greater than 0.060380 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= 0.274625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273311 7.437172 2 0.274850 7.479057 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= 0.274850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273311 7.437159 2 0.274850 7.479045 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 -106.883297598503702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1577 % Double Excitation Contribution : 8.8423 % ||T1||/||T2|| : 3.2108 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 | | 0.618585 | | 2 3 | 2 1 | 11 | | 0.252750 | | 3 2 | 1 1 | 5 | | 0.618585 | | 3 2 | 2 1 | 6 | | 0.252750 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.060008 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.060219 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078228 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.061409 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068317 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.061409 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068317 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.060008 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.060219 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.190953 Printed all double excitations greater than 0.059472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3898 % Double Excitation Contribution : 8.6102 % ||T1||/||T2|| : 3.2579 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 | | 0.620140 | | 2 3 | 2 1 | 11 | | 0.251533 | | 3 2 | 1 1 | 5 | | -0.620140 | | 3 2 | 2 1 | 6 | | -0.251533 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.059144 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077711 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.061462 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068431 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.061462 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068431 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.059144 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191196 Printed all double excitations greater than 0.058686 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273312 7.437198 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 -106.884835450424077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1618 % Double Excitation Contribution : 8.8382 % ||T1||/||T2|| : 3.2116 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 | | 0.618590 | | 2 3 | 2 1 | 11 | | 0.252772 | | 3 2 | 1 1 | 5 | | 0.618590 | | 3 2 | 2 1 | 6 | | 0.252772 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.059966 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.060198 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078212 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.061384 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068301 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.061384 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068301 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.059966 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.060198 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.190957 Printed all double excitations greater than 0.059458 ******************************************************************************* -------------------------- 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= 0.373516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2709991871 7.3742629996 2 0.2743065843 7.4642618565 3 0.3729912034 10.1496069438 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.887148267749268 @@ 4 2 -106.883840870516082 @@ 4 3 -106.785156251364029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0339 % Double Excitation Contribution (+/-): 0.6900 % / 2.2761 % ||T1||/||T2|| : 5.7196 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 | | 0.632322 | | 2 3 | 2 1 | 11 | | 0.268964 | | 3 2 | 1 1 | 5 | | 0.632322 | | 3 2 | 2 1 | 6 | | 0.268964 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040267 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034934 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034934 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197012 Printed all double excitations greater than 