************************************************************************ *************** 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 08:12:56 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.200 ******************************************************************* *********** 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-pVDZ" 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-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.03361594 Isotope 1 1 : 0.00000000 0.00000000 -1.16638406 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- 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 -1.1663840558 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0336159442 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 : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.395012 0.000000 1.000000 0.000000 IC 0.395012 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1279401.88 MHz ( 42.676253 cm-1) @ Nuclear repulsion energy : 14.166666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.59491300 -1.51211793 -5.04388250 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.03 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 -104.885553 -10.730503 -8.078089 -2.659900 -0.624623 -0.240388 -0.222224 -0.027407 -0.007460 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 08:12:56 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 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** 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 -458.606267587 2.47D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 1.997435 @ MULPOP H 0.20; Cl -0.20; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -458.947254819 4.30D-01 -3.41D-01 5 2 2 0 Virial theorem: -V/T = 1.990302 @ MULPOP H -0.78; Cl 0.78; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -458.962810128 1.13D-01 -1.56D-02 5 2 2 0 Virial theorem: -V/T = 1.991482 @ MULPOP H -0.79; Cl 0.79; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -458.964193091 1.89D-02 -1.38D-03 5 2 2 0 Virial theorem: -V/T = 1.991322 @ MULPOP H -0.79; Cl 0.79; ----------------------------------------------------------------------------- @ 5 -458.964243439 2.47D-03 -5.03D-05 5 2 2 0 Virial theorem: -V/T = 1.991300 @ MULPOP H -0.79; Cl 0.79; ----------------------------------------------------------------------------- @ 6 -458.964244265 4.04D-04 -8.26D-07 5 2 2 0 Virial theorem: -V/T = 1.991306 @ MULPOP H -0.79; Cl 0.79; ----------------------------------------------------------------------------- @ 7 -458.964244283 9.50D-05 -1.76D-08 5 2 2 0 Virial theorem: -V/T = 1.991305 @ MULPOP H -0.79; Cl 0.79; ----------------------------------------------------------------------------- @ 8 -458.964244284 1.44D-05 -1.06D-09 5 2 2 0 Virial theorem: -V/T = 1.991305 @ MULPOP H -0.79; Cl 0.79; ----------------------------------------------------------------------------- @ 9 -458.964244284 4.43D-07 -2.71D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -458.964244283990 4.43D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.82292000 -10.61704305 -8.10869942 -1.31893900 -0.70565494 0.21340511 0.49515825 0.79372691 0.96345338 1.17687102 2.04026713 3.41088801 5.68521164 2 B1 -8.05910912 -0.49600220 0.71591245 0.89808730 2.19431303 3 B2 -8.05910912 -0.49600220 0.71591245 0.89808730 2.19431303 4 A2 0.96345338 E(LUMO) : 0.21340511 au (symmetry 1) - E(HOMO) : -0.49600220 au (symmetry 3) ------------------------------------------ gap : 0.70940731 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -458.964244283990 @ Nuclear repulsion: 14.166666666667 @ Electronic energy: -473.130910950657 @ Final gradient norm: 0.000000443149 Date and time (Linux) : Thu Jan 16 08:12:56 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 -0.0004 -0.0449 -0.0887 1.1989 0.9638 0.2620 1.4208 2 H :s 0.0001 0.0183 0.0441 -0.5279 -0.4439 -3.0410 0.5133 3 H :pz -0.0001 -0.0098 -0.0178 0.1464 0.0895 0.0169 -0.1100 4 Cl :s 1.0000 0.0023 0.0046 -0.0371 -0.0239 -0.0474 0.0199 5 Cl :s 0.0003 -0.9863 0.0585 -0.2604 -0.1674 -0.2842 0.1195 6 Cl :s 0.0009 0.0145 0.0481 0.4344 -0.7148 -0.1541 0.0568 7 Cl :s 0.0002 -0.0060 -0.0197 -0.1193 -0.1638 2.6295 -1.6959 8 Cl :pz -0.0001 0.0235 0.9892 0.1177 0.0842 0.0205 -0.0239 9 Cl :pz -0.0001 -0.0145 -0.0313 -0.0629 -0.6460 -0.0394 -0.4034 10 Cl :pz -0.0000 0.0029 0.0093 0.0964 0.1198 -0.6976 1.7819 11 Cl :dxx -0.0003 0.0023 -0.0004 0.0033 -0.0097 -0.0636 -0.0930 12 Cl :dyy -0.0003 0.0023 -0.0004 0.0033 -0.0097 -0.0636 -0.0930 13 Cl :dzz -0.0002 0.0041 0.0030 0.0159 0.0313 -0.0303 0.1439 Orbital 8 9 10 11 12 13 1 H :s -0.6699 -0.0000 -0.5330 -1.3110 0.4548 13.5555 2 H :s -0.3695 0.0000 -2.7812 0.0959 1.6174 -6.9176 3 H :pz -0.1020 -0.0000 -0.2895 1.5446 0.1979 2.6447 4 Cl :s -0.0847 0.0000 -0.2016 -0.2348 0.0483 -0.7560 5 Cl :s -0.5291 0.0000 -1.3247 -1.5709 -0.3565 -5.1474 6 Cl :s -1.2309 0.0000 -3.0776 -2.9930 -3.2449 -10.0925 7 Cl :s 2.8779 -0.0000 7.1721 3.2628 -3.0912 4.8032 8 Cl :pz -0.1854 -0.0000 0.0080 0.1165 0.0277 1.7106 9 Cl :pz -1.4519 -0.0000 0.4835 -0.3034 -0.0556 6.6831 10 Cl :pz 1.0679 0.0000 -1.7261 -0.6738 0.8196 -2.9462 11 Cl :dxx -0.0056 -0.5000 -0.3672 -0.1390 1.2354 0.4994 12 Cl :dyy -0.0056 0.5000 -0.3672 -0.1390 1.2354 0.4994 13 Cl :dzz -0.4344 -0.0000 0.0196 0.7727 1.1561 -0.8941 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0008 0.0417 0.1779 -0.1727 2.0999 2 Cl :px 0.9999 -0.0054 0.1497 0.0809 -0.4297 3 Cl :px -0.0014 0.9780 1.5684 0.6205 -1.9590 4 Cl :px -0.0004 -0.0037 -1.9432 -0.5472 0.8538 5 Cl :dxz -0.0009 -0.0212 -0.1169 0.8590 1.4168 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0008 0.0417 0.1779 -0.1727 2.0999 2 Cl :py 0.9999 -0.0054 0.1497 0.0809 -0.4297 3 Cl :py -0.0014 0.9780 1.5684 0.6205 -1.9590 4 Cl :py -0.0004 -0.0037 -1.9432 -0.5472 0.8538 5 Cl :dyz -0.0009 -0.0212 -0.1169 0.8590 1.4168 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:12:56 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -459.1168311444931192 Iter. 1: Coupled cluster CC2 energy : -459.1168302476109488 Iter. 2: Coupled cluster CC2 energy : -459.1171770960436334 Iter. 3: Coupled cluster CC2 energy : -459.1171865968410657 Iter. 4: Coupled cluster CC2 energy : -459.1171826382164340 Iter. 5: Coupled cluster CC2 energy : -459.1171827701959387 Iter. 6: Coupled cluster CC2 energy : -459.1171828344673713 Iter. 7: Coupled cluster CC2 energy : -459.1171828269763182 CC2 energy converged to within 0.10D-07 is -459.117182826976 Final 2-norm of the CC vector function: 7.30407783D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.9642442840 Total MP2 energy: -459.1168311445 Total CC2 energy: -459.1171828270 +--------------------------------------------+ ! 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: 2705 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6175924557 16.8055455973 2 0.8255205861 22.4635578418 3 0.8464535555 23.0331729134 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.499590371275247 @@ 1 2 -458.291662240870664 @@ 1 3 -458.270729271521304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0073 % Double Excitation Contribution : 2.9927 % ||T1||/||T2|| : 5.6934 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 | 33 | | 0.981912 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.067878 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.048910 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.053105 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.048910 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.053105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8491 % Double Excitation Contribution : 2.1509 % ||T1||/||T2|| : 6.7448 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 | 34 | | 0.896091 | | 2 2 | 1 2 | 44 | | -0.252132 | | 3 3 | 1 2 | 50 | | -0.252136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.054262 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.031579 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.031579 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.031307 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.029354 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.029354 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.031307 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.029354 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.029355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7702 % Double Excitation Contribution : 1.2298 % ||T1||/||T2|| : 8.9619 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 | 44 | | 0.700081 | | 3 3 | 1 2 | 50 | | -0.700076 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.024679 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.024679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022179 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6030839722 16.4107496785 2 0.7336136755 19.9626435852 3 0.7803322344 21.2339202411 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.514098854774204 @@ 1 2 -458.383569151495237 @@ 1 3 -458.336850592598182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1255 % Double Excitation Contribution (+/-): 0.2127 % / 0.6618 % ||T1||/||T2|| : 10.6463 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 | 33 | | 0.982280 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.030353 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.019998 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.024103 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.025905 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.019998 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.024103 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.025905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6694 % Double Excitation Contribution (+/-): 0.0833 % / 0.2474 % ||T1||/||T2|| : 17.3624 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 | 34 | | 0.793006 | | 2 2 | 1 2 | 44 | | 0.399233 | | 3 3 | 1 2 | 50 | | 0.399234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.011676 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.013301 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.013301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199669 Printed all double excitations greater than 0.011500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6096 % Double Excitation Contribution (+/-): 0.0998 % / 0.2906 % ||T1||/||T2|| : 15.9724 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 | 34 | | -0.551795 | | 1 1 | 3 5 | 35 | | 0.200598 | | 2 2 | 1 2 | 44 | | 0.563406 | | 3 3 | 1 2 | 50 | | 0.563429 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | 0.003239 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.004858 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.003528 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.007943 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.006545 | | 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | -0.003669 | | 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003107 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | 0.002995 