************************************************************************ *************** 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) : Thu Jan 16 09:24:23 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/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 ---------------------------- 17 : 0.00000000 0.00000000 0.05882790 Isotope 1 1 : 0.00000000 0.00000000 -2.04117210 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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 ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0411720977 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0588279023 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.209724 0.000000 1.000000 0.000000 IC 1.209724 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 417763.88 MHz ( 13.935103 cm-1) @ Nuclear repulsion energy : 8.095238095238 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 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 -1.04109776 -2.64620638 -8.82679437 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 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: 9 3 3 1 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 -104.884441 -10.692136 -8.073468 -2.533706 -0.692173 -0.270325 -0.222224 -0.090080 -0.017594 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 09:24:23 2020 Host name : nazare094.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 18 @ 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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.957341318 1.55D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002888 @ MULPOP H 0.19; Cl -0.19; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.077417581 3.17D-01 -1.20D-01 5 2 2 0 Virial theorem: -V/T = 1.998489 @ MULPOP H 0.13; Cl -0.13; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.085000126 8.50D-02 -7.58D-03 5 2 2 0 Virial theorem: -V/T = 1.999509 @ MULPOP H 0.13; Cl -0.13; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.085771447 2.04D-02 -7.71D-04 5 2 2 0 Virial theorem: -V/T = 1.999263 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 5 -460.085840623 3.02D-03 -6.92D-05 5 2 2 0 Virial theorem: -V/T = 1.999279 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 6 -460.085842078 5.86D-04 -1.46D-06 5 2 2 0 Virial theorem: -V/T = 1.999281 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 7 -460.085842129 1.68D-04 -5.06D-08 5 2 2 0 Virial theorem: -V/T = 1.999282 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 8 -460.085842133 4.05D-05 -4.52D-09 5 2 2 0 Virial theorem: -V/T = 1.999282 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 9 -460.085842134 2.90D-06 -2.12D-10 5 2 2 0 Virial theorem: -V/T = 1.999282 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 10 -460.085842134 4.46D-07 -4.55D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.085842133678 4.46D-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 : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.83878851 -10.56894323 -8.03695426 -1.15398795 -0.65776533 0.14393218 0.31610815 0.38852712 0.58670124 0.65438809 0.96585806 1.43886075 1.61893272 1.67903732 2.22810463 2.23371968 2.33084492 2.38850494 3.40810854 3.70458257 4.15600959 4.54853171 5.12861326 5.38032417 7.07024846 2 B1 -8.03338192 -0.48029750 0.43115828 0.57045450 1.13407518 1.73117633 2.17633061 2.40367814 2.67657263 3.99847379 4.36162381 4.71405493 3 B2 -8.03338192 -0.48029750 0.43115828 0.57045450 1.13407518 1.73117633 2.17633061 2.40367814 2.67657263 3.99847379 4.36162381 4.71405493 4 A2 0.65438809 2.23371968 2.33084492 3.70458257 E(LUMO) : 0.14393218 au (symmetry 1) - E(HOMO) : -0.48029750 au (symmetry 3) ------------------------------------------ gap : 0.62422968 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.112 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.085842133678 @ Nuclear repulsion: 8.095238095238 @ Electronic energy: -468.181080228916 @ Final gradient norm: 0.000000445775 Date and time (Linux) : Thu Jan 16 09:24:23 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0014 -0.0024 0.5135 -0.6772 -0.3113 0.0188 2 H :s 0.0000 0.0017 0.0021 -0.1467 0.0776 0.0813 -1.7242 3 H :s 0.0000 0.0000 0.0007 -0.1840 0.2092 -2.3560 0.1725 4 H :pz 0.0000 0.0001 -0.0001 0.0163 -0.0141 0.0031 -0.0191 5 H :pz 0.0000 0.0006 0.0003 0.0149 -0.0141 -0.1978 -0.0444 6 H :dxx -0.0000 -0.0000 0.0001 0.0004 0.0022 -0.0166 0.0676 7 H :dyy -0.0000 -0.0000 0.0001 0.0004 0.0022 -0.0166 0.0676 8 H :dzz 0.0000 0.0002 -0.0000 0.0033 0.0001 -0.0392 0.0575 9 Cl :s 1.0000 0.0007 0.0001 -0.0025 0.0003 -0.0149 -0.0074 10 Cl :s -0.0002 -0.9949 0.0045 -0.0255 0.0092 -0.0861 -0.0386 11 Cl :s -0.0005 0.0098 -0.0023 0.8562 0.3587 0.1058 0.0227 12 Cl :s 0.0000 -0.0054 -0.0012 0.0078 -0.0115 -0.2163 -0.1436 13 Cl :s 0.0002 0.0033 0.0012 -0.0411 0.1852 2.5732 1.3529 14 Cl :pz -0.0000 0.0049 1.0064 0.0259 -0.0462 0.1135 0.2319 15 Cl :pz 0.0001 0.0037 0.0251 -0.0985 0.6730 0.1092 0.7279 16 Cl :pz -0.0000 -0.0004 -0.0086 -0.0222 0.0476 -0.2018 -0.3495 17 Cl :pz -0.0000 -0.0016 -0.0113 0.0237 -0.0634 -1.1760 -1.6112 18 Cl :dxx 0.0001 -0.0010 0.0004 -0.0026 0.0118 -0.0199 0.0199 19 Cl :dyy 0.0001 -0.0010 0.0004 -0.0026 0.0118 -0.0199 0.0199 20 Cl :dzz 0.0001 -0.0017 -0.0002 0.0178 -0.0310 -0.0248 -0.1015 21 Cl :dxx 0.0000 -0.0021 0.0000 0.0014 0.0017 -0.1986 -0.0789 22 Cl :dyy 0.0000 -0.0021 0.0000 0.0014 0.0017 -0.1986 -0.0789 23 Cl :dzz 0.0000 -0.0021 -0.0003 0.0110 -0.0308 -0.1094 -0.1615 24 Cl :fxxz -0.0000 -0.0003 -0.0021 0.0011 -0.0012 -0.0246 -0.0511 25 Cl :fyyz -0.0000 -0.0003 -0.0021 0.0011 -0.0012 -0.0246 -0.0511 26 Cl :fzzz -0.0000 -0.0001 -0.0017 -0.0032 0.0070 -0.0431 -0.0472 Orbital 8 9 10 11 12 13 14 1 H :s 0.0572 0.2098 -0.0000 0.9024 0.8483 4.3764 -2.3661 2 H :s 0.0162 -0.9789 -0.0000 -2.9712 3.2816 -1.2657 5.9097 3 H :s 0.8092 -3.0857 -0.0000 -0.1184 -0.7539 -0.2716 2.0123 4 H :pz 0.0079 -0.0678 -0.0000 -0.0687 0.0084 -0.0171 -0.0279 5 H :pz -0.1032 -0.9705 -0.0000 0.3719 1.9863 1.7678 2.5918 6 H :dxx -0.0074 0.0054 -0.0024 0.0857 0.0338 0.2599 -0.2014 7 H :dyy -0.0074 0.0054 0.0024 0.0857 0.0338 0.2599 -0.2014 8 H :dzz -0.0098 -0.0952 -0.0000 0.0769 0.1227 0.3031 -0.0423 9 Cl :s 0.0327 -0.0341 0.0000 -0.0067 0.0882 -0.1166 -0.1584 10 Cl :s 0.1328 -0.1864 0.0000 -0.0121 0.9228 -0.9303 -1.1845 11 Cl :s 0.4580 -0.6509 0.0000 0.0797 2.9134 -2.4916 -2.8568 12 Cl :s 1.3725 -1.2364 -0.0000 -0.4357 -2.7639 0.8502 0.7645 13 Cl :s -6.4687 8.3122 -0.0000 2.3779 5.3928 -3.2306 -3.6619 14 Cl :pz 0.5377 0.5407 -0.0000 0.0370 1.0529 1.7527 -1.2099 15 Cl :pz 2.2800 2.4330 -0.0000 0.0042 4.0872 6.2280 -3.4153 16 Cl :pz -0.7632 -0.8833 0.0000 -0.0743 -1.0621 -2.2688 2.4558 17 Cl :pz -1.1498 -3.4249 -0.0000 -1.0376 -1.1149 -1.6532 3.0537 18 Cl :dxx 0.2048 -0.1864 -0.0814 -0.1176 -0.4980 0.1096 0.1774 19 Cl :dyy 0.2048 -0.1864 0.0814 -0.1176 -0.4980 0.1096 0.1774 20 Cl :dzz 0.2363 -0.0993 -0.0000 0.0332 -0.4590 0.2242 -0.0010 21 Cl :dxx 0.9927 -1.0829 -0.4466 -0.6183 -1.7988 0.9331 0.7211 22 Cl :dyy 0.9927 -1.0829 0.4466 -0.6183 -1.7988 0.9331 0.7211 23 Cl :dzz 1.1092 -0.4827 -0.0000 0.3423 -3.0375 -0.3891 -0.0744 24 Cl :fxxz -0.0874 -0.1029 0.0047 -0.0141 -0.0080 -0.1259 0.3508 25 Cl :fyyz -0.0874 -0.1029 -0.0047 -0.0141 -0.0080 -0.1259 0.3508 26 Cl :fzzz -0.0904 -0.1801 -0.0000 -0.0309 0.0605 -0.1801 0.5095 Orbital 15 1 H :s -4.2333 2 H :s 12.0276 3 H :s 0.7120 4 H :pz -0.1469 5 H :pz 4.1944 6 H :dxx -0.2623 7 H :dyy -0.2623 8 H :dzz -0.3182 9 Cl :s -0.1620 10 Cl :s -1.0765 11 Cl :s -2.1890 12 Cl :s -1.6010 13 Cl :s 3.1965 14 Cl :pz 6.6304 15 Cl :pz 22.1247 16 Cl :pz -9.2134 17 Cl :pz -7.9810 18 Cl :dxx -0.0821 19 Cl :dyy -0.0821 20 Cl :dzz -0.3275 21 Cl :dxx -0.8830 22 Cl :dyy -0.8830 23 Cl :dzz -2.6311 24 Cl :fxxz -0.7430 25 Cl :fyyz -0.7430 26 Cl :fzzz -0.8293 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0086 -0.0058 0.0302 -0.0992 -0.0043 0.1572 2 H :px -0.0001 -0.0274 0.0462 -0.4648 1.5837 -0.1566 0.1072 3 H :dxz -0.0001 -0.0039 0.0058 0.0005 0.0665 -0.0088 0.1374 4 Cl :px 1.0058 0.0118 1.2752 0.1594 -0.2740 3.9157 0.0261 5 Cl :px 0.0188 -0.9325 5.0121 0.6368 -1.0492 12.3819 0.0501 6 Cl :px -0.0083 -0.0154 -1.7876 -0.2181 0.3557 -6.0384 -0.0518 7 Cl :px -0.0089 -0.0392 -3.3879 -0.1565 -0.0252 -5.4278 -0.0451 8 Cl :dxz -0.0006 0.0078 -0.0123 0.1635 0.1036 0.0068 -1.1027 9 Cl :dxz 0.0002 0.0111 0.0018 0.5976 1.0964 -0.1031 0.9365 10 Cl :fxxx -0.0015 -0.0009 -0.1993 -0.0236 0.0285 -0.7112 -0.0546 11 Cl :fxyy -0.0015 -0.0009 -0.1993 -0.0236 0.0285 -0.7112 -0.0546 12 Cl :fxzz -0.0013 -0.0054 -0.1997 -0.0175 -0.0045 -0.7334 0.1375 Orbital 8 9 10 11 12 1 H :px 0.0000 0.1457 -1.2264 -0.2012 0.4575 2 H :px 0.0000 -0.9945 0.9466 0.3980 0.8701 3 H :dxz 0.0000 -0.0655 0.3725 0.2809 1.4407 4 Cl :px 0.0000 0.4309 0.5125 -2.9595 0.3214 5 Cl :px 0.0000 1.3787 2.1578 -12.2064 1.4553 6 Cl :px -0.0000 -0.6429 -0.6908 3.7264 -0.4356 7 Cl :px -0.0000 -0.3178 -1.0653 4.8572 -0.7063 8 Cl :dxz -0.0000 0.5185 -0.0452 0.0411 0.4526 9 Cl :dxz 0.0000 -0.9076 0.2675 0.2088 0.7088 10 Cl :fxxx -0.2041 -0.2185 -0.2341 1.0488 -0.0992 11 Cl :fxyy 0.6124 -0.2185 -0.2341 1.0488 -0.0992 12 Cl :fxzz -0.0000 0.6272 -0.1090 0.9351 -0.8523 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0086 -0.0058 0.0302 -0.0992 -0.0043 0.1572 2 H :py -0.0001 -0.0274 0.0462 -0.4648 1.5837 -0.1566 0.1072 3 H :dyz -0.0001 -0.0039 0.0058 0.0005 0.0665 -0.0088 0.1374 4 Cl :py 1.0058 0.0118 1.2752 0.1594 -0.2740 3.9157 0.0261 5 Cl :py 0.0188 -0.9325 5.0121 0.6368 -1.0492 12.3819 0.0501 6 Cl :py -0.0083 -0.0154 -1.7876 -0.2181 0.3557 -6.0384 -0.0518 7 Cl :py -0.0089 -0.0392 -3.3879 -0.1565 -0.0252 -5.4278 -0.0451 8 Cl :dyz -0.0006 0.0078 -0.0123 0.1635 0.1036 0.0068 -1.1027 9 Cl :dyz 0.0002 0.0111 0.0018 0.5976 1.0964 -0.1031 0.9365 10 Cl :fxxy -0.0015 -0.0009 -0.1993 -0.0236 0.0285 -0.7112 -0.0546 11 Cl :fyyy -0.0015 -0.0009 -0.1993 -0.0236 0.0285 -0.7112 -0.0546 12 Cl :fyzz -0.0013 -0.0054 -0.1997 -0.0175 -0.0045 -0.7334 0.1375 Orbital 8 9 10 11 12 1 H :py -0.0000 0.1457 -1.2264 -0.2012 0.4575 2 H :py -0.0000 -0.9945 0.9466 0.3980 0.8701 3 H :dyz -0.0000 -0.0655 0.3725 0.2809 1.4407 4 Cl :py 0.0000 0.4309 0.5125 -2.9595 0.3214 5 Cl :py 0.0000 1.3787 2.1578 -12.2064 1.4553 6 Cl :py -0.0000 -0.6429 -0.6908 3.7264 -0.4356 7 Cl :py -0.0000 -0.3178 -1.0653 4.8572 -0.7063 8 Cl :dyz 0.0000 0.5185 -0.0452 0.0411 0.4526 9 Cl :dyz -0.0000 -0.9076 0.2675 0.2088 0.7088 10 Cl :fxxy 0.6124 -0.2185 -0.2341 1.0488 -0.0992 11 Cl :fyyy -0.2041 -0.2185 -0.2341 1.0488 -0.0992 12 Cl :fyzz -0.0000 0.6272 -0.1090 0.9351 -0.8523 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0048 -0.0232 -0.1989 1.0524 2 Cl :dxy 0.1628 -1.2342 0.0733 0.0098 3 Cl :dxy 0.8932 0.8726 -0.0030 -0.2052 4 Cl :fxyz -0.0093 0.0513 0.9200 0.5075 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 09:24:23 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.3311952910197533 Iter. 1: Coupled cluster CC2 energy : -460.3311800612978573 Iter. 2: Coupled cluster CC2 energy : -460.3319727596999655 Iter. 3: Coupled cluster CC2 energy : -460.3320023570246349 Iter. 4: Coupled cluster CC2 energy : -460.3319810755743902 Iter. 5: Coupled cluster CC2 energy : -460.3319825300992534 Iter. 6: Coupled cluster CC2 energy : -460.3319828466289891 Iter. 7: Coupled cluster CC2 energy : -460.3319827225895438 Iter. 8: Coupled cluster CC2 energy : -460.3319827215742066 CC2 energy converged to within 0.10D-07 is -460.331982721574 Final 2-norm of the CC vector function: 7.12607250D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0858421337 Total MP2 energy: -460.3311952910 Total CC2 energy: -460.3319827216 +--------------------------------------------+ ! 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: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.116 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5234595348 14.2440585208 2 0.6136191944 16.6974276582 3 0.6444469634 17.5362939227 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.808523186738398 @@ 1 2 -459.718363527147119 @@ 1 3 -459.687535758221486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7868 % Double Excitation Contribution : 3.2132 % ||T1||/||T2|| : 5.4883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.953056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.040457 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.037995 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.056537 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.042635 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.048219 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.042635 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.048219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8932 % Double Excitation Contribution : 2.1068 % ||T1||/||T2|| : 6.8165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.698146 | | 3 3 | 1 2 | 136 | | 0.698146 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.042172 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.042172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1638 % Double Excitation Contribution : 2.8362 % ||T1||/||T2|| : 5.8531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.816152 | | 2 2 | 2 2 | 117 | | 0.337494 | | 3 3 | 2 2 | 137 | | 0.337494 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.041990 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.039601 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.039601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033682 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.116 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4671902142 12.7128924187 2 0.5645863061 15.3631748962 3 0.5795510069 15.7703851188 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.864792507340383 @@ 1 2 -459.767396415427470 @@ 1 3 -459.752431714645923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2424 % Double Excitation Contribution (+/-): 0.2085 % / 0.5491 % ||T1||/||T2|| : 11.4457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.862105 | | 1 1 | 2 5 | 86 | | 0.401049 | | 1 1 | 4 5 | 88 | | -0.243109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.018859 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.018291 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.018558 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.018291 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.018558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5269 % Double Excitation Contribution (+/-): 0.1900 % / 0.2831 % ||T1||/||T2|| : 14.5038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.686709 | | 3 3 | 1 2 | 136 | | 0.686709 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.024667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199526 Printed all double excitations greater than 0.013757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3716 % Double Excitation Contribution (+/-): 0.1752 % / 0.4533 % ||T1||/||T2|| : 12.5747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.333090 | | 1 1 | 2 5 | 86 | | -0.457828 | | 2 2 | 2 2 | 117 | | -0.553215 | | 3 3 | 2 2 | 137 | | -0.553215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.005429 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.008823 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.005567 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.005981 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.004407 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.006901 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.006617 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | -0.003921 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.005612 | | 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.003472 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004665 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.005423 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.003654 