0.034445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9143 % Double Excitation Contribution (+/-): 0.7223 % / 2.3634 % ||T1||/||T2|| : 5.6042 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 | | -0.638008 | | 2 3 | 2 1 | 11 | | -0.259955 | | 3 2 | 1 1 | 5 | | 0.638008 | | 3 2 | 2 1 | 6 | | 0.259955 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.041124 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.035394 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.035394 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.041124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196890 Printed all double excitations greater than 0.035132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6873 % Double Excitation Contribution (+/-): 0.9555 % / 2.3571 % ||T1||/||T2|| : 5.4025 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 | | -0.279151 | | 2 3 | 2 1 | 11 | | 0.628305 | | 3 2 | 1 1 | 5 | | -0.279149 | | 3 2 | 2 1 | 6 | | 0.628302 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.039498 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.038479 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.038479 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.039498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036401 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= 0.372991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270995 7.374144 2 0.274302 7.464143 3 0.372987 10.149484 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.785160773509531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0339 % Double Excitation Contribution (+/-): 0.6900 % / 2.2761 % ||T1||/||T2|| : 5.7196 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 | | 0.632323 | | 2 3 | 2 1 | 11 | | 0.268961 | | 3 2 | 1 1 | 5 | | 0.632323 | | 3 2 | 2 1 | 6 | | 0.268961 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040267 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034934 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034934 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197012 Printed all double excitations greater than 0.034445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9143 % Double Excitation Contribution (+/-): 0.7223 % / 2.3634 % ||T1||/||T2|| : 5.6042 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 | | -0.638008 | | 2 3 | 2 1 | 11 | | -0.259955 | | 3 2 | 1 1 | 5 | | 0.638008 | | 3 2 | 2 1 | 6 | | 0.259955 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.041124 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.035394 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.035394 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.041124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196890 Printed all double excitations greater than 0.035132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6873 % Double Excitation Contribution (+/-): 0.9555 % / 2.3571 % ||T1||/||T2|| : 5.4025 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 | | -0.279146 | | 2 3 | 2 1 | 11 | | 0.628307 | | 3 2 | 1 1 | 5 | | -0.279145 | | 3 2 | 2 1 | 6 | | 0.628304 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.039498 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.038479 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.038479 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.039498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036401 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= 0.274302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271167 7.378839 2 0.274517 7.469990 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= 0.274517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271169 7.378884 2 0.274519 7.470035 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.883628704838543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1718 % Double Excitation Contribution (+/-): 0.6556 % / 2.1726 % ||T1||/||T2|| : 5.8616 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 | | 0.632769 | | 2 3 | 2 1 | 11 | | 0.269093 | | 3 2 | 1 1 | 5 | | 0.632769 | | 3 2 | 2 1 | 6 | | 0.269093 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039534 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034126 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034126 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197152 