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.002997 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.008132 | | 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | -0.003438 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003606 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.004572 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.002836 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.007122 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007399 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003597 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003926 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.004130 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.004913 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.002980 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.006503 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.008807 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004679 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.009480 | | 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002975 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003139 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.005551 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.004338 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005271 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.002775 | | 2 1 2 1 | 1 5 2 5 | 44 37 | (-) 983 | 0.002577 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.005657 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004145 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003990 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.004571 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.002836 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.007122 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007399 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003597 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003926 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.004129 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.004913 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.002980 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.006503 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.008807 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004678 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.009480 | | 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002976 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003138 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.005551 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.004338 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005271 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.002775 | | 3 1 3 1 | 1 5 2 5 | 50 37 | (-) 1262 | 0.002577 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.005657 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004146 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003990 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.008232 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | 0.002960 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | 0.002960 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | -0.004902 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | -0.003020 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | -0.005801 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | 0.002886 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | 0.007911 | | 2 2 1 1 | 3 2 5 5 | 15 14 | (-) 1497 | 0.002562 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.005771 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.003408 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.008951 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.003539 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003736 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.005277 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.003858 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.008498 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.004807 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.008587 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.003890 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004127 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003597 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.008951 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005271 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.008498 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.002775 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004127 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | 0.003530 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.004264 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.007005 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | 0.003203 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.004264 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.007004 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.007783 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | 0.003203 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | -0.003022 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | -0.005803 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | 0.002887 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | 0.007911 | | 3 3 1 1 | 3 2 5 5 | 15 14 | (-) 2058 | 0.002562 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003598 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.008953 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005271 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.008498 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.002775 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004127 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.005771 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.003408 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.008954 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.003540 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003736 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.005277 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.003858 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.008498 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.004807 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.008587 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.003891 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004127 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.004265 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.007004 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | -0.003203 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | 0.003520 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.004265 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.007004 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | -0.003203 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | 0.002995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199609 Printed all double excitations greater than 0.002499 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4296018965 11.6900622627 2 0.6450216593 17.5519321959 3 0.8892866748 24.1987213809 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.687580930488764 @@ 2 2 -458.472161167640593 @@ 2 3 -458.227896152173287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0293 % Double Excitation Contribution : 1.9707 % ||T1||/||T2|| : 7.0529 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 | 24 | | 0.987751 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.032337 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.062002 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.030760 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.048236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5646 % Double Excitation Contribution : 1.4354 % ||T1||/||T2|| : 8.2866 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 | 25 | | 0.978513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.029663 | | 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.024136 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.035572 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.034330 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.027565 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.027565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0707 % Double Excitation Contribution : 1.9293 % ||T1||/||T2|| : 7.1297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.972810 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.032830 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041933 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.030915 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.028898 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | -0.028144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198061 Printed all double excitations greater than 0.027780 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4149186909 11.2905119138 2 0.5924592212 16.1216354960 3 0.8555983779 23.2820161903 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.702264136081737 @@ 2 2 -458.524723605804695 @@ 2 3 -458.261584449082250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3974 % Double Excitation Contribution (+/-): 0.1670 % / 0.4357 % ||T1||/||T2|| : 12.8427 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 | 24 | | 0.992050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.015937 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.025542 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.019106 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.023848 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.017672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6719 % Double Excitation Contribution (+/-): 0.0699 % / 0.2581 % ||T1||/||T2|| : 17.4304 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 | 25 | | 0.971055 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.015776 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.013221 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.013221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199672 Printed all double excitations greater than 0.011455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5035 % Double Excitation Contribution (+/-): 0.1155 % / 0.3810 % ||T1||/||T2|| : 14.