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.008782 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.006021 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.009741 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.004321 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.005671 | | 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | -0.003641 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004975 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004593 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.004049 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.007555 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.013571 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.003737 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.004063 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004579 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.009625 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.012660 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.006711 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004290 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.008972 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.005468 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.004039 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005264 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.007479 | | 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.003353 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.004057 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.004699 | | 2 1 2 1 | 2 3 2 5 | 117 87 | (-) 6873 | 0.003333 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.003374 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004162 | | 2 1 2 1 | 2 4 2 5 | 117 88 | (-) 6874 | 0.003189 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.003900 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | -0.003729 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.003821 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | 0.003995 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006125 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004975 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004593 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.004049 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.007555 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.013571 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.003737 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.004063 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004579 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.009625 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.012660 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.006711 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004290 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.008972 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.005468 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.004039 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005264 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.007479 | | 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.003353 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.004057 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.004699 | | 3 1 3 1 | 2 3 2 5 | 137 87 | (-) 9403 | 0.003333 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.003374 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004162 | | 3 1 3 1 | 2 4 2 5 | 137 88 | (-) 9404 | 0.003189 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.003900 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | -0.003729 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.003821 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | 0.003995 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006125 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | -0.007929 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | -0.005627 | | 3 2 3 2 | 5 1 2 2 | 140 116 | (+) 9846 | 0.003286 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | 0.005627 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | 0.004537 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.005685 | | 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003607 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.005685 | | 3 2 3 2 | 1 5 2 2 | 136 120 | (+) 9300 | 0.003286 | | 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003607 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | -0.007929 | | 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | -0.003279 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004429 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | -0.003210 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | -0.004451 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.003415 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.007272 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.011373 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.003720 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.003445 | | 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | -0.005971 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.003670 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004579 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.011373 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.003821 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.003720 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.005971 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.003394 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.003463 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.003394 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.003463 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | 0.007987 | | 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | -0.007987 | | 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | -0.003279 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004429 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | -0.003210 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | -0.004451 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.003415 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004579 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.011373 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.003821 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.003720 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.005971 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.007272 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.011373 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.003720 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.003445 | | 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | 0.005971 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.003670 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.003394 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.003463 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.003394 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.003463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.003171 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3504241563 9.5355263539 2 0.4762789666 12.9602099514 3 0.5718042935 15.5595863230 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.981558565259661 @@ 2 2 -459.855703754968829 @@ 2 3 -459.760178428085965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0621 % Double Excitation Contribution : 2.9379 % ||T1||/||T2|| : 5.7479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.949230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.059383 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.048452 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.034995 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.036881 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.038095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3761 % Double Excitation Contribution : 2.6239 % ||T1||/||T2|| : 6.0919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.204733 | | 1 2 | 2 2 | 73 | | 0.919847 | | 1 2 | 3 2 | 74 | | -0.242014 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.034650 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.051635 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.034570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.032397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1811 % Double Excitation Contribution : 2.8189 % ||T1||/||T2|| : 5.8715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.252675 | | 1 2 | 3 2 | 74 | | 0.946864 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.066747 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.046271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197161 Printed all double excitations greater than 0.033579 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3299302224 8.9778580434 2 0.4440838075 12.0841351078 3 0.5565754865 15.1451894040 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.002052499202762 @@ 2 2 -459.887898914054745 @@ 2 3 -459.775407235109071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1653 % Double Excitation Contribution (+/-): 0.2194 % / 0.6153 % ||T1||/||T2|| : 10.8996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.920496 | | 1 2 | 2 2 | 73 | | 0.304625 | | 1 2 | 4 2 | 75 | | -0.209513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.027782 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.019823 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.022179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2816 % Double Excitation Contribution (+/-): 0.1888 % / 0.5296 % ||T1||/||T2|| : 11.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.313519 | | 1 2 | 2 2 | 73 | | 0.879031 | | 1 2 | 3 2 | 74 | | -0.311392 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.017062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1978 % Double Excitation Contribution (+/-): 0.2087 % / 0.5935 % ||T1||/||T2|| : 11.1198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.312792 | | 1 2 | 3 2 | 74 | | 0.935902 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.023574 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.022722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017914 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3504241563 9.5355263539 2 0.4762789666 12.9602099514 3 0.5718042935 15.5595863230 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.981558565259661 @@ 3 2 -459.855703754968829 @@ 3 3 -459.760178428085965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0621 % Double Excitation Contribution : 2.9379 % ||T1||/||T2|| : 5.7479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.949230 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.034995 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.036881 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.038095 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.048452 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.059383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3761 % Double Excitation Contribution : 2.6239 % ||T1||/||T2|| : 6.0919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.204733 | | 1 3 | 2 2 | 81 | | 0.919847 | | 1 3 | 3 2 | 82 | | -0.242014 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.034570 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.051635 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.034650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.032397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1811 % Double Excitation Contribution : 2.8189 % ||T1||/||T2|| : 5.8715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.252675 | | 1 3 | 3 2 | 82 | | 0.946864 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.046271 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.066747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197161 Printed all double excitations greater than 0.033579 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3299302224 8.9778580434 2 0.4440838075 12.0841351078 3 0.5565754865 15.1451894040 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.002052499202762 @@ 3 2 -459.887898914054745 @@ 3 3 -459.775407235109071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1653 % Double Excitation Contribution (+/-): 0.2194 % / 0.6153 % ||T1||/||T2|| : 10.8996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.920496 | | 1 3 | 2 2 | 81 | | 0.304625 | | 1 3 | 4 2 | 83 | | -0.209513 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.022179 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.027782 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.019823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2816 % Double Excitation Contribution (+/-): 0.1888 % / 0.5296 % ||T1||/||T2|| : 11.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.313519 | | 1 3 | 2 2 | 81 | | 0.879031 | | 1 3 | 3 2 | 82 | | -0.311392 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.017062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1978 % Double Excitation Contribution (+/-): 0.2087 % / 0.5935 % ||T1||/||T2|| : 11.1198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.312792 | | 1 3 | 3 2 | 82 | | 0.935902 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.022722 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.023574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017914 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6136192704 16.6974297259 2 0.6164737544 16.7751041864 3 0.6516307892 17.7317757681 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.718363451160371 @@ 4 2 -459.715508967171729 @@ 4 3 -459.680351932370456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4785 % Double Excitation Contribution : 2.5215 % ||T1||/||T2|| : 6.2176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.696672 | | 3 2 | 1 2 | 31 | | 0.696660 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044958 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.039203 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044960 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.039205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197462 Printed all double excitations greater than 0.031759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6040 % Double Excitation Contribution : 2.3960 % ||T1||/||T2|| : 6.3824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.696804 | | 3 2 | 1 2 | 31 | | -0.696802 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036830 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036830 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036830 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197589 Printed all double excitations greater than 0.030958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8041 % Double Excitation Contribution : 2.1959 % ||T1||/||T2|| : 6.6739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.697166 | | 3 2 | 2 2 | 32 | | -0.697171 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.030246 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.030246 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.030245 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.030245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197792 Printed all double excitations greater than 0.029637 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5941120406 16.1666110002 2 0.6182003034 16.8220859743 3 0.6212871310 16.9060828273 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.737870680987214 @@ 4 2 -459.713782418184337 @@ 4 3 -459.710695590539501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3430 % Double Excitation Contribution (+/-): 0.1674 % / 0.4897 % ||T1||/||T2|| : 12.2966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.701277 | | 3 2 | 1 2 | 31 | | 0.701273 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016994 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2398 % Double Excitation Contribution (+/-): 0.1680 % / 0.5922 % ||T1||/||T2|| : 11.4255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.702594 | | 3 2 | 1 2 | 31 | | -0.702594 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021521 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4752 % Double Excitation Contribution (+/-): 0.1240 % / 0.4008 % ||T1||/||T2|| : 13.7679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.698740 | | 3 2 | 2 2 | 32 | | 0.698734 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004226 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004227 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005541 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005541 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | -0.005278 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.007608 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.005252 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.014026 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.003280 | | 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | 0.004350 | | 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.003378 | | 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | -0.004204 | | 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | 0.002982 | | 1 2 3 1 | 4 2 2 5 | 83 42 | (-) 4183 | 0.003445 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.003610 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.005642 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.007049 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.005252 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.014026 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.003610 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.005643 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.003280 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.007049 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | 0.005278 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.007608 | | 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | 0.004351 | | 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.003379 | | 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | 0.004204 | | 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | -0.002982 | | 3 1 1 2 | 2 20 5 2 | 42 91 | (-) 9042 | 0.003445 | | 1 1 3 2 | 4 5 2 1 | 83 55 | (-) 5483 | -0.004741 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003389 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004590 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003389 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.003501 | | 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | -0.004141 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.002990 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.003502 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.004268 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | -0.004141 | | 1 1 3 2 | 21 13 1 2 | 79 84 | (-) 8379 | 0.005534 | | 1 1 3 2 | 1 13 2 2 | 80 84 | (-) 8380 | -0.003064 | | 1 1 3 2 | 4 13 2 2 | 83 84 | (-) 8383 | -0.003540 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004590 | | 1 1 3 2 | 18 16 1 2 | 76 87 | (+) 8676 | -0.005042 | | 1 1 3 2 | 18 16 1 2 | 76 87 | (-) 8676 | 0.005534 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (+) 8776 | 0.003415 | | 1 1 3 2 | 18 17 1 2 | 76 88 | (-) 8776 | -0.003064 | | 1 1 3 2 | 15 20 1 2 | 73 91 | (+) 9073 | 0.004830 | | 1 1 3 2 | 18 20 1 2 | 76 91 | (-) 9076 | 0.003540 | | 1 1 3 2 | 19 20 1 2 | 77 91 | (+) 9077 | -0.003145 | | 1 1 3 2 | 18 20 2 2 | 97 91 | (-) 9097 | -0.004741 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.004427 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.006433 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.008283 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | -0.004463 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.004193 | | 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.003901 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005442 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005923 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005748 | | 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003370 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004104 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.003067 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.006697 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.004701 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.003226 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004748 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.003566 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | 0.004098 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.003218 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | 0.002913 | | 3 1 2 1 | 7 14 1 4 | 27 77 | (+) 14587 | 0.004159 | | 3 1 2 1 | 1 14 2 4 | 31 77 | (+) 14591 | -0.003153 | | 3 1 2 1 | 1 14 2 4 | 31 77 | (-) 14591 | -0.004430 | | 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.003324 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007321 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004466 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003242 | | 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.003731 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.005201 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.003994 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.003721 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | -0.005555 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.009462 | | 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.003772 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003284 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004136 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.003571 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.005693 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005179 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.007022 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003524 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.004430 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003797 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.006093 | | 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.003056 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.003067 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.003721 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | -0.005555 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.004427 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.006433 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.008283 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | -0.004462 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.003994 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.006697 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.004701 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.003226 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004748 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.003566 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.004098 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.003218 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | 0.002913 | | 2 2 3 2 | 7 10 1 2 | 47 125 | (+) 17487 | 0.004159 | | 2 2 3 2 | 1 10 2 2 | 51 125 | (+) 17491 | 0.003153 | | 2 2 3 2 | 1 10 2 2 | 51 125 | (-) 17491 | 0.004431 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.005201 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.004193 | | 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.003901 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005923 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.003571 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.005693 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005179 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.007022 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003524 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.004430 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003797 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.006093 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004104 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.009462 | | 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.003773 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003284 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004136 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.003324 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005442 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007321 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004466 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003243 | | 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.003056 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005748 | | 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003370 | | 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.003731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.002898 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3319827215742066 Iter. 1: Coupled cluster CCSD energy : -460.3451265297131272 Iter. 2: Coupled cluster CCSD energy : -460.3492271281040189 Iter. 3: Coupled cluster CCSD energy : -460.3491584522843709 Iter. 4: Coupled cluster CCSD energy : -460.3491585455817017 Iter. 5: Coupled cluster CCSD energy : -460.3491616036646974 Iter. 6: Coupled cluster CCSD energy : -460.3491614049644340 Iter. 7: Coupled cluster CCSD energy : -460.3491616001423949 Iter. 8: Coupled cluster CCSD energy : -460.3491615969388704 CCSD energy converged to within 0.10D-07 is -460.349161596939 Final 2-norm of the CC vector function: 1.71679686D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0858421337 Total RSTAR energy: -460.3319827216 Total CCSD energy: -460.3491615969 +--------------------------------------------+ ! 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: 22660 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 0.5191274412 14.1261762557 2 0.6084547405 16.5568957184 3 0.6372705969 17.3410150590 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.830034155766214 @@ 1 2 -459.740706856428346 @@ 1 3 -459.711890999999468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4297 % Double Excitation Contribution : 4.5703 % ||T1||/||T2|| : 4.5695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.944097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.044874 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.064227 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.045109 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.048170 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.045109 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.048170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.195376 Printed all double excitations greater than 0.042757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7529 % Double Excitation Contribution : 3.2471 % ||T1||/||T2|| : 5.4586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.693884 | | 3 3 | 1 2 | 136 | | 0.693884 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.052279 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.052279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4623 % Double Excitation Contribution : 4.5377 % ||T1||/||T2|| : 4.5867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.806748 | | 2 2 | 2 2 | 117 | | 0.332215 | | 3 3 | 2 2 | 137 | | 0.332215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.052325 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.044267 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.044267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.195410 Printed all double excitations greater than 0.042604 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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 0.4630741585 12.6008888440 2 0.5628437871 15.3157585413 3 0.5757705418 15.6675134296 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.886087438463107 @@ 1 2 -459.786317809828006 @@ 1 3 -459.773391055142099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9596 % Double Excitation Contribution (+/-): 0.2080 % / 0.8325 % ||T1||/||T2|| : 9.7526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.859018 | | 1 1 | 2 5 | 86 | | 0.403210 | | 1 1 | 4 5 | 88 | | -0.246310 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.021822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3639 % Double Excitation Contribution (+/-): 0.2339 % / 0.4022 % ||T1||/||T2|| : 12.4982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.685195 | | 3 3 | 1 2 | 136 | | 0.685195 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1327 % Double Excitation Contribution (+/-): 0.1771 % / 0.6902 % ||T1||/||T2|| : 10.6911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.339669 | | 1 1 | 2 5 | 86 | | -0.472632 | | 2 2 | 2 2 | 117 | | -0.541407 | | 3 3 | 2 2 | 137 | | -0.541407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.005562 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.008279 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.006015 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.005808 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.005926 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.009530 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.007802 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | -0.003897 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.007889 | | 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.004394 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.006243 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.006960 | | 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.003859 | | 1 1 1 1 | 1 6 5 4 | 85 69 | (-) 3639 | -0.003790 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.004385 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.009921 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.006915 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.011235 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.004564 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.007099 | | 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | -0.003956 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004500 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004104 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005310 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.006856 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.017092 | | 2 1 2 1 | 5 2 2 4 | 120 65 | (-) 7205 | -0.003906 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.004097 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.004984 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004287 | | 2 1 2 1 | 2 6 2 4 | 117 69 | (-) 6855 | -0.004015 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.009330 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.014799 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.008018 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005072 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | 0.004057 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.009582 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.005494 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.006235 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005237 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.009782 | | 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.004045 