************************************************************************ *************** 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 16:24:51 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-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-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.02727119 Isotope 1 5 : 0.00000000 0.00000000 -1.77272881 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7727288069 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0272711931 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.302504 0.000000 1.000000 0.000000 IC 15.302504 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 33025.90 MHz ( 1.101626 cm-1) @ Nuclear repulsion energy : 16.071428571429 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 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 0.38179670 0.97043036 3.23700726 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.64 seconds Total CPU time used in HERMIT: 0.68 seconds Total wall time used in HERMIT: 0.17 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 -26.383811 -7.698520 -1.682706 -0.799835 -0.414014 -0.206214 Huckel EWMO eigenvalues for symmetry : 2 -0.754423 -0.285477 Huckel EWMO eigenvalues for symmetry : 3 -0.754423 -0.285477 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:24:51 2019 Host name : nazare020.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.995178032 1.54D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.992713 @ MULPOP B 0.58; F -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.106034468 5.17D-01 -1.11D-01 5 1 1 0 Virial theorem: -V/T = 2.008962 @ MULPOP B 0.28; F -0.28; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.118479566 1.96D-01 -1.24D-02 5 1 1 0 Virial theorem: -V/T = 2.000856 @ MULPOP B 0.33; F -0.33; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.120982859 5.23D-02 -2.50D-03 5 1 1 0 Virial theorem: -V/T = 2.003301 @ MULPOP B 0.31; F -0.31; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.121409018 1.87D-02 -4.26D-04 5 1 1 0 Virial theorem: -V/T = 2.003078 @ MULPOP B 0.31; F -0.31; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.121481014 3.68D-03 -7.20D-05 5 1 1 0 Virial theorem: -V/T = 2.003069 @ MULPOP B 0.31; F -0.31; ----------------------------------------------------------------------------- @ 7 -124.121483131 4.30D-04 -2.12D-06 5 1 1 0 Virial theorem: -V/T = 2.003089 @ MULPOP B 0.31; F -0.31; ----------------------------------------------------------------------------- @ 8 -124.121483164 6.73D-05 -3.36D-08 5 1 1 0 Virial theorem: -V/T = 2.003086 @ MULPOP B 0.31; F -0.31; ----------------------------------------------------------------------------- @ 9 -124.121483165 6.92D-06 -5.05D-10 5 1 1 0 Virial theorem: -V/T = 2.003087 @ MULPOP B 0.31; F -0.31; ----------------------------------------------------------------------------- @ 10 -124.121483165 8.23D-07 -3.01D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.121483164658 8.23D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.32205583 -7.75899196 -1.59549165 -0.76170107 -0.43291605 0.16790586 0.20194151 0.43534061 0.53301634 0.66776027 0.78092169 1.01481474 1.13981801 1.69174550 1.80075305 1.97224186 2.00783506 2.45060358 2.58439838 2.67841305 3.12458092 3.65352045 4.26197222 5.17219083 5.98632606 2 B1 -0.66752299 0.06062113 0.29520700 0.62811738 1.00970028 1.15892288 1.83468390 1.89085468 2.11957116 2.42560737 3.07693233 4.11369658 7.37589000 7.53035058 9.09087392 9.25283741 3 B2 -0.66752299 0.06062113 0.29520700 0.62811738 1.00970028 1.15892288 1.83468390 1.89085468 2.11957116 2.42560737 3.07693233 4.11369658 7.37589000 7.53035058 9.09087392 9.25283741 4 A2 0.53301634 1.80075305 2.00783506 2.45060358 7.41196164 8.89245881 E(LUMO) : 0.06062113 au (symmetry 2) - E(HOMO) : -0.43291605 au (symmetry 1) ------------------------------------------ gap : 0.49353718 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.390 0.079 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.121483164658 @ Nuclear repulsion: 16.071428571429 @ Electronic energy: -140.192911736086 @ Final gradient norm: 0.000000823317 Date and time (Linux) : Wed Oct 9 16:24:51 2019 Host name : nazare020.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0003 0.9981 -0.0130 0.0158 -0.0059 0.0001 -0.0036 2 B :s 0.0010 -0.0076 0.1138 -0.4450 -0.8353 0.0466 0.4090 3 B :s 0.0000 0.0028 -0.0035 -0.0117 -0.0012 -0.4458 1.0105 4 B :s -0.0003 -0.0017 -0.0262 0.1569 -0.1013 2.2141 -4.2337 5 B :pz -0.0006 0.0108 0.1376 -0.3081 0.4985 0.5429 0.0596 6 B :pz 0.0023 -0.0089 -0.0424 0.0853 -0.0381 -0.6121 -0.4944 7 B :pz 0.0005 -0.0034 -0.0425 0.1255 -0.0933 0.9787 0.6677 8 B :dxx 0.0000 0.0004 -0.0050 0.0063 -0.0064 -0.0554 0.1436 9 B :dyy 0.0000 0.0004 -0.0050 0.0063 -0.0064 -0.0554 0.1436 10 B :dzz 0.0000 0.0010 0.0119 -0.0234 0.0140 -0.0665 0.1202 11 B :dxx 0.0000 0.0015 -0.0064 -0.0007 -0.0020 -0.3281 0.7612 12 B :dyy 0.0000 0.0015 -0.0064 -0.0007 -0.0020 -0.3281 0.7612 13 B :dzz 0.0006 0.0009 0.0043 -0.0120 0.0171 -0.3356 0.7813 14 B :fxxz -0.0001 0.0001 -0.0008 0.0003 -0.0013 0.0469 0.0365 15 B :fyyz -0.0001 0.0001 -0.0008 0.0003 -0.0013 0.0469 0.0365 16 B :fzzz -0.0001 0.0001 0.0046 -0.0072 0.0011 0.0469 0.0294 17 F :s 0.9948 0.0003 -0.0064 0.0020 0.0018 -0.0120 -0.0001 18 F :s -0.0180 0.0021 0.9368 0.1988 0.0747 -0.2695 -0.0399 19 F :s 0.0065 -0.0006 0.0035 -0.0019 -0.0011 0.0982 0.0168 20 F :s -0.0016 0.0019 -0.0265 0.1001 0.0242 -0.8403 -0.1971 21 F :pz -0.0017 -0.0014 -0.0561 0.8110 -0.3052 0.0919 0.1525 22 F :pz 0.0005 0.0010 -0.0126 -0.0027 0.0022 0.0559 -0.0728 23 F :pz 0.0016 -0.0005 0.0130 -0.0232 -0.0217 0.0133 0.0806 26 F :dzz 0.0014 -0.0000 0.0019 -0.0031 0.0004 0.0102 0.0007 27 F :dxx 0.0028 -0.0002 0.0025 0.0002 -0.0019 0.0787 0.0083 28 F :dyy 0.0028 -0.0002 0.0025 0.0002 -0.0019 0.0787 0.0083 29 F :dzz 0.0027 -0.0005 0.0076 -0.0144 0.0019 0.0648 0.0249 Orbital 8 9 10 11 12 13 14 1 B :s 0.0158 0.0000 0.2733 -0.4166 0.1155 -0.0296 -0.0962 2 B :s -0.2153 0.0000 1.4207 -2.5351 0.2710 -0.1273 -0.4809 3 B :s -0.2676 0.0000 0.1719 1.5597 0.3033 -0.1813 -1.2390 4 B :s 1.1539 -0.0000 -0.8283 -3.3717 -1.3506 -0.1906 1.6219 5 B :pz -0.5446 -0.0000 0.5510 -0.0226 0.2227 -3.3926 3.7760 6 B :pz -1.0872 0.0000 1.2946 1.1264 -0.5905 4.5704 -8.2357 7 B :pz 1.2518 0.0000 -0.2320 0.0809 -0.5157 0.0899 -1.2036 8 B :dxx -0.0402 0.0243 0.0332 0.2136 0.0029 0.0021 -0.1469 9 B :dyy -0.0402 -0.0243 0.0332 0.2136 0.0029 0.0021 -0.1469 10 B :dzz -0.0169 -0.0000 0.0256 0.2248 0.1290 -0.0782 -0.2048 11 B :dxx -0.3410 -0.5118 -0.2363 1.2773 0.4405 -0.0550 -0.4560 12 B :dyy -0.3410 0.5118 -0.2363 1.2773 0.4405 -0.0550 -0.4560 13 B :dzz 0.2078 0.0000 1.0247 1.8667 -0.2878 -0.2053 -1.8902 14 B :fxxz 0.0562 -0.0077 -0.0408 -0.0488 0.0577 -0.3276 0.2448 15 B :fyyz 0.0562 0.0077 -0.0408 -0.0488 0.0577 -0.3276 0.2448 16 B :fzzz 0.1091 -0.0000 0.0246 -0.0028 0.0942 -0.3662 0.3700 17 F :s 0.0157 0.0000 0.0672 0.0445 0.0289 -0.0288 -0.2701 18 F :s 0.1700 0.0000 -0.0955 0.0618 0.0366 -0.3488 -1.1823 19 F :s 0.1054 -0.0000 -0.0794 0.0414 -0.2169 -0.6709 -0.9246 20 F :s -1.0102 -0.0000 -1.7065 -1.6710 1.4315 3.6184 9.0435 21 F :pz -0.4844 0.0000 0.1304 -0.0480 -0.2996 -0.1661 -0.0078 22 F :pz 0.0809 -0.0000 -0.2135 -0.0246 -1.1056 0.1627 0.5674 23 F :pz 0.0480 0.0000 1.4260 0.7843 1.4351 -0.4736 -2.9347 24 F :dxx 0.0090 -0.0017 -0.0192 -0.0012 -0.0260 -0.0560 -0.0512 25 F :dyy 0.0090 0.0017 -0.0192 -0.0012 -0.0260 -0.0560 -0.0512 26 F :dzz 0.0078 -0.0000 -0.0047 0.0012 -0.0161 -0.0644 -0.0641 27 F :dxx 0.0934 -0.0083 -0.0276 0.0600 -0.1512 -0.4797 -0.7290 28 F :dyy 0.0934 0.0083 -0.0276 0.0600 -0.1512 -0.4797 -0.7290 29 F :dzz 0.0437 0.0000 -0.0655 0.0033 -0.1612 -0.5355 -0.7941 30 F :fxxz -0.0052 0.0003 0.0142 -0.0027 0.0717 -0.0142 -0.0220 31 F :fyyz -0.0052 -0.0003 0.0142 -0.0027 0.0717 -0.0142 -0.0220 32 F :fzzz -0.0041 0.0000 0.0158 0.0017 0.0748 -0.0137 -0.0268 Orbital 15 8 B :dxx -0.0606 9 B :dyy 0.0606 11 B :dxx 0.0658 12 B :dyy -0.0658 14 B :fxxz -0.4281 15 B :fyyz 0.4281 27 F :dxx -0.1863 28 F :dyy 0.1863 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1626 -0.7725 -0.2508 -0.1386 -0.0185 -4.6480 -0.1284 2 B :px 0.0313 0.2804 -1.8027 0.0924 -0.1638 7.0516 -0.0962 3 B :px 0.0225 -0.4899 1.4003 -0.0883 -0.3856 0.6424 0.0489 4 B :dxz -0.0209 -0.0002 -0.0150 0.0524 -0.0517 -0.0205 0.7169 5 B :dxz -0.0278 0.0093 0.0265 -1.1874 -0.6173 0.1410 -0.4965 6 B :fxxx -0.0001 -0.0216 0.1158 -0.0093 0.0108 -0.4846 -0.0699 7 B :fxyy -0.0001 -0.0216 0.1158 -0.0093 0.0108 -0.4846 -0.0699 8 B :fxzz -0.0114 -0.0186 0.1206 -0.0212 -0.0672 -0.5071 0.3445 9 F :px -0.9282 0.2744 0.0456 0.2717 -0.2233 -0.0307 -0.3032 10 F :px -0.0044 -0.0562 0.0316 0.1356 -1.3597 0.0454 0.0174 11 F :px -0.0225 0.1153 -0.0233 0.2333 1.9188 -0.2063 0.3048 12 F :dxz 0.0025 0.0019 0.0026 0.0103 0.0110 -0.0012 -0.0093 13 F :dxz 0.0162 0.0067 0.0180 -0.0138 0.0303 -0.0118 -0.3670 14 F :fxxx 0.0002 0.0043 -0.0018 -0.0103 0.0927 -0.0035 -0.0043 15 F :fxyy 0.0002 0.0043 -0.0018 -0.0103 0.0927 -0.0035 -0.0043 16 F :fxzz -0.0017 0.0041 -0.0043 -0.0092 0.0938 -0.0024 -0.0019 Orbital 8 9 10 11 1 B :px -0.0000 0.2119 -0.3333 -0.3236 2 B :px -0.0000 -0.0516 5.5251 0.2156 3 B :px -0.0000 -0.1885 -0.6114 0.2272 4 B :dxz 0.0000 0.9039 -0.0153 0.3662 5 B :dxz -0.0000 -0.7340 0.1296 0.4452 6 B :fxxx -0.2041 0.0827 -0.8709 -0.0538 7 B :fxyy 0.6123 0.0827 -0.8709 -0.0538 8 B :fxzz 0.0000 -0.5117 -0.7370 0.5960 9 F :px 0.0000 -0.0419 0.0326 -0.3769 10 F :px -0.0000 0.2043 -0.0011 0.6003 11 F :px 0.0000 0.4393 -0.2086 -0.7122 12 F :dxz 0.0000 0.0175 0.0037 0.0010 13 F :dxz -0.0000 0.0375 0.0573 1.1707 14 F :fxxx -0.0009 -0.0197 0.0001 -0.0457 15 F :fxyy 0.0028 -0.0197 0.0001 -0.0457 16 F :fxzz -0.0000 -0.0009 0.0013 -0.0332 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1626 -0.7725 -0.2508 -0.1386 -0.0185 -4.6480 -0.1284 2 B :py 0.0313 0.2804 -1.8027 0.0924 -0.1638 7.0516 -0.0962 3 B :py 0.0225 -0.4899 1.4003 -0.0883 -0.3856 0.6424 0.0489 4 B :dyz -0.0209 -0.0002 -0.0150 0.0524 -0.0517 -0.0205 0.7169 5 B :dyz -0.0278 0.0093 0.0265 -1.1874 -0.6173 0.1410 -0.4965 6 B :fxxy -0.0001 -0.0216 0.1158 -0.0093 0.0108 -0.4846 -0.0699 7 B :fyyy -0.0001 -0.0216 0.1158 -0.0093 0.0108 -0.4846 -0.0699 8 B :fyzz -0.0114 -0.0186 0.1206 -0.0212 -0.0672 -0.5071 0.3445 9 F :py -0.9282 0.2744 0.0456 0.2717 -0.2233 -0.0307 -0.3032 10 F :py -0.0044 -0.0562 0.0316 0.1356 -1.3597 0.0454 0.0174 11 F :py -0.0225 0.1153 -0.0233 0.2333 1.9188 -0.2063 0.3048 12 F :dyz 0.0025 0.0019 0.0026 0.0103 0.0110 -0.0012 -0.0093 13 F :dyz 0.0162 0.0067 0.0180 -0.0138 0.0303 -0.0118 -0.3670 14 F :fxxy 0.0002 0.0043 -0.0018 -0.0103 0.0927 -0.0035 -0.0043 15 F :fyyy 0.0002 0.0043 -0.0018 -0.0103 0.0927 -0.0035 -0.0043 16 F :fyzz -0.0017 0.0041 -0.0043 -0.0092 0.0938 -0.0024 -0.0019 Orbital 8 9 10 11 1 B :py 0.0000 0.2119 -0.3333 -0.3236 2 B :py -0.0000 -0.0516 5.5251 0.2156 3 B :py -0.0000 -0.1885 -0.6114 0.2272 4 B :dyz 0.0000 0.9039 -0.0153 0.3662 5 B :dyz -0.0000 -0.7340 0.1296 0.4452 6 B :fxxy 0.6123 0.0827 -0.8709 -0.0538 7 B :fyyy -0.2041 0.0827 -0.8709 -0.0538 8 B :fyzz 0.0000 -0.5117 -0.7370 0.5960 9 F :py 0.0000 -0.0419 0.0326 -0.3769 10 F :py -0.0000 0.2043 -0.0011 0.6003 11 F :py 0.0000 0.4393 -0.2086 -0.7122 12 F :dyz 0.0000 0.0175 0.0037 0.0010 13 F :dyz -0.0000 0.0375 0.0573 1.1707 14 F :fxxy 0.0028 -0.0197 0.0001 -0.0457 15 F :fyyy -0.0009 -0.0197 0.0001 -0.0457 16 F :fyzz -0.0000 -0.0009 0.0013 -0.0332 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0486 -0.1213 -1.1911 0.0211 0.0247 -0.0024 2 B :dxy -1.0236 0.1315 0.6093 -0.1360 0.0150 0.0519 3 B :fxyz -0.0154 -0.8562 0.0812 -0.5439 0.1024 0.0824 4 F :dxy -0.0033 0.0043 0.0009 -0.0065 -0.0484 1.1626 5 F :dxy -0.0166 -0.3725 0.0358 0.9596 0.0022 -0.6028 6 F :fxyz 0.0006 0.0098 0.0063 0.0051 1.0035 0.0502 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:24:51 2019 Host name : nazare020.