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.958549 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.017618 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.014468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014093 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4296018965 11.6900622627 2 0.6450216593 17.5519321959 3 0.8892866748 24.1987213809 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.687580930488764 @@ 3 2 -458.472161167640593 @@ 3 3 -458.227896152173344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0293 % Double Excitation Contribution : 1.9707 % ||T1||/||T2|| : 7.0529 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 | 26 | | 0.987751 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.032337 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.048236 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.062002 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.030760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5646 % Double Excitation Contribution : 1.4354 % ||T1||/||T2|| : 8.2866 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 | 27 | | 0.978513 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.027565 | | 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.024136 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.029663 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.035572 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.034330 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.027565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0707 % Double Excitation Contribution : 1.9293 % ||T1||/||T2|| : 7.1297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.972810 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.030915 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.028898 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.032830 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.041933 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | -0.028144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198061 Printed all double excitations greater than 0.027780 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4149186909 11.2905119138 2 0.5924592212 16.1216354960 3 0.8555983779 23.2820161903 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.702264136081794 @@ 3 2 -458.524723605804695 @@ 3 3 -458.261584449082250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3974 % Double Excitation Contribution (+/-): 0.1670 % / 0.4357 % ||T1||/||T2|| : 12.8427 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 | 26 | | 0.992050 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.015937 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.023848 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.025542 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.017672 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.019106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6719 % Double Excitation Contribution (+/-): 0.0699 % / 0.2581 % ||T1||/||T2|| : 17.4304 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 | 27 | | 0.971055 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.013221 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.015776 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.013221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199672 Printed all double excitations greater than 0.011455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5035 % Double Excitation Contribution (+/-): 0.1155 % / 0.3810 % ||T1||/||T2|| : 14.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.958549 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.017618 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.014468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014093 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8459966638 23.0207402580 2 0.8464535763 23.0331734809 3 0.9530469924 25.9337278807 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.271186163214281 @@ 4 2 -458.270729250664772 @@ 4 3 -458.164135834562103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6424 % Double Excitation Contribution : 1.3576 % ||T1||/||T2|| : 8.5240 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 | 15 | | -0.697728 | | 3 2 | 1 2 | 9 | | 0.697773 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.024626 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.024626 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.024625 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.024625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6052 % Double Excitation Contribution : 1.3948 % ||T1||/||T2|| : 8.4080 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 | 15 | | 0.699406 | | 3 2 | 1 2 | 9 | | 0.699581 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.024661 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.024655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6552 % Double Excitation Contribution : 1.3448 % ||T1||/||T2|| : 8.5651 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 | 16 | | 0.698090 | | 3 2 | 2 2 | 10 | | -0.698099 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.025513 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.025513 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.025513 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.025513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023193 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8088166521 22.0090206768 2 0.8481444726 23.0791851090 3 0.9100669557 24.7641815885 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.308366174835726 @@ 4 2 -458.269038354393956 @@ 4 3 -458.207115871271014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6451 % Double Excitation Contribution (+/-): 0.0862 % / 0.2687 % ||T1||/||T2|| : 16.7573 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 | 15 | | 0.699866 | | 3 2 | 1 2 | 9 | | 0.699867 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.002881 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008069 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.002881 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.002970 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004755 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.002970 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.008037 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004755 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.008069 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.008037 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.002555 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.006750 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.004378 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.006723 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.004816 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005190 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.011700 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.002588 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004156 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.003411 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.006760 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.005115 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.007765 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.005504 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.002566 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.002877 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003089 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004367 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (+) 462 | 0.002515 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005190 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.011700 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.002588 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.005114 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.007765 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (+) 542 | 0.002515 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.002555 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005504 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006750 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004156 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.002566 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.004378 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.003411 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.002877 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.006723 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.006760 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003089 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004816 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004367 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005979 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.002756 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004071 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004383 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.005187 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.002976 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.008590 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005979 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.005188 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.006134 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.002901 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.002975 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.002756 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011898 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.008591 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.006134 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.006082 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.008274 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004071 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.002901 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008471 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.008274 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004383 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003670 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005202 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.006897 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.002714 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.007908 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003074 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.002385 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.002765 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003000 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.003543 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.005605 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.004756 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.005532 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.004462 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.003284 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004346 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005734 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.004384 | | 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.002480 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003887 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003289 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.004952 