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.005343 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.006300 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004795 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.003843 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | -0.004260 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004267 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006605 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004500 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004104 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005310 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.006856 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.017092 | | 3 1 3 1 | 5 2 2 4 | 140 65 | (-) 9795 | -0.003906 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.004097 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.004984 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004287 | | 3 1 3 1 | 2 6 2 4 | 137 69 | (-) 9385 | -0.004015 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.009330 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.014799 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.008018 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005072 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | 0.004057 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.009582 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.005494 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.006235 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005237 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.009782 | | 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.004045 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.005343 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.006300 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004795 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.003843 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | -0.004260 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004267 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006605 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | -0.010024 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | -0.006172 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | 0.006172 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | 0.005387 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.005317 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.005317 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | -0.010024 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004814 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | -0.003991 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | -0.005198 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004473 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.009658 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.014301 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.004660 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.003945 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.005067 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004145 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.004255 | | 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | -0.007256 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005613 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004287 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.014301 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004267 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.005067 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007256 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.004744 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.006089 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.004744 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.006089 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | 0.008177 | | 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | -0.008177 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004814 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | -0.003991 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | -0.005198 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004473 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004287 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.014301 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004267 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.005067 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007256 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.009658 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.014301 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.004660 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.003945 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.005067 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004145 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.004255 | | 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | 0.007256 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005613 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.004744 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.006089 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.004744 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.006089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.003725 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3480030751 9.4696453833 2 0.4721457983 12.8477407209 3 0.5667913610 15.4231774923 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.001158521820741 @@ 2 2 -459.877015798629884 @@ 2 3 -459.782370235892870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0667 % Double Excitation Contribution : 3.9333 % ||T1||/||T2|| : 4.9420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.940761 | | 1 2 | 2 2 | 73 | | 0.204654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.065247 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.048157 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.045592 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.040536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2381 % Double Excitation Contribution : 3.7619 % ||T1||/||T2|| : 5.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.216330 | | 1 2 | 2 2 | 73 | | 0.908944 | | 1 2 | 3 2 | 74 | | -0.249010 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.045448 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.062114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8915 % Double Excitation Contribution : 4.1085 % ||T1||/||T2|| : 4.8312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.259367 | | 1 2 | 3 2 | 74 | | 0.937811 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.080878 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.051105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040539 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.3279209591 8.9231832081 2 0.4413301542 12.0092043891 3 0.5526827334 15.0392622056 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.021240637855783 @@ 2 2 -459.907831442748829 @@ 2 3 -459.796478863507389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9592 % Double Excitation Contribution (+/-): 0.2014 % / 0.8394 % ||T1||/||T2|| : 9.7509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.915868 | | 1 2 | 2 2 | 73 | | 0.312369 | | 1 2 | 4 2 | 75 | | -0.213324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031102 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.022648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0726 % Double Excitation Contribution (+/-): 0.1782 % / 0.7493 % ||T1||/||T2|| : 10.3357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.319988 | | 1 2 | 2 2 | 73 | | 0.873775 | | 1 2 | 3 2 | 74 | | -0.317096 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.020483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9260 % Double Excitation Contribution (+/-): 0.2018 % / 0.8722 % ||T1||/||T2|| : 9.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.318001 | | 1 2 | 3 2 | 74 | | 0.932620 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.028427 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.026400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020727 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3480030751 9.4696453833 2 0.4721457983 12.8477407209 3 0.5667913610 15.4231774923 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.001158521820741 @@ 3 2 -459.877015798629884 @@ 3 3 -459.782370235892870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0667 % Double Excitation Contribution : 3.9333 % ||T1||/||T2|| : 4.9420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.940761 | | 1 3 | 2 2 | 81 | | 0.204654 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.045592 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.040536 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.048157 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.065247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2381 % Double Excitation Contribution : 3.7619 % ||T1||/||T2|| : 5.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.216330 | | 1 3 | 2 2 | 81 | | 0.908944 | | 1 3 | 3 2 | 82 | | -0.249010 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.062114 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.045448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8915 % Double Excitation Contribution : 4.1085 % ||T1||/||T2|| : 4.8312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.259367 | | 1 3 | 3 2 | 82 | | 0.937811 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.051105 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.080878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040539 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.3279209591 8.9231832081 2 0.4413301542 12.0092043891 3 0.5526827334 15.0392622056 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.021240637855783 @@ 3 2 -459.907831442748829 @@ 3 3 -459.796478863507389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9592 % Double Excitation Contribution (+/-): 0.2014 % / 0.8394 % ||T1||/||T2|| : 9.7509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.915868 | | 1 3 | 2 2 | 81 | | 0.312369 | | 1 3 | 4 2 | 83 | | -0.213324 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.022648 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0726 % Double Excitation Contribution (+/-): 0.1782 % / 0.7493 % ||T1||/||T2|| : 10.3357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.319988 | | 1 3 | 2 2 | 81 | | 0.873775 | | 1 3 | 3 2 | 82 | | -0.317096 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.020483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9260 % Double Excitation Contribution (+/-): 0.2018 % / 0.8722 % ||T1||/||T2|| : 9.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.318001 | | 1 3 | 3 2 | 82 | | 0.932620 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.026400 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.028427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020727 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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 0.6084546891 16.5568943186 2 0.6109406127 16.6245397409 3 0.6441863371 17.5292019225 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.740706907869878 @@ 4 2 -459.738220984265240 @@ 4 3 -459.704975259805622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1223 % Double Excitation Contribution : 3.8777 % ||T1||/||T2|| : 4.9788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.691619 | | 3 2 | 1 2 | 31 | | 0.691619 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057444 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.046772 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057444 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.046772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196084 Printed all double excitations greater than 0.039384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2922 % Double Excitation Contribution : 3.7078 % ||T1||/||T2|| : 5.0961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.691941 | | 3 2 | 1 2 | 31 | | -0.691941 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044286 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.044286 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044286 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4114 % Double Excitation Contribution : 3.5886 % ||T1||/||T2|| : 5.1833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.691939 | | 3 2 | 2 2 | 32 | | -0.691938 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.038005 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.038005 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.038005 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.038005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196379 Printed all double excitations greater than 0.037887 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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 0.5907244616 16.0744302880 2 0.6119719064 16.6526026718 3 0.6168081690 16.7842040717 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.758437135294741 @@ 4 2 -459.737189690501680 @@ 4 3 -459.732353427894338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0970 % Double Excitation Contribution (+/-): 0.1606 % / 0.7424 % ||T1||/||T2|| : 10.4758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.700266 | | 3 2 | 1 2 | 31 | | 0.700266 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.020643 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.020643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8707 % Double Excitation Contribution (+/-): 0.1704 % / 0.9589 % ||T1||/||T2|| : 9.3567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.700981 | | 3 2 | 1 2 | 31 | | -0.700981 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.027310 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.027310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2198 % Double Excitation Contribution (+/-): 0.1229 % / 0.6573 % ||T1||/||T2|| : 11.2773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.698038 | | 3 2 | 2 2 | 32 | | 0.698038 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.019203 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.019203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199218 Printed all double excitations greater than 0.017665 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3491615969388704 Iter. 1: Coupled cluster CC3 energy : -460.3570667635174232 Iter. 2: Coupled cluster CC3 energy : -460.3574257780215362 Iter. 3: Coupled cluster CC3 energy : -460.3575300492817064 Iter. 4: Coupled cluster CC3 energy : -460.3575336238453701 Iter. 5: Coupled cluster CC3 energy : -460.3575322999184323 Iter. 6: Coupled cluster CC3 energy : -460.3575323592511381 Iter. 7: Coupled cluster CC3 energy : -460.3575323902375658 Iter. 8: Coupled cluster CC3 energy : -460.3575323764528662 Iter. 9: Coupled cluster CC3 energy : -460.3575323757646629 CC3 energy converged to within 0.10D-07 is -460.357532375765 Final 2-norm of the CC vector function: 8.20147998D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0858421337 Total RSTAR energy: -460.3491615969 Total CC3 energy: -460.3575323758 +--------------------------------------------+ ! 