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 -26.3221 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7590 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 : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -124.4534785459215840 Iter. 1: Coupled cluster CC2 energy : -124.4530711929313611 Iter. 2: Coupled cluster CC2 energy : -124.4586596940053767 Iter. 3: Coupled cluster CC2 energy : -124.4613471654300980 Iter. 4: Coupled cluster CC2 energy : -124.4614213064108554 Iter. 5: Coupled cluster CC2 energy : -124.4614300145739492 Iter. 6: Coupled cluster CC2 energy : -124.4614607978152350 Iter. 7: Coupled cluster CC2 energy : -124.4614643826705418 Iter. 8: Coupled cluster CC2 energy : -124.4614624429867291 Iter. 9: Coupled cluster CC2 energy : -124.4614623755971934 Iter. 10: Coupled cluster CC2 energy : -124.4614624175718944 Iter. 11: Coupled cluster CC2 energy : -124.4614623919435132 Iter. 12: Coupled cluster CC2 energy : -124.4614623897174539 CC2 energy converged to within 0.10D-07 is -124.461462389717 Final 2-norm of the CC vector function: 2.31971971D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1214831647 Total MP2 energy: -124.4534785459 Total CC2 energy: -124.4614623897 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3308221675 9.0021291060 2 0.3380680963 9.1993008579 3 0.3811243680 10.3709216087 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.130640222181626 @@ 1 2 -124.123394293405013 @@ 1 3 -124.080338021743032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9540 % Double Excitation Contribution : 7.0460 % ||T1||/||T2|| : 3.6321 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 | 82 | | -0.654992 | | 3 3 | 1 1 | 97 | | 0.654979 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 2 | 82 30 | 3351 | 0.055471 | | 3 1 3 1 | 1 3 1 2 | 97 30 | 4686 | -0.055470 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.090043 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.090040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.192825 Printed all double excitations greater than 0.053089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5445 % Double Excitation Contribution : 7.4555 % ||T1||/||T2|| : 3.5232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.506634 | | 2 2 | 1 1 | 82 | | 0.539189 | | 3 3 | 1 1 | 97 | | 0.539278 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.075805 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.127104 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.075817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.192400 Printed all double excitations greater than 0.054610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3693 % Double Excitation Contribution : 5.6307 % ||T1||/||T2|| : 4.0939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.684501 | | 1 1 | 2 3 | 56 | | 0.349056 | | 2 2 | 1 1 | 82 | | 0.393045 | | 3 3 | 1 1 | 97 | | 0.393068 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.058008 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.097270 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.058010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.194288 Printed all double excitations greater than 0.047458 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3012129428 8.1964211159 2 0.3158175863 8.5938336818 3 0.3245945601 8.8326672863 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.160249446904402 @@ 1 2 -124.145644803389018 @@ 1 3 -124.136867829654776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2624 % Double Excitation Contribution (+/-): 0.2483 % / 0.4893 % ||T1||/||T2|| : 11.6006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.866985 | | 1 1 | 3 3 | 57 | | -0.403688 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.019735 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.017363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5816 % Double Excitation Contribution (+/-): 1.2146 % / 1.2039 % ||T1||/||T2|| : 6.3521 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 | 82 | | 0.652918 | | 3 3 | 1 1 | 97 | | 0.653129 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.066270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9259 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.031103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3155 % Double Excitation Contribution (+/-): 0.7681 % / 1.9164 % ||T1||/||T2|| : 6.0209 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 | 82 | | -0.669179 | | 3 3 | 1 1 | 97 | | 0.668733 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.076148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032769 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2243265285 6.1042353548 2 0.4461317967 12.1398637288 3 0.4582743575 12.4702796142 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.237135861242820 @@ 2 2 -124.015330592996833 @@ 2 3 -124.003188032266564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6827 % Double Excitation Contribution : 3.3173 % ||T1||/||T2|| : 5.3986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.936889 | | 2 1 | 2 3 | 32 | | 0.229714 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.046619 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.046013 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052356 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.044797 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.036871 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.040091 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.044797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.196655 Printed all double excitations greater than 0.036427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6656 % Double Excitation Contribution : 6.3344 % ||T1||/||T2|| : 3.8454 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 | 16 | | 0.718235 | | 2 1 | 2 2 | 17 | | 0.214848 | | 2 1 | 1 3 | 31 | | 0.271290 | | 2 1 | 2 3 | 32 | | -0.528836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.065903 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.050807 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.071547 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.055225 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.061527 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.062489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193562 Printed all double excitations greater than 0.050336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0957 % Double Excitation Contribution : 4.9043 % ||T1||/||T2|| : 4.4035 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 | 46 | | 0.464965 | | 2 1 | 1 2 | 16 | | 0.443968 | | 2 1 | 2 3 | 32 | | 0.704135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.049453 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077375 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.058507 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.047775 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.048324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195034 Printed all double excitations greater than 0.044291 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1148126048 3.1242099025 2 0.4128659495 11.2346539777 3 0.4444556682 12.0942539526 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.346649784874259 @@ 2 2 -124.048596440266508 @@ 2 3 -124.017006721483114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6505 % Double Excitation Contribution (+/-): 0.0816 % / 0.2679 % ||T1||/||T2|| : 16.8867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.929091 | | 2 1 | 2 3 | 32 | | 0.354083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.011925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199650 Printed all double excitations greater than 0.011823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7510 % Double Excitation Contribution (+/-): 0.6824 % / 1.5665 % ||T1||/||T2|| : 6.5928 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 | 16 | | 0.876607 | | 2 1 | 2 2 | 17 | | 0.276044 | | 2 1 | 2 3 | 32 | | 0.300707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.043915 | | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.033143 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.040914 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.044242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197738 Printed all double excitations greater than 0.029993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0180 % Double Excitation Contribution (+/-): 0.2342 % / 0.7479 % ||T1||/||T2|| : 10.0414 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 | 46 | | 0.279768 | | 2 1 | 1 2 | 16 | | -0.258957 | | 2 1 | 1 3 | 31 | | -0.313928 | | 2 1 | 2 3 | 32 | | 0.848582 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.023539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019819 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2243265285 6.1042353548 2 0.4461317967 12.1398637288 3 0.4582743575 12.4702796142 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.237135861242820 @@ 3 2 -124.015330592996833 @@ 3 3 -124.003188032266578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6827 % Double Excitation Contribution : 3.3173 % ||T1||/||T2|| : 5.3986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.936889 | | 3 1 | 2 3 | 32 | | 0.229714 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.040091 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.046013 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052356 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.044797 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.046619 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.036871 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.044797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.196655 Printed all double excitations greater than 0.036427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6656 % Double Excitation Contribution : 6.3344 % ||T1||/||T2|| : 3.8454 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 | 16 | | 0.718235 | | 3 1 | 2 2 | 17 | | 0.214848 | | 3 1 | 1 3 | 31 | | 0.271290 | | 3 1 | 2 3 | 32 | | -0.528836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.061527 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.050807 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.071547 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.065903 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.055225 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.062489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.193562 Printed all double excitations greater than 0.050336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0957 % Double Excitation Contribution : 4.9043 % ||T1||/||T2|| : 4.4035 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 | 52 | | 0.464965 | | 3 1 | 1 2 | 16 | | 0.443968 | | 3 1 | 2 3 | 32 | | 0.704135 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.048324 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077375 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.049453 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.047775 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.058507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195034 Printed all double excitations greater than 0.044291 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1148126048 3.1242099025 2 0.4128659495 11.2346539777 3 0.4444556682 12.0942539526 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.346649784874273 @@ 3 2 -124.048596440266508 @@ 3 3 -124.017006721483114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6505 % Double Excitation Contribution (+/-): 0.0816 % / 0.2679 % ||T1||/||T2|| : 16.8867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.929091 | | 3 1 | 2 3 | 32 | | 0.354083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.011925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199650 Printed all double excitations greater than 0.011823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7510 % Double Excitation Contribution (+/-): 0.6824 % / 1.5665 % ||T1||/||T2|| : 6.5928 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 | 16 | | 0.876607 | | 3 1 | 2 2 | 17 | | 0.276044 | | 3 1 | 2 3 | 32 | | 0.300707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.044242 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.043915 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.033143 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.040914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197738 Printed all double excitations greater than 0.029993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0180 % Double Excitation Contribution (+/-): 0.2342 % / 0.7479 % ||T1||/||T2|| : 10.0414 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 | 52 | | 0.279768 | | 3 1 | 1 2 | 16 | | -0.258957 | | 3 1 | 1 3 | 31 | | -0.313928 | | 3 1 | 2 3 | 32 | | 0.848582 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.023539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019819 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3308227635 9.0021453242 2 0.3317736525 9.0280203302 3 0.6028610555 16.4046838073 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.130639626173618 @@ 4 2 -124.129688737172216 @@ 4 3 -123.858601334186744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3859 % Double Excitation Contribution : 8.6141 % ||T1||/||T2|| : 3.2571 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 | 34 | | 0.649484 | | 3 2 | 1 1 | 19 | | 0.649390 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.092979 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.085580 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.092991 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.085568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.191192 Printed all double excitations greater than 0.058700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0131 % Double Excitation Contribution : 7.9869 % ||T1||/||T2|| : 3.3942 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 | 34 | | 0.651696 | | 3 2 | 1 1 | 19 | | -0.651594 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.082217 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.082231 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.082231 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.082217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.191847 Printed all double excitations greater than 0.056522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2596 % Double Excitation Contribution : 8.7404 % ||T1||/||T2|| : 3.2313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.646912 | | 3 2 | 2 1 | 20 | | 0.646928 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.082662 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.090792 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.090788 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.082665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.191060 Printed all double excitations greater than 0.059128 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3245930712 8.8326267711 2 0.3312018291 9.0124602226 3 0.6037485966 16.4288350286 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.136869318563342 @@ 4 2 -124.130260560620158 @@ 4 3 -123.857713793105376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3154 % Double Excitation Contribution (+/-): 0.7681 % / 1.9165 % ||T1||/||T2|| : 6.0208 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 | 34 | | 0.668929 | | 3 2 | 1 1 | 19 | | 0.668987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.039985 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.036165 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.039982 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.036167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0735 % Double Excitation Contribution (+/-): 