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003887 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003289 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003670 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005202 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.006897 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.002714 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.004462 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.003284 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.003543 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.005605 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004756 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005532 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.007908 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003074 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.002385 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.004952 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002765 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.004384 | | 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.002479 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004346 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005734 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199645 Printed all double excitations greater than 0.002383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5890 % Double Excitation Contribution (+/-): 0.0854 % / 0.3256 % ||T1||/||T2|| : 15.5659 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 | 15 | | 0.701312 | | 3 2 | 1 2 | 9 | | -0.701311 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010415 | | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.004107 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.008051 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.004107 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.003116 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | 0.003762 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005326 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003116 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.008057 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005326 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.008051 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.008057 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.002653 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.006975 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.004453 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.006946 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004961 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005378 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.006946 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004339 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003494 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006942 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.006942 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005688 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | 0.002649 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.003046 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003082 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004455 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003082 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005377 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.006946 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.006942 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003082 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.002653 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005689 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006975 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004339 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.002649 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.004453 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.003494 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003046 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.006946 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.006942 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003082 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004961 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004455 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.006151 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003178 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004902 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004311 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.008935 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.008860 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.006866 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.006511 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.006151 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006151 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.010873 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.006867 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.005745 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.006188 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.006511 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004092 | | 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | -0.003758 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.003178 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.004502 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003178 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.006151 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003178 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.008935 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.004311 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004902 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.005938 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.005745 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | 0.004106 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.004502 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.004311 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.003064 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004311 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007005 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.005657 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003787 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005378 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007006 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002740 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.011063 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.002809 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002793 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003184 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.003649 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005728 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004837 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005657 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.004020 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004247 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004478 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005851 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003065 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006093 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.002879 | | 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.002639 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007005 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.005657 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.003979 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003441 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005043 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003979 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003441 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003787 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005377 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007005 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.002740 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.004020 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.004247 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.003649 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.005728 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004837 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005657 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.011063 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.002809 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005043 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002793 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.003065 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006093 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | -0.002879 | | 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.002639 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004478 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005852 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199589 Printed all double excitations greater than 0.002564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7238 % Double Excitation Contribution (+/-): 0.0567 % / 0.2195 % ||T1||/||T2|| : 19.0026 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 | 16 | | 0.695431 | | 3 2 | 2 2 | 10 | | 0.695427 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.011972 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.011972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199724 Printed all double excitations greater than 0.010510 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -459.1171828269763182 Iter. 1: Coupled cluster CCSD energy : -459.1286700963573821 Iter. 2: Coupled cluster CCSD energy : -459.1309023049919915 Iter. 3: Coupled cluster CCSD energy : -459.1309665224222272 Iter. 4: Coupled cluster CCSD energy : -459.1309615941067932 Iter. 5: Coupled cluster CCSD energy : -459.1309603949085840 Iter. 6: Coupled cluster CCSD energy : -459.1309611030540054 Iter. 7: Coupled cluster CCSD energy : -459.1309610477564433 Iter. 8: Coupled cluster CCSD energy : -459.1309610461194666 CCSD energy converged to within 0.10D-07 is -459.130961046119 Final 2-norm of the CC vector function: 5.29721095D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.9642442840 Total RSTAR energy: -459.1171828270 Total CCSD energy: -459.1309610461 +--------------------------------------------+ ! 