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: 22660 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= 0.637271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5167779446 14.0622432027 2 0.6065142272 16.5040916648 3 0.6357866613 17.3006351175 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.840754431127891 @@ 1 2 -459.751018148578339 @@ 1 3 -459.721745714416784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4044 % Double Excitation Contribution : 5.5956 % ||T1||/||T2|| : 4.1075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.939328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.048768 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.049633 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.071415 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.049272 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.056965 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.049272 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.056965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.194324 Printed all double excitations greater than 0.047310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2027 % Double Excitation Contribution : 3.7973 % ||T1||/||T2|| : 5.0333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.691915 | | 3 3 | 1 2 | 136 | | 0.691915 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056631 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196166 Printed all double excitations greater than 0.038974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6312 % Double Excitation Contribution : 5.3688 % ||T1||/||T2|| : 4.1984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.804223 | | 2 2 | 2 2 | 117 | | 0.327791 | | 3 3 | 2 2 | 137 | | 0.327791 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.056326 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.047771 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.047771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.194557 Printed all double excitations greater than 0.046341 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= 0.635787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516778 14.062257 2 0.606515 16.504119 3 0.635788 17.300667 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.721744537207940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4044 % Double Excitation Contribution : 5.5956 % ||T1||/||T2|| : 4.1075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.939328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.048769 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.049633 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.071415 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.049272 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.056965 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.049272 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.056965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.194324 Printed all double excitations greater than 0.047310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2027 % Double Excitation Contribution : 3.7973 % ||T1||/||T2|| : 5.0333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.691915 | | 3 3 | 1 2 | 136 | | 0.691915 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056631 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196166 Printed all double excitations greater than 0.038974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6312 % Double Excitation Contribution : 5.3688 % ||T1||/||T2|| : 4.1984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.804223 | | 2 2 | 2 2 | 117 | | 0.327791 | | 3 3 | 2 2 | 137 | | 0.327791 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.056326 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | 0.047771 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | 0.047771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.194557 Printed all double excitations greater than 0.046341 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= 0.606515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516812 14.063164 2 0.606553 16.505141 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.750979592400313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4171 % Double Excitation Contribution : 5.5829 % ||T1||/||T2|| : 4.1124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.939402 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.048723 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.049532 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.071327 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.049224 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.056835 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.049224 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.056835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.194337 Printed all double excitations greater than 0.047256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2084 % Double Excitation Contribution : 3.7916 % ||T1||/||T2|| : 5.0372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.691936 | | 3 3 | 1 2 | 136 | | 0.691936 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056578 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196172 Printed all double excitations greater than 0.038944 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516909 14.065810 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.840623336750923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4546 % Double Excitation Contribution : 5.5454 % ||T1||/||T2|| : 4.1271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.939609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.048600 | | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.049234 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.071085 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.049101 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.056494 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.049101 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.056494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.194376 Printed all double excitations greater than 0.047097 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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= 0.575771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4621783835 12.5765135671 2 0.5621742027 15.2975382233 3 0.5751510465 15.6506561047 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.895353992258663 @@ 1 2 -459.795358173040540 @@ 1 3 -459.782381329279985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7580 % Double Excitation Contribution (+/-): 0.2495 % / 0.9925 % ||T1||/||T2|| : 8.9171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.859610 | | 1 1 | 2 5 | 86 | | 0.400226 | | 1 1 | 4 5 | 88 | | -0.245429 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.023846 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.022758 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.022758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2730 % Double Excitation Contribution (+/-): 0.2750 % / 0.4520 % ||T1||/||T2|| : 11.6854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.684788 | | 3 3 | 1 2 | 136 | | 0.684788 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9812 % Double Excitation Contribution (+/-): 0.2081 % / 0.8107 % ||T1||/||T2|| : 9.8565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.343808 | | 1 1 | 2 5 | 86 | | -0.493176 | | 2 2 | 2 2 | 117 | | -0.528234 | | 3 3 | 2 2 | 137 | | -0.528234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.006339 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.009385 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.006638 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006462 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.006195 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.010958 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.008776 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | -0.004343 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.008806 | | 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.004749 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.006661 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.007748 | | 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004184 | | 1 1 1 1 | 1 6 5 4 | 85 69 | (-) 3639 | -0.004147 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.005897 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.011460 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.007927 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.012721 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.005267 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.007565 | | 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | -0.004228 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004888 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004698 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005310 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.007654 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.018844 | | 2 1 2 1 | 5 2 2 4 | 120 65 | (-) 7205 | -0.004115 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.004538 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.005263 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004436 | | 2 1 2 1 | 2 6 2 4 | 117 69 | (-) 6855 | -0.004287 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.011435 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017584 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.009587 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005406 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | 0.004910 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.011270 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.006265 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.007164 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005683 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.010240 | | 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.004416 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.005381 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.007213 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.005032 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.004112 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | -0.004318 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004816 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.007032 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004888 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004698 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005310 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.007654 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.018844 | | 3 1 3 1 | 5 2 2 4 | 140 65 | (-) 9795 | -0.004115 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.004538 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.005263 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004436 | | 3 1 3 1 | 2 6 2 4 | 137 69 | (-) 9385 | -0.004287 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.011435 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017584 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.009587 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005406 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | 0.004910 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.011270 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.006265 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.007164 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005683 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.010240 | | 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.004416 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.005381 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.007213 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.005032 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.004112 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | -0.004318 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004816 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.007032 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | -0.010530 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.004174 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | -0.006706 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | 0.006706 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | 0.005912 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.005611 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.005611 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | -0.010530 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004889 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | -0.005497 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004535 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.010479 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.014832 | | 1 2 2 1 | 3 1 2 5 | 74 41 | (-) 13327 | -0.004073 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005434 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.004495 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.005186 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004278 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.004293 | | 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | -0.007158 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005918 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004436 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.014832 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004816 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.005186 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007158 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.005789 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.007285 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.005789 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.007285 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | 0.008163 | | 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | -0.008163 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004889 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | -0.005497 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004535 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004436 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.014832 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004816 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.005186 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007158 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.010479 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.014832 | | 1 3 3 1 | 3 1 2 5 | 82 41 | (-) 18997 | -0.004073 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005434 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.004495 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.005186 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004278 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.004293 | | 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | 0.007158 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005918 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.005789 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.007285 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.005789 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.007285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.004037 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= 0.575151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462178 12.576505 2 0.562174 15.297540 3 0.575151 15.650655 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.782381360122429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7580 % Double Excitation Contribution (+/-): 0.2495 % / 0.9925 % ||T1||/||T2|| : 8.9171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.859611 | | 1 1 | 2 5 | 86 | | 0.400225 | | 1 1 | 4 5 | 88 | | -0.245429 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.023846 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.022758 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.022758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2730 % Double Excitation Contribution (+/-): 0.2750 % / 0.4520 % ||T1||/||T2|| : 11.6854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.684788 | | 3 3 | 1 2 | 136 | | 0.684788 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9812 % Double Excitation Contribution (+/-): 0.2081 % / 0.8107 % ||T1||/||T2|| : 9.8565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.343806 | | 1 1 | 2 5 | 86 | | -0.493177 | | 2 2 | 2 2 | 117 | | -0.528234 | | 3 3 | 2 2 | 137 | | -0.528234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.006339 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.009385 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.006638 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006462 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.006195 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.010958 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | 0.008776 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | -0.004343 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | -0.008806 | | 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.004749 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.006661 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.007748 | | 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004184 | | 1 1 1 1 | 1 6 5 4 | 85 69 | (-) 3639 | -0.004147 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.005897 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.011460 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.007927 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.012721 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | -0.005267 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.007565 | | 1 1 1 1 | 9 2 5 5 | 93 86 | (-) 4364 | -0.004228 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004888 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004698 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005310 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | 0.007654 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | 0.018844 | | 2 1 2 1 | 5 2 2 4 | 120 65 | (-) 7205 | -0.004115 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.004538 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | -0.005263 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004436 | | 2 1 2 1 | 2 6 2 4 | 117 69 | (-) 6855 | -0.004287 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.011435 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017584 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.009587 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005406 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | 0.004910 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | 0.011270 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.006265 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.007164 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | -0.005683 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | 0.010240 | | 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.004416 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.005381 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.007213 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.005032 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | 0.004112 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | -0.004318 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004816 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.007032 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004888 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004698 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005310 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | 0.007654 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | 0.018844 | | 3 1 3 1 | 5 2 2 4 | 140 65 | (-) 9795 | -0.004115 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.004538 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | -0.005263 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004436 | | 3 1 3 1 | 2 6 2 4 | 137 69 | (-) 9385 | -0.004287 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.011435 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017584 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.009587 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005406 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | 0.004910 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | 0.011270 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.006265 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.007164 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | -0.005683 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | 0.010240 | | 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.004416 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.005381 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.007213 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.005032 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | 0.004112 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | -0.004318 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004816 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.007032 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | -0.010530 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.004174 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | -0.006706 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | 0.006706 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | 0.005912 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | -0.005611 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | -0.005611 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | -0.010530 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | 0.004889 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | -0.005497 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | 0.004535 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | -0.010479 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.014832 | | 1 2 2 1 | 3 1 2 5 | 74 41 | (-) 13327 | -0.004073 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005434 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | -0.004495 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.005186 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004278 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.004293 | | 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | -0.007158 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005918 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004436 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.014832 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004816 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.005186 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007158 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.005789 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.007285 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.005789 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.007285 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | 0.008163 | | 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | -0.008163 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | 0.004889 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | -0.005497 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | 0.004535 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004436 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.014832 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004816 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.005186 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007158 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | -0.010479 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.014832 | | 1 3 3 1 | 3 1 2 5 | 82 41 | (-) 18997 | -0.004073 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005434 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | -0.004495 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.005186 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004278 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.004293 | | 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | 0.007158 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005918 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.005789 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.007285 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.005789 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.007285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.004037 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= 0.562174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462171 12.576318 2 0.562176 15.297579 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.795356660708762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7580 % Double Excitation Contribution (+/-): 0.2495 % / 0.9925 % ||T1||/||T2|| : 8.9171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.859611 | | 1 1 | 2 5 | 86 | | 0.400225 | | 1 1 | 4 5 | 88 | | -0.245429 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.023846 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.022758 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.022758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2730 % Double Excitation Contribution (+/-): 0.2750 % / 0.4520 % ||T1||/||T2|| : 11.6854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.684788 | | 3 3 | 1 2 | 136 | | 0.684788 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017053 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462258 12.578676 Converged root to diff. -0.000087 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.895274532778956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7660 % Double Excitation Contribution (+/-): 0.2477 % / 0.9863 % ||T1||/||T2|| : 8.9465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.859696 | | 1 1 | 2 5 | 86 | | 0.400169 | | 1 1 | 4 5 | 88 | | -0.245415 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.023769 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.022608 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.022608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022217 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.566791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3457303933 9.4078025654 2 0.4705311629 12.8038042568 3 0.5645103398 15.3611077471 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.011801982454813 @@ 2 2 -459.887001212852624 @@ 2 3 -459.793022035951651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3302 % Double Excitation Contribution : 4.6698 % ||T1||/||T2|| : 4.5182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.936568 | | 1 2 | 2 2 | 73 | | 0.206100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.073119 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.056491 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.049484 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.049066 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.043665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195274 Printed all double excitations greater than 0.043219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6697 % Double Excitation Contribution : 4.3303 % ||T1||/||T2|| : 4.7003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.214392 | | 1 2 | 2 2 | 73 | | 0.906648 | | 1 2 | 3 2 | 74 | | -0.248413 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.049156 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.068724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195622 Printed all double excitations greater than 0.041619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1770 % Double Excitation Contribution : 4.8230 % ||T1||/||T2|| : 4.4423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.259762 | | 1 2 | 3 2 | 74 | | 0.933933 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.088329 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.057816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043923 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= 0.564510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345732 9.407840 2 0.470533 12.803850 3 0.564512 15.361150 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.793020476775155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3302 % Double Excitation Contribution : 4.6698 % ||T1||/||T2|| : 4.5182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.936570 | | 1 2 | 2 2 | 73 | | 0.206093 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.073119 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.056491 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.049484 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.049067 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.043665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195274 Printed all double excitations greater than 0.043219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6697 % Double Excitation Contribution : 4.3303 % ||T1||/||T2|| : 4.7003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.214383 | | 1 2 | 2 2 | 73 | | 0.906650 | | 1 2 | 3 2 | 74 | | -0.248412 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.049156 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.068724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195622 Printed all double excitations greater than 0.041619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1770 % Double Excitation Contribution : 4.8230 % ||T1||/||T2|| : 4.4423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.259758 | | 1 2 | 3 2 | 74 | | 0.933934 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.088329 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.057816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043923 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= 0.470533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345838 9.410724 2 0.470633 12.806588 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= 0.470633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345838 9.410722 2 0.470633 12.806586 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.886898981394268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3577 % Double Excitation Contribution : 4.6423 % ||T1||/||T2|| : 4.5322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.936763 | | 1 2 | 2 2 | 73 | | 0.205925 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.072777 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.056126 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.049360 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.048724 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.043464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6896 % Double Excitation Contribution : 4.3104 % ||T1||/||T2|| : 4.7117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.214303 | | 1 2 | 2 2 | 73 | | 0.906777 | | 1 2 | 3 2 | 74 | | -0.248413 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.049057 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.068480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041523 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345972 9.414385 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345972 9.414382 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.011560175980833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3904 % Double Excitation Contribution : 4.6096 % ||T1||/||T2|| : 4.5490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.936978 | | 1 2 | 2 2 | 73 | | 0.205763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.072373 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.055690 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | 0.049211 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.048292 