0.7954 % / 2.1312 % ||T1||/||T2|| : 5.7594 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 | 34 | | -0.669579 | | 3 2 | 1 1 | 19 | | 0.669579 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.046038 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.038384 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.046038 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.038384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.197052 Printed all double excitations greater than 0.034214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7436 % Double Excitation Contribution (+/-): 1.0181 % / 2.2383 % ||T1||/||T2|| : 5.4506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.667780 | | 3 2 | 2 1 | 20 | | 0.667410 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.036361 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.042073 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.036339 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.046241 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.046269 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.042047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036091 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4614623897174539 Iter. 1: Coupled cluster CCSD energy : -124.4535106819642891 Iter. 2: Coupled cluster CCSD energy : -124.4621701553840865 Iter. 3: Coupled cluster CCSD energy : -124.4660968647690567 Iter. 4: Coupled cluster CCSD energy : -124.4654964926941574 Iter. 5: Coupled cluster CCSD energy : -124.4655751156612382 Iter. 6: Coupled cluster CCSD energy : -124.4655099454076748 Iter. 7: Coupled cluster CCSD energy : -124.4654971318927608 Iter. 8: Coupled cluster CCSD energy : -124.4654947032799868 Iter. 9: Coupled cluster CCSD energy : -124.4654948903840364 Iter. 10: Coupled cluster CCSD energy : -124.4654941445344463 Iter. 11: Coupled cluster CCSD energy : -124.4654941931275829 Iter. 12: Coupled cluster CCSD energy : -124.4654941299804136 Iter. 13: Coupled cluster CCSD energy : -124.4654941343448513 CCSD energy converged to within 0.10D-07 is -124.465494134345 Final 2-norm of the CC vector function: 6.42119248D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1214831647 Total RSTAR energy: -124.4614623897 Total CCSD energy: -124.4654941343 +--------------------------------------------+ ! 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: 13665 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 0.3453756132 9.3981485069 2 0.3581243326 9.7450588083 3 0.4008102815 10.9066025665 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.120118521169132 @@ 1 2 -124.107369801781132 @@ 1 3 -124.064683852798126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8399 % Double Excitation Contribution : 10.1601 % ||T1||/||T2|| : 2.9736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.641794 | | 3 3 | 1 1 | 97 | | 0.641794 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.104433 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.077382 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.104433 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.077382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.189568 Printed all double excitations greater than 0.063750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4030 % Double Excitation Contribution : 5.5970 % ||T1||/||T2|| : 4.1069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.773435 | | 1 1 | 2 3 | 56 | | -0.217282 | | 2 2 | 1 1 | 82 | | 0.343734 | | 3 3 | 1 1 | 97 | | 0.343734 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.056667 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.067261 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.048302 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.048302 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.048263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.194322 Printed all double excitations greater than 0.047316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8400 % Double Excitation Contribution : 13.1600 % ||T1||/||T2|| : 2.5688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.218324 | | 1 1 | 2 3 | 56 | | 0.524771 | | 2 2 | 1 1 | 82 | | 0.490518 | | 3 3 | 1 1 | 97 | | 0.490518 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.131641 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.137175 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.131641 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.137175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.186376 Printed all double excitations greater than 0.072553 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.3088082710 8.4031005082 2 0.3288225487 8.9477167098 3 0.3407999391 9.2736380815 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.156685863388105 @@ 1 2 -124.136671585637714 @@ 1 3 -124.124694195248765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0211 % Double Excitation Contribution (+/-): 0.1996 % / 0.7793 % ||T1||/||T2|| : 10.0576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.888473 | | 1 1 | 3 3 | 57 | | -0.415336 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.025621 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.028742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7577 % Double Excitation Contribution (+/-): 0.8942 % / 1.3481 % ||T1||/||T2|| : 6.6027 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 | 82 | | 0.664283 | | 3 3 | 1 1 | 97 | | 0.664283 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.042010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.197745 Printed all double excitations greater than 0.029949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6370 % Double Excitation Contribution (+/-): 0.6371 % / 1.7259 % ||T1||/||T2|| : 6.4280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.668652 | | 3 3 | 1 1 | 97 | | 0.668653 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.050545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.197623 Printed all double excitations greater than 0.030744 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2259497538 6.1484055623 2 0.4482893972 12.1985750241 3 0.4629067404 12.5963331672 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.239544380561568 @@ 2 2 -124.017204737158607 @@ 2 3 -124.002587393915434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3745 % Double Excitation Contribution : 5.6255 % ||T1||/||T2|| : 4.0959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.925471 | | 2 1 | 2 3 | 32 | | 0.235707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.088417 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.098401 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064153 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.048505 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194293 Printed all double excitations greater than 0.047436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0063 % Double Excitation Contribution : 10.9937 % ||T1||/||T2|| : 2.8454 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 | 16 | | 0.501415 | | 2 1 | 1 3 | 31 | | 0.265267 | | 2 1 | 2 3 | 32 | | -0.728263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.083569 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.199826 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.072767 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.075424 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.093141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.188686 Printed all double excitations greater than 0.066313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9733 % Double Excitation Contribution : 10.0267 % ||T1||/||T2|| : 2.9956 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 | 46 | | 0.429477 | | 2 1 | 1 2 | 16 | | 0.666985 | | 2 1 | 2 3 | 32 | | 0.460765 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.092767 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.120327 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.086090 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.080617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.189708 Printed all double excitations greater than 0.063330 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1224461822 3.3319301094 2 0.4224273534 11.4948330154 3 0.4500991391 12.2478206078 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.343047952127051 @@ 2 2 -124.043066780898656 @@ 2 3 -124.015394995201277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4570 % Double Excitation Contribution (+/-): 0.0771 % / 0.4660 % ||T1||/||T2|| : 13.5334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.928137 | | 2 1 | 2 3 | 32 | | 0.353940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.022668 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6099 % Double Excitation Contribution (+/-): 0.5216 % / 1.8685 % ||T1||/||T2|| : 6.3905 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 | 16 | | 0.871748 | | 2 1 | 2 2 | 17 | | 0.283330 | | 2 1 | 2 3 | 32 | | 0.287392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.033735 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.043445 | | 2 1 1 1 | 4 17 1 2 | 4 44 | (+) 3358 | 0.031457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4551 % Double Excitation Contribution (+/-): 0.1781 % / 1.3668 % ||T1||/||T2|| : 7.9831 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 | 46 | | 0.231365 | | 2 1 | 1 2 | 16 | | -0.259881 | | 2 1 | 1 3 | 31 | | -0.313353 | | 2 1 | 2 3 | 32 | | 0.860324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028588 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.038880 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.025371 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.026432 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.036149 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.030750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024859 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2259497538 6.1484055623 2 0.4482893972 12.1985750241 3 0.4629067404 12.5963331672 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.239544380561583 @@ 3 2 -124.017204737158607 @@ 3 3 -124.002587393915434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3745 % Double Excitation Contribution : 5.6255 % ||T1||/||T2|| : 4.0959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.925471 | | 3 1 | 2 3 | 32 | | 0.235707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.088417 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.098401 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064153 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.048505 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194293 Printed all double excitations greater than 0.047436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0063 % Double Excitation Contribution : 10.9937 % ||T1||/||T2|| : 2.8454 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 | 16 | | 0.501415 | | 3 1 | 1 3 | 31 | | 0.265267 | | 3 1 | 2 3 | 32 | | -0.728263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.083569 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.199826 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.072767 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.075424 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.093141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.188686 Printed all double excitations greater than 0.066313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9733 % Double Excitation Contribution : 10.0267 % ||T1||/||T2|| : 2.9956 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 | 52 | | 0.429477 | | 3 1 | 1 2 | 16 | | 0.666985 | | 3 1 | 2 3 | 32 | | 0.460765 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.092767 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.120327 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.086090 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.080617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.189708 Printed all double excitations greater than 0.063330 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1224461822 3.3319301094 2 0.4224273534 11.4948330154 3 0.4500991391 12.2478206078 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.343047952127051 @@ 3 2 -124.043066780898656 @@ 3 3 -124.015394995201291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4570 % Double Excitation Contribution (+/-): 0.0771 % / 0.4660 % ||T1||/||T2|| : 13.5334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.928137 | | 3 1 | 2 3 | 32 | | 0.353940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.022668 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6099 % Double Excitation Contribution (+/-): 0.5216 % / 1.8685 % ||T1||/||T2|| : 6.3905 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 | 16 | | 0.871748 | | 3 1 | 2 2 | 17 | | 0.283330 | | 3 1 | 2 3 | 32 | | 0.287392 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.033735 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.043445 | | 3 1 1 1 | 4 17 1 2 | 4 44 | (+) 3358 | 0.031457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197595 Printed all double excitations greater than 0.030920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4551 % Double Excitation Contribution (+/-): 0.1781 % / 1.3668 % ||T1||/||T2|| : 7.9831 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 | 52 | | 0.231365 | | 3 1 | 1 2 | 16 | | -0.259881 | | 3 1 | 1 3 | 31 | | -0.313353 | | 3 1 | 2 3 | 32 | | 0.860324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028588 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.038880 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.025371 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.026432 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.036149 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.030750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024859 