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: 2705 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 0.6071517391 16.5214392451 2 0.8148637046 22.1735693440 3 0.8415076751 22.8985886614 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.523809307065676 @@ 1 2 -458.316097341543582 @@ 1 3 -458.289453371069271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0771 % Double Excitation Contribution : 4.9229 % ||T1||/||T2|| : 4.3947 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 | 33 | | 0.972295 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.086253 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.052901 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.069537 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.052901 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.069537 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.045524 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.045524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195015 Printed all double excitations greater than 0.044375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7818 % Double Excitation Contribution : 4.2182 % ||T1||/||T2|| : 4.7652 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 | 34 | | 0.888375 | | 2 2 | 1 2 | 44 | | -0.247095 | | 3 3 | 1 2 | 50 | | -0.247095 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.079929 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | 0.041744 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | 0.041744 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.047487 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.045428 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.045428 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.047487 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.045428 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.045428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195736 Printed all double excitations greater than 0.041076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6082 % Double Excitation Contribution : 2.3918 % ||T1||/||T2|| : 6.3883 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 | 44 | | 0.696595 | | 3 3 | 1 2 | 50 | | -0.696595 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 4 | 44 25 | 971 | 0.007608 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.006699 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.006232 | | 2 1 2 1 | 1 2 2 5 | 44 34 | 980 | 0.011861 | | 2 1 2 1 | 1 3 2 5 | 44 35 | 981 | 0.012020 | | 3 1 3 1 | 1 1 2 4 | 50 25 | 1250 | -0.007608 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.006699 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.006232 | | 3 1 3 1 | 1 2 2 5 | 50 34 | 1259 | -0.011861 | | 3 1 3 1 | 1 3 2 5 | 50 35 | 1260 | -0.012020 | | 2 2 2 2 | 1 1 2 2 | 44 44 | 990 | 0.026751 | | 2 2 2 2 | 2 1 2 2 | 45 44 | 1034 | 0.016968 | | 2 2 2 2 | 2 2 2 2 | 45 45 | 1035 | -0.016015 | | 2 2 2 2 | 3 2 2 2 | 46 45 | 1080 | 0.006804 | | 3 3 3 3 | 1 1 2 2 | 50 50 | 1275 | -0.026751 | | 3 3 3 3 | 2 1 2 2 | 51 50 | 1325 | -0.016968 | | 3 3 3 3 | 2 2 2 2 | 51 51 | 1326 | 0.016015 | | 3 3 3 3 | 3 2 2 2 | 52 51 | 1377 | -0.006804 | | 2 2 1 1 | 1 1 4 4 | 10 10 | 1433 | 0.011854 | | 2 2 1 1 | 2 1 4 4 | 11 10 | 1443 | -0.010484 | | 2 2 1 1 | 2 1 5 4 | 14 10 | 1479 | -0.018326 | | 2 2 1 1 | 1 2 5 4 | 13 11 | 1467 | -0.009251 | | 2 2 1 1 | 2 1 5 5 | 14 13 | 1482 | 0.021707 | | 2 2 1 1 | 3 1 5 5 | 15 13 | 1496 | 0.006766 | | 1 2 2 1 | 2 1 2 4 | 25 10 | 1688 | -0.014004 | | 1 2 2 1 | 3 1 2 4 | 26 10 | 1713 | 0.007177 | | 1 2 2 1 | 4 1 2 4 | 27 10 | 1739 | -0.016439 | | 1 2 2 1 | 1 1 2 5 | 24 13 | 1667 | -0.007527 | | 1 2 2 1 | 2 1 2 5 | 25 13 | 1691 | 0.012277 | | 1 2 2 1 | 4 1 2 5 | 27 13 | 1742 | 0.017529 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.012049 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.007940 | | 1 2 2 1 | 3 2 2 5 | 26 14 | 1717 | -0.007386 | | 1 2 2 1 | 4 2 2 5 | 27 14 | 1743 | -0.007832 | | 1 2 2 1 | 5 2 2 5 | 28 14 | 1770 | -0.009460 | | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.028813 | | 4 2 3 1 | 1 1 2 5 | 33 13 | 1919 | -0.020600 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.017947 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.026137 | | 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.028714 | | 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.028032 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.019168 | | 1 1 2 2 | 5 2 2 2 | 28 25 | 1781 | -0.016524 | | 1 1 2 2 | 5 3 2 2 | 28 26 | 1782 | 0.014108 | | 1 1 2 2 | 4 4 2 2 | 27 27 | 1756 | -0.013123 | | 1 1 2 2 | 5 4 2 2 | 28 27 | 1783 | -0.023359 | | 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.013362 | | 4 1 3 2 | 1 3 2 2 | 33 26 | 1932 | 0.007063 | | 4 1 3 2 | 1 5 2 2 | 33 28 | 1934 | 0.008939 | | 4 4 3 3 | 1 1 2 2 | 33 33 | 1939 | 0.012914 | | 3 3 1 1 | 1 1 4 4 | 10 10 | 1994 | -0.011854 | | 3 3 1 1 | 2 1 4 4 | 11 10 | 2004 | 0.010484 | | 3 3 1 1 | 2 1 5 4 | 14 10 | 2040 | 0.018326 | | 3 3 1 1 | 1 2 5 4 | 13 11 | 2028 | 0.009251 | | 3 3 1 1 | 2 1 5 5 | 14 13 | 2043 | -0.021707 | | 3 3 1 1 | 3 1 5 5 | 15 13 | 2057 | -0.006766 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.028813 | | 4 3 2 1 | 1 1 2 5 | 17 13 | 2088 | 0.020600 | | 1 3 3 1 | 2 1 2 4 | 27 10 | 2300 | 0.014004 | | 1 3 3 1 | 3 1 2 4 | 28 10 | 2327 | -0.007177 | | 1 3 3 1 | 4 1 2 4 | 29 10 | 2355 | -0.016439 | | 1 3 3 1 | 1 1 2 5 | 26 13 | 2277 | 0.007527 | | 1 3 3 1 | 2 1 2 5 | 27 13 | 2303 | -0.012277 | | 1 3 3 1 | 4 1 2 5 | 29 13 | 2358 | 0.017529 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.012049 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.007940 | | 1 3 3 1 | 3 2 2 5 | 28 14 | 2331 | 0.007386 | | 1 3 3 1 | 4 2 2 5 | 29 14 | 2359 | -0.007832 | | 1 3 3 1 | 5 2 2 5 | 30 14 | 2388 | 0.009460 | | 4 4 2 2 | 1 1 2 2 | 17 17 | 2092 | -0.012914 | | 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.013362 | | 1 4 3 2 | 3 1 2 2 | 28 17 | 2334 | -0.007063 | | 1 4 3 2 | 5 1 2 2 | 30 17 | 2391 | -0.008939 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.017947 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.026137 | | 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.028714 | | 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.028032 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.019168 | | 1 1 3 3 | 5 2 2 2 | 30 27 | 2401 | 0.016524 | | 1 1 3 3 | 5 3 2 2 | 30 28 | 2402 | -0.014108 | | 1 1 3 3 | 4 4 2 2 | 29 29 | 2374 | 0.013123 | | 1 1 3 3 | 5 4 2 2 | 30 29 | 2403 | -0.023359 | | 3 4 2 1 | 1 1 2 4 | 9 4 | 2540 | -0.020790 | | 3 4 2 1 | 1 1 2 5 | 9 5 | 2541 | 0.018331 | | 2 4 3 1 | 1 1 2 4 | 15 4 | 2609 | 0.020790 | | 2 4 3 1 | 1 1 2 5 | 15 5 | 2610 | -0.018331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.197594 Printed all double excitations greater than 0.006186 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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 0.5940010928 16.1635919581 2 0.7294866627 19.8503418548 3 0.7761056491 21.1189090042 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.536959953292524 @@ 1 2 -458.401474383417110 @@ 1 3 -458.354855397056440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6665 % Double Excitation Contribution (+/-): 0.2190 % / 1.1145 % ||T1||/||T2|| : 8.6019 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 | 33 | | 0.981843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.038456 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.027436 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.034517 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.027436 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.034517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3969 % Double Excitation Contribution (+/-): 0.1071 % / 0.4960 % ||T1||/||T2|| : 12.8382 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 | 34 | | 0.820674 | | 2 2 | 1 2 | 44 | | 0.369384 | | 3 3 | 1 2 | 50 | | 0.369383 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018048 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017321 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | 0.016311 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017321 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | 0.016311 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.015651 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.015651 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.015651 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.015651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3708 % Double Excitation Contribution (+/-): 0.1142 % / 0.5149 % ||T1||/||T2|| : 12.5673 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 | 34 | | -0.508883 | | 2 2 | 1 2 | 44 | | 0.585098 | | 3 3 | 1 2 | 50 | | 0.585111 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.005813 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.004955 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.010057 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.008567 | | 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003518 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | 0.004084 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.012726 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003349 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005312 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003290 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006719 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007824 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003750 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003991 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.004696 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005272 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004554 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.004679 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.011076 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006189 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.012970 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003497 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.007674 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006385 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005130 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003540 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006104 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004051 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003983 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005312 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003290 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006719 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007824 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003750 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003991 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.004696 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005272 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004554 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.004678 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.011076 