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.043231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195336 Printed all double excitations greater than 0.042940 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.552683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3264105881 8.8820839236 2 0.4403683861 11.9830333484 3 0.5509581014 14.9923325809 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.031121787642462 @@ 2 2 -459.917163989654455 @@ 2 3 -459.806574274360685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7595 % Double Excitation Contribution (+/-): 0.2463 % / 0.9941 % ||T1||/||T2|| : 8.9227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.915384 | | 1 2 | 2 2 | 73 | | 0.310960 | | 1 2 | 4 2 | 75 | | -0.213241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.035116 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.026523 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.022730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9121 % Double Excitation Contribution (+/-): 0.2166 % / 0.8712 % ||T1||/||T2|| : 9.5354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.316632 | | 1 2 | 2 2 | 73 | | 0.874809 | | 1 2 | 3 2 | 74 | | -0.315421 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7167 % Double Excitation Contribution (+/-): 0.2460 % / 1.0373 % ||T1||/||T2|| : 8.7707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.317723 | | 1 2 | 3 2 | 74 | | 0.931686 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.031290 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.029804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022657 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= 0.550958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326410 8.882064 2 0.440368 11.983023 3 0.550958 14.992320 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.806574745409307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7595 % Double Excitation Contribution (+/-): 0.2463 % / 0.9941 % ||T1||/||T2|| : 8.9227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.915387 | | 1 2 | 2 2 | 73 | | 0.310952 | | 1 2 | 4 2 | 75 | | -0.213241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.035117 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.026523 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.022730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9122 % Double Excitation Contribution (+/-): 0.2166 % / 0.8712 % ||T1||/||T2|| : 9.5354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.316621 | | 1 2 | 2 2 | 73 | | 0.874813 | | 1 2 | 3 2 | 74 | | -0.315420 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7167 % Double Excitation Contribution (+/-): 0.2460 % / 1.0373 % ||T1||/||T2|| : 8.7707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.317719 | | 1 2 | 3 2 | 74 | | 0.931687 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.031290 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.029804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022656 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= 0.440368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326513 8.884865 2 0.440458 11.985468 Converged root to diff. -0.000090 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.917074514903845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7681 % Double Excitation Contribution (+/-): 0.2443 % / 0.9876 % ||T1||/||T2|| : 8.9540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.915494 | | 1 2 | 2 2 | 73 | | 0.310816 | | 1 2 | 4 2 | 75 | | -0.213192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.034921 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.026333 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.022549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9190 % Double Excitation Contribution (+/-): 0.2149 % / 0.8662 % ||T1||/||T2|| : 9.5659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | -0.316553 | | 1 2 | 2 2 | 73 | | 0.874872 | | 1 2 | 3 2 | 74 | | -0.315424 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020794 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326615 8.887651 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326615 8.887652 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 -460.030917181383757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7761 % Double Excitation Contribution (+/-): 0.2425 % / 0.9814 % ||T1||/||T2|| : 8.9835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.915586 | | 1 2 | 2 2 | 73 | | 0.310702 | | 1 2 | 4 2 | 75 | | -0.213162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.034741 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.026159 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.022374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022126 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.566791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3457303933 9.4078025654 2 0.4705311629 12.8038042568 3 0.5645103398 15.3611077471 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.011801982454813 @@ 3 2 -459.887001212852624 @@ 3 3 -459.793022035951594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3302 % Double Excitation Contribution : 4.6698 % ||T1||/||T2|| : 4.5182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.936568 | | 1 3 | 2 2 | 81 | | 0.206100 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.049484 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.049066 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.043665 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.056491 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.073119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195274 Printed all double excitations greater than 0.043219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6697 % Double Excitation Contribution : 4.3303 % ||T1||/||T2|| : 4.7003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.214392 | | 1 3 | 2 2 | 81 | | 0.906648 | | 1 3 | 3 2 | 82 | | -0.248413 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.068724 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.049156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195622 Printed all double excitations greater than 0.041619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1770 % Double Excitation Contribution : 4.8230 % ||T1||/||T2|| : 4.4423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.259762 | | 1 3 | 3 2 | 82 | | 0.933933 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.057816 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.088329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043923 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= 0.564510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345732 9.407840 2 0.470533 12.803850 3 0.564512 15.361150 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.793020476775155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3302 % Double Excitation Contribution : 4.6698 % ||T1||/||T2|| : 4.5182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.936570 | | 1 3 | 2 2 | 81 | | 0.206093 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.049484 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.049067 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.043665 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.056491 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.073119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195274 Printed all double excitations greater than 0.043219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6697 % Double Excitation Contribution : 4.3303 % ||T1||/||T2|| : 4.7003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.214383 | | 1 3 | 2 2 | 81 | | 0.906650 | | 1 3 | 3 2 | 82 | | -0.248412 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.068724 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.049156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195622 Printed all double excitations greater than 0.041619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1770 % Double Excitation Contribution : 4.8230 % ||T1||/||T2|| : 4.4423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.259758 | | 1 3 | 3 2 | 82 | | 0.933934 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.057816 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.088329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043923 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= 0.470533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345838 9.410724 2 0.470633 12.806588 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= 0.470633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345838 9.410722 2 0.470633 12.806586 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.886898981394211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3577 % Double Excitation Contribution : 4.6423 % ||T1||/||T2|| : 4.5322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.936763 | | 1 3 | 2 2 | 81 | | 0.205925 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.049360 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.048724 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.043464 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.056126 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.072777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6896 % Double Excitation Contribution : 4.3104 % ||T1||/||T2|| : 4.7117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.214303 | | 1 3 | 2 2 | 81 | | 0.906777 | | 1 3 | 3 2 | 82 | | -0.248413 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.068480 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.049057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041523 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345972 9.414385 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345972 9.414382 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.011560175980833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3904 % Double Excitation Contribution : 4.6096 % ||T1||/||T2|| : 4.5490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.936978 | | 1 3 | 2 2 | 81 | | 0.205763 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | 0.049211 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.048292 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.043231 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.055690 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.072373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195336 Printed all double excitations greater than 0.042940 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.552683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3264105881 8.8820839236 2 0.4403683861 11.9830333484 3 0.5509581014 14.9923325809 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.031121787642462 @@ 3 2 -459.917163989654455 @@ 3 3 -459.806574274360685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7595 % Double Excitation Contribution (+/-): 0.2463 % / 0.9941 % ||T1||/||T2|| : 8.9227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.915384 | | 1 3 | 2 2 | 81 | | 0.310960 | | 1 3 | 4 2 | 83 | | -0.213241 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.022730 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.026523 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.035116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9121 % Double Excitation Contribution (+/-): 0.2166 % / 0.8712 % ||T1||/||T2|| : 9.5354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.316632 | | 1 3 | 2 2 | 81 | | 0.874809 | | 1 3 | 3 2 | 82 | | -0.315421 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7167 % Double Excitation Contribution (+/-): 0.2460 % / 1.0373 % ||T1||/||T2|| : 8.7707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.317723 | | 1 3 | 3 2 | 82 | | 0.931686 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.029804 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.031290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022657 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= 0.550958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326410 8.882064 2 0.440368 11.983023 3 0.550958 14.992320 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.806574745409307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7595 % Double Excitation Contribution (+/-): 0.2463 % / 0.9941 % ||T1||/||T2|| : 8.9227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.915387 | | 1 3 | 2 2 | 81 | | 0.310952 | | 1 3 | 4 2 | 83 | | -0.213241 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.022730 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.026523 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.035117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9122 % Double Excitation Contribution (+/-): 0.2166 % / 0.8712 % ||T1||/||T2|| : 9.5354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.316621 | | 1 3 | 2 2 | 81 | | 0.874813 | | 1 3 | 3 2 | 82 | | -0.315420 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7167 % Double Excitation Contribution (+/-): 0.2460 % / 1.0373 % ||T1||/||T2|| : 8.7707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.317719 | | 1 3 | 3 2 | 82 | | 0.931687 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.029804 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.031290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022656 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= 0.440368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326513 8.884865 2 0.440458 11.985468 Converged root to diff. -0.000090 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.917074514903845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7681 % Double Excitation Contribution (+/-): 0.2443 % / 0.9876 % ||T1||/||T2|| : 8.9540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.915494 | | 1 3 | 2 2 | 81 | | 0.310816 | | 1 3 | 4 2 | 83 | | -0.213192 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.022549 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.026333 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.034921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9190 % Double Excitation Contribution (+/-): 0.2149 % / 0.8662 % ||T1||/||T2|| : 9.5659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | -0.316553 | | 1 3 | 2 2 | 81 | | 0.874872 | | 1 3 | 3 2 | 82 | | -0.315424 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020794 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326615 8.887651 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326615 8.887652 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 -460.030917181383757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7761 % Double Excitation Contribution (+/-): 0.2425 % / 0.9814 % ||T1||/||T2|| : 8.9835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.915586 | | 1 3 | 2 2 | 81 | | 0.310702 | | 1 3 | 4 2 | 83 | | -0.213162 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.022374 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.026159 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.034741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022126 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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= 0.644186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6065060513 16.5038691885 2 0.6091264119 16.5751728279 3 0.6435403330 17.5116232567 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.751026324432473 @@ 4 2 -459.748405963817277 @@ 4 3 -459.713992042733651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4691 % Double Excitation Contribution : 4.5309 % ||T1||/||T2|| : 4.5903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689272 | | 3 2 | 1 2 | 31 | | 0.689272 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060939 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051914 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060939 