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.3453761589 9.3981633578 2 0.3505974443 9.5402417603 3 0.4254060535 11.5758875678 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.120117975408618 @@ 4 2 -124.114896690027649 @@ 4 3 -124.040088080817142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1985 % Double Excitation Contribution : 12.8015 % ||T1||/||T2|| : 2.6099 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 | 34 | | 0.632293 | | 3 2 | 1 1 | 19 | | 0.632293 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.205813 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.076241 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.076241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9239 Printed all single excitations greater than 0.186760 Printed all double excitations greater than 0.071558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0262 % Double Excitation Contribution : 6.9738 % ||T1||/||T2|| : 3.6523 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 | 34 | | 0.654445 | | 3 2 | 1 1 | 19 | | -0.654445 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.057124 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.057124 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.057124 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.057124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.192900 Printed all double excitations greater than 0.052816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7701 % Double Excitation Contribution : 86.2299 % ||T1||/||T2|| : 0.3996 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 | 34 | | 0.162606 | | 3 2 | 1 1 | 19 | | 0.162606 | | 4 1 | 1 3 | 13 | | 0.278619 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.814092 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.289535 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.289536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.074216 Printed all double excitations greater than 0.185720 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.3407996387 9.2736299060 2 0.3434323103 9.3452685452 3 0.4089720068 11.1286944092 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.124694495692538 @@ 4 2 -124.122061824062968 @@ 4 3 -124.056522127507066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6370 % Double Excitation Contribution (+/-): 0.6370 % / 1.7260 % ||T1||/||T2|| : 6.4280 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 | 34 | | 0.668652 | | 3 2 | 1 1 | 19 | | 0.668652 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | 0.008314 | | 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | 0.007004 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.011492 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.014691 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.006441 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.006603 | | 1 2 3 1 | 7 1 1 1 | 58 1 | (-) 58 | 0.006879 | | 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.007214 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.015348 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.006718 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.015348 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.006718 | | 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.007214 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | -0.008314 | | 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | -0.007004 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.006441 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.011492 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.014691 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.006603 | | 3 1 1 2 | 1 19 1 1 | 1 64 | (-) 4915 | 0.006879 | | 4 1 1 1 | 5 16 2 2 | 11 43 | (+) 8111 | 0.006888 | | 4 1 1 1 | 5 16 2 2 | 11 43 | (-) 8111 | -0.009771 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.015140 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.021137 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.010925 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.013936 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.027880 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.007252 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.017427 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.009696 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.010416 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.006206 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.011729 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.008808 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.006675 | | 4 1 1 1 | 3 19 2 2 | 9 46 | (-) 8253 | 0.008499 | | 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | 0.008667 | | 4 1 1 1 | 6 23 3 3 | 18 77 | (-) 9750 | -0.006922 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.010925 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.013936 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.022664 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.006719 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.014180 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.015219 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.027880 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.007252 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.017427 | | 4 1 1 1 | 6 26 2 3 | 12 80 | (-) 9888 | 0.008631 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.007140 | | 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | -0.007716 | | 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | 0.008667 | | 3 1 2 1 | 15 15 1 2 | 33 42 | (-) 8085 | -0.006922 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.020758 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | -0.006429 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.022664 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.006719 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010319 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.014180 | | 3 1 2 1 | 9 18 1 2 | 27 45 | (-) 8223 | 0.008631 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.007838 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.009512 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.027093 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.026647 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.028495 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.025766 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.010200 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.007281 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.012533 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.008094 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.011130 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.020758 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | -0.006429 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.007838 | | 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.007716 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.009512 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.027093 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.026647 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.028495 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.025766 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.010200 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.007281 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.012533 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.008094 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.011130 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.012124 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.015219 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.007140 | | 2 1 3 1 | 11 23 1 3 | 44 77 | (+) 9776 | 0.006888 | | 2 1 3 1 | 11 23 1 3 | 44 77 | (-) 9776 | -0.009771 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.015140 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.021137 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.009696 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.010416 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.006206 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.011729 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.008808 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.006675 | | 2 1 3 1 | 9 26 1 3 | 42 80 | (-) 9918 | 0.008499 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010319 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.012124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.197623 Printed all double excitations greater than 0.006149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1114 % Double Excitation Contribution (+/-): 0.6883 % / 4.2003 % ||T1||/||T2|| : 4.4109 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 | 34 | | -0.661637 | | 3 2 | 1 1 | 19 | | 0.661637 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.131002 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.050255 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.050255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.195050 Printed all double excitations greater than 0.044220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5583 % Double Excitation Contribution (+/-): 1.5787 % / 69.8631 % ||T1||/||T2|| : 0.6323 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 | 34 | | -0.363216 | | 3 2 | 1 1 | 19 | | 0.363216 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.723159 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.271757 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.271757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.106880 Printed all double excitations greater than 0.169046 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4654941343448513 Iter. 1: Coupled cluster CC3 energy : -124.4795512489634035 Iter. 2: Coupled cluster CC3 energy : -124.4788122369400867 Iter. 3: Coupled cluster CC3 energy : -124.4795618939705832 Iter. 4: Coupled cluster CC3 energy : -124.4798521378743033 Iter. 5: Coupled cluster CC3 energy : -124.4798261718199370 Iter. 6: Coupled cluster CC3 energy : -124.4798127195973763 Iter. 7: Coupled cluster CC3 energy : -124.4798167060822180 Iter. 8: Coupled cluster CC3 energy : -124.4798156378201810 Iter. 9: Coupled cluster CC3 energy : -124.4798156311797186 CC3 energy converged to within 0.10D-07 is -124.479815631180 Final 2-norm of the CC vector function: 4.20272199D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1214831647 Total RSTAR energy: -124.4654941343 Total CC3 energy: -124.4798156312 +--------------------------------------------+ ! 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: 13665 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= 0.400810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3335298539 9.0758089991 2 0.3450292232 9.3887227568 3 0.3868859949 10.5277034531 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.146285777310311 @@ 1 2 -124.134786407955303 @@ 1 3 -124.092929636265907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7522 % Double Excitation Contribution : 16.2478 % ||T1||/||T2|| : 2.2704 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 | 82 | | -0.616532 | | 3 3 | 1 1 | 97 | | 0.616532 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.097747 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.097747 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.135411 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.097214 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.135411 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.097214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9137 Printed all single excitations greater than 0.183032 Printed all double excitations greater than 0.080617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5509 % Double Excitation Contribution : 9.4491 % ||T1||/||T2|| : 3.0956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.736221 | | 2 2 | 1 1 | 82 | | 0.371635 | | 3 3 | 1 1 | 97 | | 0.371635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.066729 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.076546 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.076546 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.062015 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.107547 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.062015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9239 Printed all single excitations greater than 0.190316 Printed all double excitations greater than 0.061479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1909 % Double Excitation Contribution : 19.8091 % ||T1||/||T2|| : 2.0120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.382575 | | 1 1 | 2 3 | 56 | | 0.549197 | | 2 2 | 1 1 | 82 | | 0.386657 | | 3 3 | 1 1 | 97 | | 0.386657 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.115998 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.175041 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.162799 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.175041 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.162799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.179099 Printed all double excitations greater than 0.089015 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= 0.386886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333632 9.078602 2 0.345176 9.392707 3 0.386986 10.530417 Converged root to diff. -0.000100 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.092829933095786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7977 % Double Excitation Contribution : 16.2023 % ||T1||/||T2|| : 2.2742 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 | 82 | | -0.616709 | | 3 3 | 1 1 | 97 | | 0.616709 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.097414 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.097414 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.135284 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.097154 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.135284 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.097154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9138 Printed all single excitations greater than 0.183082 Printed all double excitations greater than 0.080504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5949 % Double Excitation Contribution : 9.4051 % ||T1||/||T2|| : 3.1036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.736498 | | 2 2 | 1 1 | 82 | | 0.371575 | | 3 3 | 1 1 | 97 | | 0.371575 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.066747 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.076315 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.076315 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.061704 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.106857 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.061704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.190363 Printed all double excitations greater than 0.061335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2329 % Double Excitation Contribution : 19.7671 % ||T1||/||T2|| : 2.