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006189 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.012970 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003497 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.007674 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006385 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005130 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003540 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006104 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004051 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003983 | | 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | -0.003257 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.011408 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | 0.003854 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | 0.003854 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | -0.005472 | | 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | -0.003257 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | -0.006769 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | 0.004496 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | 0.010224 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007552 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005294 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011423 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.004940 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005786 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007983 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.006666 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011249 | | 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003349 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003824 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007016 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013252 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005412 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004681 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003750 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011423 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005130 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011249 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003540 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004681 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | 0.005265 | | 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | -0.003318 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.005621 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.010370 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | 0.003941 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.005621 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.010370 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.009995 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | 0.003941 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | -0.006769 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | 0.004496 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | 0.010224 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003750 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011423 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005130 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011249 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003540 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004681 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007552 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005294 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011423 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.004940 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005786 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007983 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.006666 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011249 | | 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003349 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003824 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007016 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013252 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005412 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004681 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.005621 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.010370 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | -0.003941 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | 0.005265 | | 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | -0.003318 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.005621 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.010370 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | -0.003941 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | 0.004084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003173 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.4263883624 11.6026175508 2 0.6414755834 17.4554385615 3 0.8802712801 23.9534000127 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.704572683761853 @@ 2 2 -458.489485462710263 @@ 2 3 -458.250689765985044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1636 % Double Excitation Contribution : 2.8364 % ||T1||/||T2|| : 5.8529 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 | 24 | | 0.983302 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.077008 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.036113 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.053731 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.034371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5363 % Double Excitation Contribution : 2.4637 % ||T1||/||T2|| : 6.2920 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 | 25 | | 0.974088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042411 | | 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | 0.032243 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.049308 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.048891 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032404 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.031392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2724 % Double Excitation Contribution : 3.7276 % ||T1||/||T2|| : 5.0820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.964575 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.048886 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.062876 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.043646 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.042774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196237 Printed all double excitations greater than 0.038614 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.4123695533 11.2211463526 2 0.5903471310 16.0641625983 3 0.8479629998 23.0742469837 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.718591492771623 @@ 2 2 -458.540613915139431 @@ 2 3 -458.282998046308307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2104 % Double Excitation Contribution (+/-): 0.1669 % / 0.6227 % ||T1||/||T2|| : 11.2090 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 | 24 | | 0.991085 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.030908 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.018885 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.027705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4889 % Double Excitation Contribution (+/-): 0.0722 % / 0.4389 % ||T1||/||T2|| : 13.9520 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 | 25 | | 0.970986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.020984 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | 0.015335 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016696 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0945 % Double Excitation Contribution (+/-): 0.1315 % / 0.7740 % ||T1||/||T2|| : 10.4613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.958650 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.019533 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027895 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.025076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019031 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.4263883624 11.6026175508 2 0.6414755834 17.4554385615 3 0.8802712801 23.9534000127 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.704572683761853 @@ 3 2 -458.489485462710263 @@ 3 3 -458.250689765985044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1636 % Double Excitation Contribution : 2.8364 % ||T1||/||T2|| : 5.8529 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 | 26 | | 0.983302 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.034371 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.053731 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.077008 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.036113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5363 % Double Excitation Contribution : 2.4637 % ||T1||/||T2|| : 6.2920 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 | 27 | | 0.974088 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | 0.032243 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032404 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042411 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.049308 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.048891 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.031392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2724 % Double Excitation Contribution : 3.7276 % ||T1||/||T2|| : 5.0820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.964575 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.043646 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.042774 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.048886 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.062876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196237 Printed all double excitations greater than 0.038614 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.4123695533 11.2211463526 2 0.5903471310 16.0641625983 3 0.8479629998 23.0742469837 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.718591492771623 @@ 3 2 -458.540613915139431 @@ 3 3 -458.282998046308307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2104 % Double Excitation Contribution (+/-): 0.1669 % / 0.6227 % ||T1||/||T2|| : 11.2090 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 | 26 | | 0.991085 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.027705 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.030908 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.018885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4889 % Double Excitation Contribution (+/-): 0.0722 % / 0.4389 % ||T1||/||T2|| : 13.9520 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 | 27 | | 0.970986 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | 0.015335 