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195417 Printed all double excitations greater than 0.042572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6803 % Double Excitation Contribution : 4.3197 % ||T1||/||T2|| : 4.7064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689753 | | 3 2 | 1 2 | 31 | | -0.689753 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049457 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049457 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049457 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0284 % Double Excitation Contribution : 3.9716 % ||T1||/||T2|| : 4.9172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.690587 | | 3 2 | 2 2 | 32 | | -0.690587 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.039946 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.039946 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.039946 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.039946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195988 Printed all double excitations greater than 0.039858 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= 0.643540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606507 16.503885 2 0.609127 16.575185 3 0.643541 17.511637 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.713991529286034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4691 % Double Excitation Contribution : 4.5309 % ||T1||/||T2|| : 4.5903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689272 | | 3 2 | 1 2 | 31 | | 0.689272 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060939 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051914 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060939 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195417 Printed all double excitations greater than 0.042572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6803 % Double Excitation Contribution : 4.3197 % ||T1||/||T2|| : 4.7064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689753 | | 3 2 | 1 2 | 31 | | -0.689753 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049457 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049457 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049457 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0284 % Double Excitation Contribution : 3.9716 % ||T1||/||T2|| : 4.9172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.690587 | | 3 2 | 2 2 | 32 | | -0.690587 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.039946 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.039946 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.039946 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.039946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195988 Printed all double excitations greater than 0.039858 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= 0.609127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606550 16.505060 2 0.609162 16.576141 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.748370384894940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4770 % Double Excitation Contribution : 4.5230 % ||T1||/||T2|| : 4.5945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689301 | | 3 2 | 1 2 | 31 | | 0.689301 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060888 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051846 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060888 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.042534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6872 % Double Excitation Contribution : 4.3128 % ||T1||/||T2|| : 4.7103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689778 | | 3 2 | 1 2 | 31 | | -0.689778 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049400 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049400 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049400 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041535 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606552 16.505122 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.750980297141268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4770 % Double Excitation Contribution : 4.5230 % ||T1||/||T2|| : 4.5945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689301 | | 3 2 | 1 2 | 31 | | 0.689301 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060888 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.051846 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060888 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.051846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.042534 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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= 0.616808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5892569593 16.0344975190 2 0.6104756742 16.6118881209 3 0.6166570879 16.7800929442 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.768275416423307 @@ 4 2 -459.747056701586700 @@ 4 3 -459.740875287879192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9452 % Double Excitation Contribution (+/-): 0.1865 % / 0.8683 % ||T1||/||T2|| : 9.6853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.699932 | | 3 2 | 1 2 | 31 | | 0.699932 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023227 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6598 % Double Excitation Contribution (+/-): 0.2080 % / 1.1321 % ||T1||/||T2|| : 8.5800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.700229 | | 3 2 | 1 2 | 31 | | -0.700229 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029233 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1270 % Double Excitation Contribution (+/-): 0.1404 % / 0.7326 % ||T1||/||T2|| : 10.6559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.697733 | | 3 2 | 2 2 | 32 | | 0.697733 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.020207 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.020207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018687 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= 0.616657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589257 16.034498 2 0.610476 16.611888 3 0.616657 16.780094 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.740875242234949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9452 % Double Excitation Contribution (+/-): 0.1865 % / 0.8683 % ||T1||/||T2|| : 9.6853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.699932 | | 3 2 | 1 2 | 31 | | 0.699932 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023227 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6598 % Double Excitation Contribution (+/-): 0.2080 % / 1.1321 % ||T1||/||T2|| : 8.5800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.700229 | | 3 2 | 1 2 | 31 | | -0.700229 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029233 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1270 % Double Excitation Contribution (+/-): 0.1404 % / 0.7326 % ||T1||/||T2|| : 10.6559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.697733 | | 3 2 | 2 2 | 32 | | 0.697733 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.020207 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.020207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018687 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= 0.610476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589257 16.034506 2 0.610476 16.611884 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.747056843909490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9452 % Double Excitation Contribution (+/-): 0.1865 % / 0.8683 % ||T1||/||T2|| : 9.6853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.699932 | | 3 2 | 1 2 | 31 | | 0.699932 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023227 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6598 % Double Excitation Contribution (+/-): 0.2080 % / 1.1321 % ||T1||/||T2|| : 8.5800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.700229 | | 3 2 | 1 2 | 31 | | -0.700229 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029233 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023153 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589258 16.034538 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.768273932976399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9452 % Double Excitation Contribution (+/-): 0.1865 % / 0.8683 % ||T1||/||T2|| : 9.6853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.699932 | | 3 2 | 1 2 | 31 | | 0.699932 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023227 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020541 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0858421337 Total MP2 energy: -460.3311952910 Total CC2 energy: -460.3319827216 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5234595 | 14.24406 | 114886.087 | 96.79 | | ^1A1 | 2 | 0.6136192 | 16.69743 | 134673.845 | 97.89 | | ^1A1 | 3 | 0.6444470 | 17.53629 | 141439.758 | 97.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4671902 | 12.71289 | 102536.399 | 99.24 | | ^3A1 | 2 | 0.5645863 | 15.36317 | 123912.370 | 99.53 | | ^3A1 | 3 | 0.5795510 | 15.77039 | 127196.742 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3504242 | 9.53553 | 76909.212 | 97.06 | | ^1B1 | 2 | 0.4762790 | 12.96021 | 104531.150 | 97.38 | | ^1B1 | 3 | 0.5718043 | 15.55959 | 125496.535 | 97.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3299302 | 8.97786 | 72411.313 | 99.17 | | ^3B1 | 2 | 0.4440838 | 12.08414 | 97465.129 | 99.28 | | ^3B1 | 3 | 0.5565755 | 15.14519 | 122154.199 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3504242 | 9.53553 | 76909.212 | 97.06 | | ^1B2 | 2 | 0.4762790 | 12.96021 | 104531.150 | 97.38 | | ^1B2 | 3 | 0.5718043 | 15.55959 | 125496.535 | 97.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3299302 | 8.97786 | 72411.313 | 99.17 | | ^3B2 | 2 | 0.4440838 | 12.08414 | 97465.129 | 99.28 | | ^3B2 | 3 | 0.5565755 | 15.14519 | 122154.199 | 99.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6136193 | 16.69743 | 134673.862 | 97.48 | | ^1A2 | 2 | 0.6164738 | 16.77510 | 135300.349 | 97.60 | | ^1A2 | 3 | 0.6516308 | 17.73178 | 143016.426 | 97.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5941120 | 16.16661 | 130392.520 | 99.34 | | ^3A2 | 2 | 0.6182003 | 16.82209 | 135679.282 | 99.24 | | ^3A2 | 3 | 0.6212871 | 16.90608 | 136356.763 | 99.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8085231867 2 ^1A1 -459.7183635271 3 ^1A1 -459.6875357582 1 ^3A1 -459.8647925073 2 ^3A1 -459.7673964154 3 ^3A1 -459.7524317146 1 ^1B1 -459.9815585653 2 ^1B1 -459.8557037550 3 ^1B1 -459.7601784281 1 ^3B1 -460.0020524992 2 ^3B1 -459.8878989141 3 ^3B1 -459.7754072351 1 ^1B2 -459.9815585653 2 ^1B2 -459.8557037550 3 ^1B2 -459.7601784281 1 ^3B2 -460.0020524992 2 ^3B2 -459.8878989141 3 ^3B2 -459.7754072351 1 ^1A2 -459.7183634512 2 ^1A2 -459.7155089672 3 ^1A2 -459.6803519324 1 ^3A2 -459.7378706810 2 ^3A2 -459.7137824182 3 ^3A2 -459.7106955905 Total SCF energy: -460.0858421337 Total RSTAR energy: -460.3319827216 Total CCSD energy: -460.3491615969 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5191274 | 14.12618 | 113935.303 | 95.43 | | ^1A1 | 2 | 0.6084547 | 16.55690 | 133540.379 | 96.75 | | ^1A1 | 3 | 0.6372706 | 17.34102 | 139864.728 | 95.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4630742 | 12.60089 | 101633.029 | 98.96 | | ^3A1 | 2 | 0.5628438 | 15.31576 | 123529.932 | 99.36 | | ^3A1 | 3 | 0.5757705 | 15.66751 | 126367.026 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3480031 | 9.46965 | 76377.846 | 96.07 | | ^1B1 | 2 | 0.4721458 | 12.84774 | 103624.024 | 96.24 | | ^1B1 | 3 | 0.5667914 | 15.42318 | 124396.324 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3279210 | 8.92318 | 71970.331 | 98.96 | | ^3B1 | 2 | 0.4413302 | 12.00920 | 96860.772 | 99.07 | | ^3B1 | 3 | 0.5526827 | 15.03926 | 121299.838 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3480031 | 9.46965 | 76377.846 | 96.07 | | ^1B2 | 2 | 0.4721458 | 12.84774 | 103624.024 | 96.24 | | ^1B2 | 3 | 0.5667914 | 15.42318 | 124396.324 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3279210 | 8.92318 | 71970.331 | 98.96 | | ^3B2 | 2 | 0.4413302 | 12.00920 | 96860.772 | 99.07 | | ^3B2 | 3 | 0.5526827 | 15.03926 | 121299.838 | 98.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6084547 | 16.55689 | 133540.367 | 96.12 | | ^1A2 | 2 | 0.6109406 | 16.62454 | 134085.965 | 96.29 | | ^1A2 | 3 | 0.6441863 | 17.52920 | 141382.558 | 96.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5907245 | 16.07443 | 129649.032 | 99.10 | | ^3A2 | 2 | 0.6119719 | 16.65260 | 134312.307 | 98.87 | | ^3A2 | 3 | 0.6168082 | 16.78420 | 135373.744 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8300341558 2 ^1A1 -459.7407068564 3 ^1A1 -459.7118910000 1 ^3A1 -459.8860874385 2 ^3A1 -459.7863178098 3 ^3A1 -459.7733910551 1 ^1B1 -460.0011585218 2 ^1B1 -459.8770157986 3 ^1B1 -459.7823702359 1 ^3B1 -460.0212406379 2 ^3B1 -459.9078314427 3 ^3B1 -459.7964788635 1 ^1B2 -460.0011585218 2 ^1B2 -459.8770157986 3 ^1B2 -459.7823702359 1 ^3B2 -460.0212406379 2 ^3B2 -459.9078314427 3 ^3B2 -459.7964788635 1 ^1A2 -459.7407069079 2 ^1A2 -459.7382209843 3 ^1A2 -459.7049752598 1 ^3A2 -459.7584371353 2 ^3A2 -459.7371896905 3 ^3A2 -459.7323534279 Total SCF energy: -460.0858421337 Total RSTAR energy: -460.3491615969 Total CC3 energy: -460.3575323758 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5169090 | 14.06581 | 113448.420 | 94.45 | | ^1A1 | 2 | 0.6065528 | 16.50514 | 133122.947 | 96.21 | | ^1A1 | 3 | 0.6357878 | 17.30067 | 139539.300 | 94.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4622578 | 12.57868 | 101453.869 | 98.77 | | ^3A1 | 2 | 0.5621757 | 15.29758 | 123383.307 | 99.27 | | ^3A1 | 3 | 0.5751510 | 15.65066 | 126231.056 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3459722 | 9.41438 | 75932.120 | 95.39 | | ^1B1 | 2 | 0.4706334 | 12.80659 | 103292.090 | 95.69 | | ^1B1 | 3 | 0.5645119 | 15.36115 | 123896.040 | 95.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3266152 | 8.88765 | 71683.749 | 98.78 | | ^3B1 | 2 | 0.4404579 | 11.98547 | 96669.326 | 98.92 | | ^3B1 | 3 | 0.5509576 | 14.99232 | 120921.222 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3459722 | 9.41438 | 75932.120 | 95.39 | | ^1B2 | 2 | 0.4706334 | 12.80659 | 103292.090 | 95.69 | | ^1B2 | 3 | 0.5645119 | 15.36115 | 123896.040 | 95.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3266152 | 8.88765 | 71683.749 | 98.78 | | ^3B2 | 2 | 0.4404579 | 11.98547 | 96669.326 | 98.92 | | ^3B2 | 3 | 0.5509576 | 14.99232 | 120921.222 | 98.72 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6065521 | 16.50512 | 133122.793 | 95.48 | | ^1A2 | 2 | 0.6091620 | 16.57614 | 133695.602 | 95.69 | | ^1A2 | 3 | 0.6435408 | 17.51164 | 141240.889 | 96.03 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5892584 | 16.03454 | 129327.278 | 98.95 | | ^3A2 | 2 | 0.6104755 | 16.61188 | 133983.891 | 98.66 | | ^3A2 | 3 | 0.6166571 | 16.78009 | 135340.596 | 99.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8406233368 2 ^1A1 -459.7509795924 3 ^1A1 -459.7217445372 1 ^3A1 -459.8952745328 2 ^3A1 -459.7953566607 3 ^3A1 -459.7823813601 1 ^1B1 -460.0115601760 2 ^1B1 -459.8868989814 3 ^1B1 -459.7930204768 1 ^3B1 -460.0309171814 2 ^3B1 -459.9170745149 3 ^3B1 -459.8065747454 1 ^1B2 -460.0115601760 2 ^1B2 -459.8868989814 3 ^1B2 -459.7930204768 1 ^3B2 -460.0309171814 2 ^3B2 -459.9170745149 3 ^3B2 -459.8065747454 1 ^1A2 -459.7509802971 2 ^1A2 -459.7483703849 3 ^1A2 -459.7139915293 1 ^3A2 -459.7682739330 2 ^3A2 -459.7470568439 3 ^3A2 -459.7408752422 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 3906.165 990.856 Date and time (Linux) : Thu Jan 16 09:40:54 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 5 minutes 7 seconds Total wall time used in DALTON: 16 minutes 31 seconds Date and time (Linux) : Thu Jan 16 09:40:54 2020 Host name : nazare094.cluster