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.381283 | | 1 1 | 2 3 | 56 | | 0.548952 | | 2 2 | 1 1 | 82 | | 0.387669 | | 3 3 | 1 1 | 97 | | 0.387669 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.115527 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.174853 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.162716 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.174853 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.162716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.179146 Printed all double excitations greater than 0.088920 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= 0.345176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333943 9.087057 2 0.345598 9.404212 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= 0.345598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333943 9.087043 2 0.345596 9.404142 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.134219748436522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9841 % Double Excitation Contribution : 16.0159 % ||T1||/||T2|| : 2.2899 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 | 82 | | -0.617478 | | 3 3 | 1 1 | 97 | | 0.617478 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.096520 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.096520 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.134170 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.096439 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.134170 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.096439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.183286 Printed all double excitations greater than 0.080040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7217 % Double Excitation Contribution : 9.2783 % ||T1||/||T2|| : 3.1270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.737094 | | 2 2 | 1 1 | 82 | | 0.371520 | | 3 3 | 1 1 | 97 | | 0.371520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.066813 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.075583 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.075583 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.104951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9199 Printed all single excitations greater than 0.190496 Printed all double excitations greater than 0.060921 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334020 9.089148 Converged root to diff. -0.000077 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.145795562792401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0157 % Double Excitation Contribution : 15.9843 % ||T1||/||T2|| : 2.2926 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 | 82 | | -0.617602 | | 3 3 | 1 1 | 97 | | 0.617602 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.096269 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.096269 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.134099 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.096402 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.134099 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.096402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9143 Printed all single excitations greater than 0.183320 Printed all double excitations greater than 0.079961 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.340800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3025667316 8.2332595839 2 0.3225504005 8.7770428745 3 0.3325105426 9.0480721287 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.177248899537275 @@ 1 2 -124.157265230700347 @@ 1 3 -124.147305088573376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6431 % Double Excitation Contribution (+/-): 0.2950 % / 1.0619 % ||T1||/||T2|| : 8.5263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.893958 | | 1 1 | 3 3 | 57 | | -0.405760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.026959 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.030438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0373 % Double Excitation Contribution (+/-): 1.8766 % / 2.0861 % ||T1||/||T2|| : 4.9229 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 | 82 | | 0.656277 | | 3 3 | 1 1 | 97 | | 0.656277 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.039835 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.039835 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.077905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7762 % Double Excitation Contribution (+/-): 1.0929 % / 3.1309 % ||T1||/||T2|| : 4.7619 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 | 82 | | -0.659914 | | 3 3 | 1 1 | 97 | | 0.659914 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.087991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.195731 Printed all double excitations greater than 0.041104 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= 0.332511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302594 8.234007 2 0.322576 8.777734 3 0.332543 9.048964 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.147272306490052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6431 % Double Excitation Contribution (+/-): 0.2950 % / 1.0619 % ||T1||/||T2|| : 8.5264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.893955 | | 1 1 | 3 3 | 57 | | -0.405757 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.026959 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.030438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0463 % Double Excitation Contribution (+/-): 1.8704 % / 2.0833 % ||T1||/||T2|| : 4.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.656308 | | 3 3 | 1 1 | 97 | | 0.656308 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.039791 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.039791 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.077684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.196006 Printed all double excitations greater than 0.039768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7859 % Double Excitation Contribution (+/-): 1.0906 % / 3.1235 % ||T1||/||T2|| : 4.7676 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 | 82 | | -0.659956 | | 3 3 | 1 1 | 97 | | 0.659956 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.087768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.195741 Printed all double excitations greater than 0.041057 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= 0.322576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302654 8.235627 2 0.322608 8.778620 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.157207266336385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6453 % Double Excitation Contribution (+/-): 0.2945 % / 1.0602 % ||T1||/||T2|| : 8.5332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.893940 | | 1 1 | 3 3 | 57 | | -0.405777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.026950 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.030430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0574 % Double Excitation Contribution (+/-): 1.8629 % / 2.0796 % ||T1||/||T2|| : 4.9360 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 | 82 | | 0.656349 | | 3 3 | 1 1 | 97 | | 0.656349 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.039729 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.039729 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.077421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.196018 Printed all double excitations greater than 0.039712 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.302654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302761 8.238543 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.302761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302761 8.238534 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.177055062420962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6506 % Double Excitation Contribution (+/-): 0.2930 % / 1.0565 % ||T1||/||T2|| : 8.5501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.893896 | | 1 1 | 3 3 | 57 | | -0.405916 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.026940 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.030415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023233 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.462907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2235975673 6.0843993126 2 0.4321480244 11.7593459278 3 0.4544424238 12.3660073946 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.256218063863685 @@ 2 2 -124.047667606769679 @@ 2 3 -124.025373207406972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3548 % Double Excitation Contribution : 6.6452 % ||T1||/||T2|| : 3.7481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.923085 | | 2 1 | 2 3 | 32 | | 0.226131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.052899 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095582 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.104040 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066002 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.066002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.193241 Printed all double excitations greater than 0.051557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9053 % Double Excitation Contribution : 23.0947 % ||T1||/||T2|| : 1.8248 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 | 16 | | 0.648434 | | 2 1 | 2 2 | 17 | | 0.192315 | | 2 1 | 1 3 | 31 | | 0.201513 | | 2 1 | 2 3 | 32 | | -0.501680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.114988 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.152378 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.251319 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.151712 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.119595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.175391 Printed all double excitations greater than 0.096114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6797 % Double Excitation Contribution : 15.3203 % ||T1||/||T2|| : 2.3510 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 | 46 | | 0.302826 | | 2 1 | 1 2 | 16 | | 0.435104 | | 2 1 | 2 3 | 32 | | 0.712305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.223460 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.120406 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.102485 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.081990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.184043 Printed all double excitations greater than 0.078282 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= 0.454442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223624 6.085125 2 0.432264 11.762506 3 0.454486 12.367195 Converged root to diff. -0.000044 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.025329575773199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3587 % Double Excitation Contribution : 6.6413 % ||T1||/||T2|| : 3.7493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.923090 | | 2 1 | 2 3 | 32 | | 0.226165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.052822 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095569 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.104035 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065995 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.193245 Printed all double excitations greater than 0.051541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0013 % Double Excitation Contribution : 22.9987 % ||T1||/||T2|| : 1.8298 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 | 16 | | 0.648279 | | 2 1 | 2 2 | 17 | | 0.192278 | | 2 1 | 1 3 | 31 | | 0.202044 | | 2 1 | 2 3 | 32 | | -0.502673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.114929 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.152679 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.250374 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.151001 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.119200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.175501 Printed all double excitations greater than 0.095914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6955 % Double Excitation Contribution : 15.3045 % ||T1||/||T2|| : 2.3525 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 | 46 | | 0.303194 | | 2 1 | 1 2 | 16 | | 0.436377 | | 2 1 | 2 3 | 32 | | 0.711518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.223061 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.120380 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.102444 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.081937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.184060 