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016696 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.020984 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0945 % Double Excitation Contribution (+/-): 0.1315 % / 0.7740 % ||T1||/||T2|| : 10.4613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.958650 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.019533 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.027895 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.025076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019031 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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 0.8401889554 22.8627044737 2 0.8415076251 22.8985873032 3 0.9471059210 25.7720631034 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.290772090743815 @@ 4 2 -458.289453420983648 @@ 4 3 -458.183855125134926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3396 % Double Excitation Contribution : 2.6604 % ||T1||/||T2|| : 6.0489 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 | 15 | | -0.694055 | | 3 2 | 1 2 | 9 | | 0.694054 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.007524 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.019522 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.007524 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009557 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.009557 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.023772 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.007077 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019522 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.023772 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007077 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014730 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008255 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.029913 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.029913 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006593 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012692 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021684 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021684 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014054 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008505 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.007023 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010534 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.029913 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021684 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006593 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014054 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014730 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012692 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008505 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008255 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.007023 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.029913 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021684 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010534 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029074 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018980 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.024152 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.014481 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007589 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029074 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029074 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.014481 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018980 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018980 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007589 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029074 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018980 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.024152 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.024152 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024152 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021197 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019180 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021197 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.023068 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.011543 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007041 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.013169 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.012466 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.011062 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019180 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.023068 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.007795 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006909 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.008178 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.013169 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021197 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019180 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021197 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.023068 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.007795 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.012466 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.011062 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019180 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.023068 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011543 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007041 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008178 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.013169 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006909 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.013169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197322 Printed all double excitations greater than 0.006524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2433 % Double Excitation Contribution : 2.7567 % ||T1||/||T2|| : 5.9393 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 | 15 | | 0.695293 | | 3 2 | 1 2 | 9 | | 0.695291 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.035831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197224 Printed all double excitations greater than 0.033206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3976 % Double Excitation Contribution : 2.6024 % ||T1||/||T2|| : 6.1177 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 | 16 | | 0.694801 | | 3 2 | 2 2 | 10 | | -0.694802 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.012843 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.012843 | | 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | 0.008973 | | 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | -0.008973 | | 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.015550 | | 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.014789 | | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.031789 | | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009034 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.031789 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011712 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.025245 | | 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.030367 | | 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.030367 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.031789 | | 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.030367 | | 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.015550 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011712 | | 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.014789 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.025245 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.031789 | | 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.030367 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009034 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.011752 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.016782 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.007467 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013635 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.011752 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.011752 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.016782 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.016782 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.011752 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.016782 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.007467 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013635 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.007467 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.007467 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013635 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013635 | | 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.022681 | | 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.023716 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.010646 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.022548 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.012860 | | 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.011753 | | 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.022681 | | 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.006766 | | 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | -0.006952 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.008849 | | 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | 0.014842 | | 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | 0.011813 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009338 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.007870 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.010646 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.009250 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.008972 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.021218 | | 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.023716 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.008849 | | 3 1 2 1 | 2 7 2 4 | 10 31 | 1609 | 0.006492 | | 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012291 | | 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013156 | | 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | 0.020164 | | 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.022681 | | 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.023716 | | 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007498 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.010646 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.009250 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009338 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.007870 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.010646 