Printed all double excitations greater than 0.033634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0536 % Double Excitation Contribution (+/-): 0.6859 % / 2.2606 % ||T1||/||T2|| : 5.7393 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 | | -0.638567 | | 2 3 | 2 1 | 11 | | -0.259871 | | 3 2 | 1 1 | 5 | | 0.638567 | | 3 2 | 2 1 | 6 | | 0.259871 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040384 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034587 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034587 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197032 Printed all double excitations greater than 0.034330 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271169 7.378885 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.886978417505361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1754 % Double Excitation Contribution (+/-): 0.6547 % / 2.1699 % ||T1||/||T2|| : 5.8654 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 | | 0.632782 | | 2 3 | 2 1 | 11 | | 0.269099 | | 3 2 | 1 1 | 5 | | 0.632782 | | 3 2 | 2 1 | 6 | | 0.269099 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039508 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034105 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034105 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197155 Printed all double excitations greater than 0.033613 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9442122313 Total MP2 energy: -107.1545244548 Total CC2 energy: -107.1592369032 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1880050 | 5.11588 | 41262.325 | 91.67 | | ^1A1 | 2 | 0.2433394 | 6.62160 | 53406.835 | 92.59 | | ^1A1 | 3 | 0.2494246 | 6.78719 | 54742.362 | 90.88 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1867611 | 5.08203 | 40989.331 | 96.69 | | ^3A1 | 2 | 0.2383752 | 6.48652 | 52317.317 | 97.44 | | ^3A1 | 3 | 0.2422282 | 6.59136 | 53162.934 | 97.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1766696 | 4.80742 | 38774.486 | 91.44 | | ^1B1 | 2 | 0.2557102 | 6.95823 | 56121.909 | 91.97 | | ^1B1 | 3 | 0.2679453 | 7.29116 | 58807.206 | 92.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1763405 | 4.79847 | 38702.268 | 96.90 | | ^3B1 | 2 | 0.2546614 | 6.92969 | 55891.709 | 97.01 | | ^3B1 | 3 | 0.2642280 | 7.19001 | 57991.353 | 97.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1766696 | 4.80742 | 38774.486 | 91.44 | | ^1B2 | 2 | 0.2557102 | 6.95823 | 56121.909 | 91.97 | | ^1B2 | 3 | 0.2679453 | 7.29116 | 58807.206 | 92.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1763405 | 4.79847 | 38702.268 | 96.90 | | ^3B2 | 2 | 0.2546614 | 6.92969 | 55891.709 | 97.01 | | ^3B2 | 3 | 0.2642280 | 7.19001 | 57991.353 | 97.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2433403 | 6.62163 | 53407.021 | 91.72 | | ^1A2 | 2 | 0.2449528 | 6.66551 | 53760.934 | 92.12 | | ^1A2 | 3 | 0.3418226 | 9.30147 | 75021.399 | 91.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2422284 | 6.59137 | 53162.982 | 97.28 | | ^3A2 | 2 | 0.2444167 | 6.65092 | 53643.270 | 97.12 | | ^3A2 | 3 | 0.3410947 | 9.28166 | 74861.623 | 97.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9712319141 2 ^1A1 -106.9158974577 3 ^1A1 -106.9098123471 1 ^3A1 -106.9724757673 2 ^3A1 -106.9208616634 3 ^3A1 -106.9170087502 1 ^1B1 -106.9825673423 2 ^1B1 -106.9035266694 3 ^1B1 -106.8912915545 1 ^3B1 -106.9828963919 2 ^3B1 -106.9045755356 3 ^3B1 -106.8950088536 1 ^1B2 -106.9825673423 2 ^1B2 -106.9035266694 3 ^1B2 -106.8912915545 1 ^3B2 -106.9828963919 2 ^3B2 -106.9045755356 3 ^3B2 -106.8950088536 1 ^1A2 -106.9158966089 2 ^1A2 -106.9142840628 3 ^1A2 -106.8174142546 1 ^3A2 -106.9170085326 2 ^3A2 -106.9148201787 3 ^3A2 -106.8181422501 Total SCF energy: -106.9442122313 Total RSTAR energy: -107.1592369032 Total CCSD energy: -107.1542568614 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2289070 | 6.22888 | 50239.290 | 95.40 | | ^1A1 | 2 | 0.2732692 | 7.43603 | 59975.662 | 95.35 | | ^1A1 | 3 | 0.2926100 | 7.96232 | 64220.479 | 95.