Printed all double excitations greater than 0.078242 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= 0.432264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223692 6.086963 2 0.432554 11.770392 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= 0.432554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223691 6.086942 2 0.432550 11.770298 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.047265133221899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3708 % Double Excitation Contribution : 6.6292 % ||T1||/||T2|| : 3.7530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.923115 | | 2 1 | 2 3 | 32 | | 0.226283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.052600 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095503 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103999 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065977 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.193257 Printed all double excitations greater than 0.051494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2511 % Double Excitation Contribution : 22.7489 % ||T1||/||T2|| : 1.8428 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 | 16 | | 0.647772 | | 2 1 | 2 2 | 17 | | 0.192207 | | 2 1 | 1 3 | 31 | | 0.203292 | | 2 1 | 2 3 | 32 | | -0.505206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.115226 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.153365 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.247871 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.149177 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.117778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.175785 Printed all double excitations greater than 0.095392 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224267 6.102602 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224265 6.102569 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.255550342644156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4695 % Double Excitation Contribution : 6.5305 % ||T1||/||T2|| : 3.7832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.923316 | | 2 1 | 2 3 | 32 | | 0.227263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094984 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103692 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065823 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193359 Printed all double excitations greater than 0.051110 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.450099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1232147780 3.3528446650 2 0.4101667738 11.1612056712 3 0.4392455345 11.9524790017 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.356600853159662 @@ 2 2 -124.069648857410030 @@ 2 3 -124.040570096684377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2909 % Double Excitation Contribution (+/-): 0.1075 % / 0.6016 % ||T1||/||T2|| : 11.8331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.930088 | | 2 1 | 2 3 | 32 | | 0.346956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026025 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026674 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.016916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.016842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4023 % Double Excitation Contribution (+/-): 2.1348 % / 6.4629 % ||T1||/||T2|| : 3.2605 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 | 16 | | 0.884525 | | 2 1 | 2 2 | 17 | | 0.293864 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.103189 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.122634 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.117909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.191209 Printed all double excitations greater than 0.058644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4636 % Double Excitation Contribution (+/-): 2.3877 % / 6.1488 % ||T1||/||T2|| : 3.2733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.290526 | | 2 1 | 2 3 | 32 | | 0.902615 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.128142 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.136230 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.061007 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.147611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.191273 Printed all double excitations greater than 0.058434 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= 0.439246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123228 3.353203 2 0.410318 11.165333 3 0.439428 11.957457 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= 0.439428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123228 3.353199 2 0.410319 11.165343 3 0.439427 11.957421 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.040388474421576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2915 % Double Excitation Contribution (+/-): 0.1074 % / 0.6011 % ||T1||/||T2|| : 11.8379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.930077 | | 2 1 | 2 3 | 32 | | 0.346992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026020 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026675 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.016885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.016835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5497 % Double Excitation Contribution (+/-): 2.0907 % / 6.3596 % ||T1||/||T2|| : 3.2915 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 | 16 | | 0.884946 | | 2 1 | 2 2 | 17 | | 0.294019 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.101494 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.120972 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.116119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8423 % Double Excitation Contribution (+/-): 2.2681 % / 5.8896 % ||T1||/||T2|| : 3.3553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.292336 | | 2 1 | 2 3 | 32 | | 0.904714 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.124591 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.133456 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.060148 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.143174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191669 Printed all double excitations greater than 0.057123 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= 0.410319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123274 3.354462 2 0.410697 11.175636 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= 0.410697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123274 3.354456 2 0.410698 11.175664 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.069117532137952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2938 % Double Excitation Contribution (+/-): 0.1070 % / 0.5992 % ||T1||/||T2|| : 11.8576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.930051 | | 2 1 | 2 3 | 32 | | 0.347089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025993 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026659 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.016810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9142 % Double Excitation Contribution (+/-): 1.9819 % / 6.1039 % ||T1||/||T2|| : 3.3715 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 | 16 | | 0.885967 | | 2 1 | 2 2 | 17 | | 0.294391 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.097198 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.116717 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.111608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.191744 Printed all double excitations greater than 0.056871 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123638 3.364362 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123638 3.364357 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.356177780438529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3139 % Double Excitation Contribution (+/-): 0.1032 % / 0.5829 % ||T1||/||T2|| : 12.0310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.929787 | | 2 1 | 2 3 | 32 | | 0.348023 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025742 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016567 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.462907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2235975673 6.0843993126 2 0.4321480244 11.7593459278 3 0.4544424238 12.3660073946 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.256218063863685 @@ 3 2 -124.047667606769679 @@ 3 3 -124.025373207406986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3548 % Double Excitation Contribution : 6.6452 % ||T1||/||T2|| : 3.7481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.923085 | | 3 1 | 2 3 | 32 | | 0.226131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095582 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.104040 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.066002 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.052899 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.066002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.193241 Printed all double excitations greater than 0.051557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9053 % Double Excitation Contribution : 23.0947 % ||T1||/||T2|| : 1.8248 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 | 16 | | 0.648434 | | 3 1 | 2 2 | 17 | | 0.192315 | | 3 1 | 1 3 | 31 | | 0.201513 | | 3 1 | 2 3 | 32 | | -0.501680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.114988 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.152378 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.151712 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.251319 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.119595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.175391 Printed all double excitations greater than 0.096114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6797 % Double Excitation Contribution : 15.3203 % ||T1||/||T2|| : 2.3510 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 | 52 | | 0.302826 | | 3 1 | 1 2 | 16 | | 0.435104 | | 3 1 | 2 3 | 32 | | 0.712305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.223460 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.120406 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.102485 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.081990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.184043 Printed all double excitations greater than 0.078282 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= 0.454442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223624 6.085125 2 0.432264 11.762506 3 0.454486 12.367195 Converged root to diff. -0.000044 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.025329575773213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3587 % Double Excitation Contribution : 6.6413 % ||T1||/||T2|| : 3.7493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.923090 | | 3 1 | 2 3 | 32 | | 0.226165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095569 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.104035 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065995 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.052822 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.193245 Printed all double excitations greater than 0.051541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0013 % Double Excitation Contribution : 22.9987 % ||T1||/||T2|| : 1.8298 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 | 16 | | 0.648279 | | 3 1 | 2 2 | 17 | | 0.192278 | | 3 1 | 1 3 | 31 | | 0.202044 | | 3 1 | 2 3 | 32 | | -0.502673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.114929 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.152679 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.151001 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.250374 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.119200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.175501 Printed all double excitations greater than 0.095914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6955 % Double Excitation Contribution : 15.3045 % ||T1||/||T2|| : 2.3525 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 | 52 | | 0.303194 | | 3 1 | 1 2 | 16 | | 0.436377 | | 3 1 | 2 3 | 32 | | 0.711518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.223061 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.120380 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.102444 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.081937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.184060 Printed all double excitations greater than 0.078242 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= 0.432264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223692 6.086963 2 0.432554 11.770392 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= 0.432554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223691 6.086942 2 0.432550 11.770298 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.047265133221899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3708 % Double Excitation Contribution : 6.6292 % ||T1||/||T2|| : 3.7530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.923115 | | 3 1 | 2 3 | 32 | | 0.226283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095503 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103999 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065977 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.052600 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.193257 Printed all double excitations greater than 0.051494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2511 % Double Excitation Contribution : 22.7489 % ||T1||/||T2|| : 1.8428 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 | 16 | | 0.647772 | | 3 1 | 2 2 | 17 | | 0.192207 | | 3 1 | 1 3 | 31 | | 0.203292 | | 3 1 | 2 3 | 32 | | -0.505206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.115226 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.153365 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.149177 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.247871 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.117778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.175785 Printed all double excitations greater than 0.095392 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224267 6.102602 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224265 6.102569 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.255550342644156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4695 % Double Excitation Contribution : 6.5305 % ||T1||/||T2|| : 3.7832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.923316 | | 3 1 | 2 3 | 32 | | 0.227263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094984 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103692 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065823 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193359 Printed all double excitations greater than 0.051110 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.450099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1232147780 3.3528446650 2 0.4101667738 11.1612056712 3 0.4392455345 11.9524790017 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.356600853159662 @@ 3 2 -124.069648857410030 @@ 3 3 -124.040570096684391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2909 % Double Excitation Contribution (+/-): 0.1075 % / 0.6016 % ||T1||/||T2|| : 11.8331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.930088 | | 3 1 | 2 3 | 32 | | 0.346956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026025 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026674 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.016916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.016842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4023 % Double Excitation Contribution (+/-): 2.1348 % / 6.4629 % ||T1||/||T2|| : 3.2605 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 | 16 | | 0.884525 | | 3 1 | 2 2 | 17 | | 0.293864 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.122634 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.103189 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.117909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.191209 Printed all double excitations greater than 0.058644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4636 % Double Excitation Contribution (+/-): 2.3877 % / 6.1488 % ||T1||/||T2|| : 3.2733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.290526 | | 3 1 | 2 3 | 32 | | 0.902615 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.136230 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.061007 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.128142 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.147611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.191273 Printed all double excitations greater than 0.058434 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= 0.439246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123228 3.353203 2 0.410318 11.165333 3 0.439428 11.957457 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= 0.439428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123228 3.353199 2 0.410319 11.165343 3 0.439427 11.957421 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.040388474421590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2915 % Double Excitation Contribution (+/-): 0.1074 % / 0.6011 % ||T1||/||T2|| : 11.8379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.930077 | | 3 1 | 2 3 | 32 | | 0.346992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026020 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026675 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.016885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.016835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5497 % Double Excitation Contribution (+/-): 2.0907 % / 6.3596 % ||T1||/||T2|| : 3.2915 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 | 16 | | 0.884946 | | 3 1 | 2 2 | 17 | | 0.294019 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.120972 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.101494 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.116119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8423 % Double Excitation Contribution (+/-): 2.2681 % / 5.8896 % ||T1||/||T2|| : 3.3553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.292336 | | 3 1 | 2 3 | 32 | | 0.904714 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.133456 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.060148 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.124591 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.143174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.191669 Printed all double excitations greater than 0.057123 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= 0.410319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123274 3.354462 2 0.410697 11.175636 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= 0.410697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123274 3.354456 2 0.410698 11.175664 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.069117532137952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2938 % Double Excitation Contribution (+/-): 0.1070 % / 0.5992 % ||T1||/||T2|| : 11.8576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.930051 | | 3 1 | 2 3 | 32 | | 0.347089 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025993 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026659 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.016810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9142 % Double Excitation Contribution (+/-): 1.9819 % / 6.1039 % ||T1||/||T2|| : 3.3715 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 | 16 | | 0.885967 | | 3 1 | 2 2 | 17 | | 0.294391 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.116717 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.097198 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.111608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.191744 Printed all double excitations greater than 0.056871 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123638 3.364362 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123638 3.364357 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.356177780438529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3139 % Double Excitation Contribution (+/-): 0.1032 % / 0.5829 % ||T1||/||T2|| : 12.0310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.929787 | | 3 1 | 2 3 | 32 | | 0.348023 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025742 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016567 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.425406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3333367543 9.0705544914 2 0.3396664123 9.2427932495 3 0.3906494946 10.6301134888 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.146478876921307 @@ 4 2 -124.140149218836328 @@ 4 3 -124.089166136585746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1271 % Double Excitation Contribution : 20.8729 % ||T1||/||T2|| : 1.9470 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 | 34 | | 0.599208 | | 3 2 | 1 1 | 19 | | 0.599208 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.264548 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.094920 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.094920 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.099187 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.092062 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.099187 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.092062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9180 Printed all single excitations greater than 0.177907 Printed all double excitations greater than 0.091374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4615 % Double Excitation Contribution : 12.5385 % ||T1||/||T2|| : 2.6411 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 | 34 | | 0.631929 | | 3 2 | 1 1 | 19 | | -0.631929 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.094975 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.094975 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.094975 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.094975 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.076356 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.076356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.187042 Printed all double excitations greater than 0.070820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1320 % Double Excitation Contribution : 85.8680 % ||T1||/||T2|| : 0.4057 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 | 34 | | 0.199426 | | 3 2 | 1 1 | 19 | | 0.199426 | | 4 1 | 1 3 | 13 | | 0.227382 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.812659 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.280077 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.280077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.075185 Printed all double excitations greater than 0.185330 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= 0.390649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333609 9.077965 2 0.339896 9.249044 3 0.391179 10.644522 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= 0.391179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333606 9.077877 2 0.339893 9.248969 3 0.391171 10.644306 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.088644578634970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3274 % Double Excitation Contribution : 20.6726 % ||T1||/||T2|| : 1.9589 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 | 34 | | 0.600031 | | 3 2 | 1 1 | 19 | | 0.600031 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.263070 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.094456 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.094456 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.098438 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.091316 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.098438 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.091316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9182 Printed all single excitations greater than 0.178132 Printed all double excitations greater than 0.090934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5939 % Double Excitation Contribution : 12.4061 % ||T1||/||T2|| : 2.6572 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 | 34 | | 0.632459 | | 3 2 | 1 1 | 19 | | -0.632459 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.094086 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.094086 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.094086 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.094086 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.075850 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.075850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.187183 Printed all double excitations greater than 0.070445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1179 % Double Excitation Contribution : 85.8821 % ||T1||/||T2|| : 0.4054 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 | 34 | | 0.198934 | | 3 2 | 1 1 | 19 | | 0.198934 | | 4 1 | 1 3 | 13 | | 0.228083 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.812893 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.280346 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.280346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.075148 Printed all double excitations greater than 0.185345 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= 0.339893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333981 9.088086 2 0.340215 9.257714 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= 0.340215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333979 9.088038 2 0.340213 9.257673 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.139602415841409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6057 % Double Excitation Contribution : 20.3943 % ||T1||/||T2|| : 1.9757 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 | 34 | | 0.601176 | | 3 2 | 1 1 | 19 | | 0.601176 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.260990 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.093807 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.093807 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.097407 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.097407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9097 Printed all single excitations greater than 0.178444 Printed all double excitations greater than 0.090320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7766 % Double Excitation Contribution : 12.2234 % ||T1||/||T2|| : 2.6797 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 | 34 | | 0.633184 | | 3 2 | 1 1 | 19 | | -0.633184 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.092863 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.092863 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.092863 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.092863 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.075125 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.075125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.187378 Printed all double excitations greater than 0.069924 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334023 9.089229 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.145792586614292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6271 % Double Excitation Contribution : 20.3729 % ||T1||/||T2|| : 1.9770 