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2254308 | 6.13429 | 49476.352 | 98.39 | | ^3A1 | 2 | 0.2643798 | 7.19414 | 58024.661 | 98.62 | | ^3A1 | 3 | 0.2700538 | 7.34854 | 59269.957 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2123701 | 5.77888 | 46609.848 | 95.10 | | ^1B1 | 2 | 0.2903780 | 7.90159 | 63730.612 | 95.38 | | ^1B1 | 3 | 0.2987072 | 8.12824 | 65558.652 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2099953 | 5.71426 | 46088.649 | 98.40 | | ^3B1 | 2 | 0.2878173 | 7.83191 | 63168.604 | 98.47 | | ^3B1 | 3 | 0.2937765 | 7.99407 | 64476.497 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2123701 | 5.77888 | 46609.848 | 95.10 | | ^1B2 | 2 | 0.2903780 | 7.90159 | 63730.612 | 95.38 | | ^1B2 | 3 | 0.2987072 | 8.12824 | 65558.652 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2099953 | 5.71426 | 46088.649 | 98.40 | | ^3B2 | 2 | 0.2878173 | 7.83191 | 63168.604 | 98.47 | | ^3B2 | 3 | 0.2937765 | 7.99407 | 64476.497 | 98.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2732691 | 7.43603 | 59975.632 | 95.01 | | ^1A2 | 2 | 0.2745856 | 7.47185 | 60264.566 | 95.29 | | ^1A2 | 3 | 0.3749635 | 10.20328 | 82294.981 | 95.14 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2700487 | 7.34840 | 59268.839 | 98.53 | | ^3A2 | 2 | 0.2740333 | 7.45683 | 60143.358 | 98.45 | | ^3A2 | 3 | 0.3735162 | 10.16389 | 81977.340 | 98.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9253498125 2 ^1A1 -106.8809876346 3 ^1A1 -106.8616468265 1 ^3A1 -106.9288260142 2 ^3A1 -106.8898770490 3 ^3A1 -106.8842030650 1 ^1B1 -106.9418867647 2 ^1B1 -106.8638788266 3 ^1B1 -106.8555496605 1 ^3B1 -106.9442615226 2 ^3B1 -106.8664395193 3 ^3B1 -106.8604803240 1 ^1B2 -106.9418867647 2 ^1B2 -106.8638788266 3 ^1B2 -106.8555496605 1 ^3B2 -106.9442615226 2 ^3B2 -106.8664395193 3 ^3B2 -106.8604803240 1 ^1A2 -106.8809877743 2 ^1A2 -106.8796712905 3 ^1A2 -106.7792933346 1 ^3A2 -106.8842081597 2 ^3A2 -106.8802235545 3 ^3A2 -106.7807406148 Total SCF energy: -106.9442122313 Total RSTAR energy: -107.1542568614 Total CC3 energy: -107.1581474548 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2249248 | 6.12052 | 49365.288 | 90.58 | | ^1A1 | 2 | 0.2733100 | 7.43714 | 59984.610 | 91.94 | | ^1A1 | 3 | 0.2875987 | 7.82596 | 63120.619 | 89.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2226258 | 6.05796 | 48860.710 | 96.26 | | ^3A1 | 2 | 0.2663602 | 7.24803 | 58459.306 | 97.35 | | ^3A1 | 3 | 0.2711779 | 7.37913 | 59516.678 | 97.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2103109 | 5.72285 | 46157.912 | 90.70 | | ^1B1 | 2 | 0.2889924 | 7.86388 | 63426.491 | 91.13 | | ^1B1 | 3 | 0.2996690 | 8.15441 | 65769.738 | 91.45 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2088801 | 5.68392 | 45843.878 | 96.65 | | ^3B1 | 2 | 0.2873150 | 7.81824 | 63058.352 | 96.78 | | ^3B1 | 3 | 0.2953114 | 8.03583 | 64813.368 | 96.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2103109 | 5.72285 | 46157.912 | 90.70 | | ^1B2 | 2 | 0.2889924 | 7.86388 | 63426.491 | 91.13 | | ^1B2 | 3 | 0.2996690 | 8.15441 | 65769.738 | 91.45 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2088801 | 5.68392 | 45843.878 | 96.65 | | ^3B2 | 2 | 0.2873150 | 7.81824 | 63058.352 | 96.78 | | ^3B2 | 3 | 0.2953114 | 8.03583 | 64813.368 | 96.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2733120 | 7.43720 | 59985.051 | 91.16 | | ^1A2 | 2 | 0.2748499 | 7.47905 | 60322.570 | 91.39 | | ^1A2 | 3 | 0.3739832 | 10.17660 | 82079.820 | 90.89 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2711690 | 7.37888 | 59514.724 | 97.18 | | ^3A2 | 2 | 0.2745187 | 7.47004 | 60249.901 | 97.05 | | ^3A2 | 3 | 0.3729867 | 10.14948 | 81861.114 | 96.69 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9332226507 2 ^1A1 -106.8848374608 3 ^1A1 -106.8705487507 1 ^3A1 -106.9355216787 2 ^3A1 -106.8917872552 3 ^3A1 -106.8869695133 1 ^1B1 -106.9478365305 2 ^1B1 -106.8691550972 3 ^1B1 -106.8584784777 1 ^3B1 -106.9492673737 2 ^3B1 -106.8708324597 3 ^3B1 -106.8628360176 1 ^1B2 -106.9478365305 2 ^1B2 -106.8691550972 3 ^1B2 -106.8584784777 1 ^3B2 -106.9492673737 2 ^3B2 -106.8708324597 3 ^3B2 -106.8628360176 1 ^1A2 -106.8848354504 2 ^1A2 -106.8832975985 3 ^1A2 -106.7841642757 1 ^3A2 -106.8869784175 2 ^3A2 -106.8836287048 3 ^3A2 -106.7851607735 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 583.953 95.000 Date and time (Linux) : Wed Oct 9 16:47:58 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 44 seconds Total wall time used in DALTON: 1 minute 35 seconds Date and time (Linux) : Wed Oct 9 16:47:58 2019 Host name : nazare064.cluster