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 | 34 | | 0.601261 | | 3 2 | 1 1 | 19 | | 0.601261 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.260923 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.093789 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.093789 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.097284 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.097284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9097 Printed all single excitations greater than 0.178468 Printed all double excitations greater than 0.090273 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.408972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3301526834 8.9839115162 2 0.3321727952 9.0388815546 3 0.3667825483 9.9806608426 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.149662947770736 @@ 4 2 -124.147642835967062 @@ 4 3 -124.113033082905005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3146 % Double Excitation Contribution (+/-): 1.3932 % / 10.2923 % ||T1||/||T2|| : 2.7491 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 | 34 | | -0.635121 | | 3 2 | 1 1 | 19 | | 0.635121 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.232286 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.087120 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.087120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.187952 Printed all double excitations greater than 0.068368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6869 % Double Excitation Contribution (+/-): 1.1119 % / 3.2012 % ||T1||/||T2|| : 4.7101 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 | 34 | | 0.659520 | | 3 2 | 1 1 | 19 | | 0.659520 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.047770 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.042089 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.047770 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.042089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.9430 % Double Excitation Contribution (+/-): 2.5003 % / 44.5567 % ||T1||/||T2|| : 1.0607 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 | 34 | | -0.491690 | | 3 2 | 1 1 | 19 | | 0.491690 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.560135 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.206518 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.206518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.145524 Printed all double excitations greater than 0.137196 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= 0.366783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330530 8.994171 2 0.332372 9.044312 3 0.367538 10.001208 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= 0.367538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330531 8.994205 2 0.332378 9.044468 3 0.367527 10.000910 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.112288927225251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5860 % Double Excitation Contribution (+/-): 1.3697 % / 10.0443 % ||T1||/||T2|| : 2.7859 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 | 34 | | -0.636147 | | 3 2 | 1 1 | 19 | | 0.636147 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.228747 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.085849 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.085849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.188240 Printed all double excitations greater than 0.067569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7421 % Double Excitation Contribution (+/-): 1.1000 % / 3.1579 % ||T1||/||T2|| : 4.7419 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 | 34 | | 0.659756 | | 3 2 | 1 1 | 19 | | 0.659756 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.047176 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.041475 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.047176 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.041475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.195696 Printed all double excitations greater than 0.041269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.4027 % Double Excitation Contribution (+/-): 2.4869 % / 45.1104 % ||T1||/||T2|| : 1.0493 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 | 34 | | -0.489241 | | 3 2 | 1 1 | 19 | | 0.489241 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.564417 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.208226 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.208226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.144779 Printed all double excitations greater than 0.137982 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= 0.332378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330818 9.002009 2 0.332542 9.048923 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= 0.332542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330819 9.002036 2 0.332543 9.048956 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.147272594801564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8033 % Double Excitation Contribution (+/-): 1.3520 % / 9.8447 % ||T1||/||T2|| : 2.8162 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 | 34 | | -0.636968 | | 3 2 | 1 1 | 19 | | 0.636968 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.225848 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.084808 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.084808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.188471 Printed all double excitations greater than 0.066923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7860 % Double Excitation Contribution (+/-): 1.0904 % / 3.1236 % ||T1||/||T2|| : 4.7677 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 | 34 | | 0.659953 | | 3 2 | 1 1 | 19 | | 0.659953 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.046730 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.046730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.195741 Printed all double excitations greater than 0.041056 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330808 9.001753 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.149007287142368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8033 % Double Excitation Contribution (+/-): 1.3520 % / 9.8447 % ||T1||/||T2|| : 2.8162 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 | 34 | | -0.636968 | | 3 2 | 1 1 | 19 | | 0.636968 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.225848 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.084808 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.084808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.188471 Printed all double excitations greater than 0.066923 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1214831647 Total MP2 energy: -124.4534785459 Total CC2 energy: -124.4614623897 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3308222 | 9.00213 | 72607.073 | 92.95 | | ^1A1 | 2 | 0.3380681 | 9.19930 | 74197.370 | 92.54 | | ^1A1 | 3 | 0.3811244 | 10.37092 | 83647.129 | 94.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3012129 | 8.19642 | 66108.599 | 99.26 | | ^3A1 | 2 | 0.3158176 | 8.59383 | 69313.948 | 97.58 | | ^3A1 | 3 | 0.3245946 | 8.83267 | 71240.271 | 97.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2243265 | 6.10424 | 49233.982 | 96.68 | | ^1B1 | 2 | 0.4461318 | 12.13986 | 97914.611 | 93.67 | | ^1B1 | 3 | 0.4582744 | 12.47028 | 100579.595 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1148126 | 3.12421 | 25198.454 | 99.65 | | ^3B1 | 2 | 0.4128659 | 11.23465 | 90613.601 | 97.75 | | ^3B1 | 3 | 0.4444557 | 12.09425 | 97546.743 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2243265 | 6.10424 | 49233.982 | 96.68 | | ^1B2 | 2 | 0.4461318 | 12.13986 | 97914.611 | 93.67 | | ^1B2 | 3 | 0.4582744 | 12.47028 | 100579.595 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1148126 | 3.12421 | 25198.454 | 99.65 | | ^3B2 | 2 | 0.4128659 | 11.23465 | 90613.601 | 97.75 | | ^3B2 | 3 | 0.4444557 | 12.09425 | 97546.743 | 99.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3308228 | 9.00215 | 72607.203 | 91.39 | | ^1A2 | 2 | 0.3317737 | 9.02802 | 72815.899 | 92.01 | | ^1A2 | 3 | 0.6028611 | 16.40468 | 132312.707 | 91.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3245931 | 8.83263 | 71239.944 | 97.32 | | ^3A2 | 2 | 0.3312018 | 9.01246 | 72690.399 | 97.07 | | ^3A2 | 3 | 0.6037486 | 16.42884 | 132507.499 | 96.74 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1306402222 2 ^1A1 -124.1233942934 3 ^1A1 -124.0803380217 1 ^3A1 -124.1602494469 2 ^3A1 -124.1456448034 3 ^3A1 -124.1368678297 1 ^1B1 -124.2371358612 2 ^1B1 -124.0153305930 3 ^1B1 -124.0031880323 1 ^3B1 -124.3466497849 2 ^3B1 -124.0485964403 3 ^3B1 -124.0170067215 1 ^1B2 -124.2371358612 2 ^1B2 -124.0153305930 3 ^1B2 -124.0031880323 1 ^3B2 -124.3466497849 2 ^3B2 -124.0485964403 3 ^3B2 -124.0170067215 1 ^1A2 -124.1306396262 2 ^1A2 -124.1296887372 3 ^1A2 -123.8586013342 1 ^3A2 -124.1368693186 2 ^3A2 -124.1302605606 3 ^3A2 -123.8577137931 Total SCF energy: -124.1214831647 Total RSTAR energy: -124.4614623897 Total CCSD energy: -124.4654941343 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3453756 | 9.39815 | 75801.185 | 89.84 | | ^1A1 | 2 | 0.3581243 | 9.74506 | 78599.205 | 94.40 | | ^1A1 | 3 | 0.4008103 | 10.90660 | 87967.688 | 86.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3088083 | 8.40310 | 67775.581 | 99.02 | | ^3A1 | 2 | 0.3288225 | 8.94772 | 72168.207 | 97.76 | | ^3A1 | 3 | 0.3407999 | 9.27364 | 74796.940 | 97.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2259498 | 6.14841 | 49590.238 | 94.37 | | ^1B1 | 2 | 0.4482894 | 12.19858 | 98388.149 | 89.01 | | ^1B1 | 3 | 0.4629067 | 12.59633 | 101596.285 | 89.97 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1224462 | 3.33193 | 26873.830 | 99.46 | | ^3B1 | 2 | 0.4224274 | 11.49483 | 92712.087 | 97.61 | | ^3B1 | 3 | 0.4500991 | 12.24782 | 98785.342 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2259498 | 6.14841 | 49590.238 | 94.37 | | ^1B2 | 2 | 0.4482894 | 12.19858 | 98388.149 | 89.01 | | ^1B2 | 3 | 0.4629067 | 12.59633 | 101596.285 | 89.97 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1224462 | 3.33193 | 26873.830 | 99.46 | | ^3B2 | 2 | 0.4224274 | 11.49483 | 92712.087 | 97.61 | | ^3B2 | 3 | 0.4500991 | 12.24782 | 98785.342 | 98.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3453762 | 9.39816 | 75801.304 | 87.20 | | ^1A2 | 2 | 0.3505974 | 9.54024 | 76947.244 | 93.03 | | ^1A2 | 3 | 0.4254061 | 11.57589 | 93365.836 | 13.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3407996 | 9.27363 | 74796.874 | 97.64 | | ^3A2 | 2 | 0.3434323 | 9.34527 | 75374.679 | 95.11 | | ^3A2 | 3 | 0.4089720 | 11.12869 | 89758.980 | 28.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1201185212 2 ^1A1 -124.1073698018 3 ^1A1 -124.0646838528 1 ^3A1 -124.1566858634 2 ^3A1 -124.1366715856 3 ^3A1 -124.1246941952 1 ^1B1 -124.2395443806 2 ^1B1 -124.0172047372 3 ^1B1 -124.0025873939 1 ^3B1 -124.3430479521 2 ^3B1 -124.0430667809 3 ^3B1 -124.0153949952 1 ^1B2 -124.2395443806 2 ^1B2 -124.0172047372 3 ^1B2 -124.0025873939 1 ^3B2 -124.3430479521 2 ^3B2 -124.0430667809 3 ^3B2 -124.0153949952 1 ^1A2 -124.1201179754 2 ^1A2 -124.1148966900 3 ^1A2 -124.0400880808 1 ^3A2 -124.1246944957 2 ^3A2 -124.1220618241 3 ^3A2 -124.0565221275 Total SCF energy: -124.1214831647 Total RSTAR energy: -124.4654941343 Total CC3 energy: -124.4798156312 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3340201 | 9.08915 | 73308.931 | 84.02 | | ^1A1 | 2 | 0.3455959 | 9.40414 | 75849.528 | 90.72 | | ^1A1 | 3 | 0.3869857 | 10.53042 | 84933.543 | 80.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3027606 | 8.23853 | 66448.264 | 98.65 | | ^3A1 | 2 | 0.3226084 | 8.77862 | 70804.351 | 96.06 | | ^3A1 | 3 | 0.3325433 | 9.04896 | 72984.823 | 95.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2242653 | 6.10257 | 49220.541 | 93.47 | | ^1B1 | 2 | 0.4325505 | 11.77030 | 94933.860 | 77.25 | | ^1B1 | 3 | 0.4544861 | 12.36719 | 99748.159 | 84.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1236379 | 3.36436 | 27135.371 | 99.31 | | ^3B1 | 2 | 0.4106981 | 11.17566 | 90137.813 | 91.91 | | ^3B1 | 3 | 0.4394272 | 11.95742 | 96443.112 | 91.84 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2242653 | 6.10257 | 49220.541 | 93.47 | | ^1B2 | 2 | 0.4325505 | 11.77030 | 94933.860 | 77.25 | | ^1B2 | 3 | 0.4544861 | 12.36719 | 99748.159 | 84.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1236379 | 3.36436 | 27135.371 | 99.31 | | ^3B2 | 2 | 0.4106981 | 11.17566 | 90137.813 | 91.91 | | ^3B2 | 3 | 0.4394272 | 11.95742 | 96443.112 | 91.84 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3340230 | 9.08923 | 73309.584 | 79.63 | | ^1A2 | 2 | 0.3402132 | 9.25767 | 74668.169 | 87.78 | | ^1A2 | 3 | 0.3911711 | 10.64431 | 85852.122 | 14.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3308083 | 9.00175 | 72604.039 | 88.80 | | ^3A2 | 2 | 0.3325430 | 9.04896 | 72984.760 | 95.79 | | ^3A2 | 3 | 0.3675267 | 10.00091 | 80662.787 | 52.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1457955628 2 ^1A1 -124.1342197484 3 ^1A1 -124.0928299331 1 ^3A1 -124.1770550624 2 ^3A1 -124.1572072663 3 ^3A1 -124.1472723065 1 ^1B1 -124.2555503426 2 ^1B1 -124.0472651332 3 ^1B1 -124.0253295758 1 ^3B1 -124.3561777804 2 ^3B1 -124.0691175321 3 ^3B1 -124.0403884744 1 ^1B2 -124.2555503426 2 ^1B2 -124.0472651332 3 ^1B2 -124.0253295758 1 ^3B2 -124.3561777804 2 ^3B2 -124.0691175321 3 ^3B2 -124.0403884744 1 ^1A2 -124.1457925866 2 ^1A2 -124.1396024158 3 ^1A2 -124.0886445786 1 ^3A2 -124.1490072871 2 ^3A2 -124.1472725948 3 ^3A2 -124.1122889272 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 16294.332 1735.072 Date and time (Linux) : Wed Oct 9 16:53:46 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 31 minutes 36 seconds Total wall time used in DALTON: 28 minutes 55 seconds Date and time (Linux) : Wed Oct 9 16:53:46 2019 Host name : nazare020.cluster