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.022548 | | 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007498 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.012860 | | 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.011753 | | 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.022681 | | 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.006766 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.008849 | | 3 3 2 3 | 2 3 2 1 | 10 49 | 1915 | -0.006492 | | 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | -0.020164 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.008972 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.021219 | | 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.023716 | | 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | 0.006952 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.008849 | | 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | -0.014842 | | 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012291 | | 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013156 | | 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | -0.011813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197380 Printed all double excitations greater than 0.006453 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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 0.8053670053 21.9151510125 2 0.8409760738 22.8841230557 3 0.9064769840 24.6664934893 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.325594040772387 @@ 4 2 -458.289984972315153 @@ 4 3 -458.224484062112651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4055 % Double Excitation Contribution (+/-): 0.0926 % / 0.5019 % ||T1||/||T2|| : 12.9307 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 | 15 | | 0.699614 | | 3 2 | 1 2 | 9 | | 0.699614 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003518 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.009270 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003518 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004625 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004513 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004625 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011060 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003418 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004513 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009270 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.011060 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.003418 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008510 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006480 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007435 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006281 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005013 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014626 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003215 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003486 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006109 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005597 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007932 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003709 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004721 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010839 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006555 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003502 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003650 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003821 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004907 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005013 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014626 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003486 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004721 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010839 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003215 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006555 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008510 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006109 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003502 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006480 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005597 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003650 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007435 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007932 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003821 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006281 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004907 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003709 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007342 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003244 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004591 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004721 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.007405 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004137 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.014164 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007342 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.007404 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009570 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003397 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004137 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003244 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012999 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.014164 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009570 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.007176 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.011875 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004591 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003397 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008788 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.011875 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004721 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003922 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004358 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.010770 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.012159 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003477 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003716 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004198 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003457 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006059 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006253 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006392 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009595 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.006042 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.004800 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004356 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006613 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | 0.003115 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.003985 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006446 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004095 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003154 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003925 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003134 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005196 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004095 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003154 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003925 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003134 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003922 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004358 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.010770 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.006042 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.004800 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006059 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006253 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006392 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009595 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.012159 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003477 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.003716 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005196 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004198 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.003985 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006446 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004356 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006613 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | 0.003115 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.003084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1415 % Double Excitation Contribution (+/-): 0.1218 % / 0.7366 % ||T1||/||T2|| : 10.7466 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 | 15 | | 0.700893 | | 3 2 | 1 2 | 9 | | -0.700893 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.023357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4848 % Double Excitation Contribution (+/-): 0.0638 % / 0.4514 % ||T1||/||T2|| : 13.8964 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 | 16 | | 0.695970 | | 3 2 | 2 2 | 10 | | 0.695970 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016342 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014355 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -459.1309610461194666 Iter. 1: Coupled cluster CC3 energy : -459.1330159014848391 Iter. 2: Coupled cluster CC3 energy : -459.1331410655162131 Iter. 3: Coupled cluster CC3 energy : -459.1331597961299167 Iter. 4: Coupled cluster CC3 energy : -459.1331595769797786 Iter. 5: Coupled cluster CC3 energy : -459.1331597152217228 Iter. 6: Coupled cluster CC3 energy : -459.1331597151799997 CC3 energy converged to within 0.10D-07 is -459.133159715180 Final 2-norm of the CC vector function: 1.40368625D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.9642442840 Total RSTAR energy: -459.1309610461 Total CC3 energy: -459.1331597152 +--------------------------------------------+ ! 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: 2705 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= 0.841508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6063033890 16.4983544668 2 0.8137740331 22.1439178753 3 0.8392754439 22.8378465619 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.526856326145548 @@ 1 2 -458.319385682060329 @@ 1 3 -458.293884271281854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4548 % Double Excitation Contribution : 5.5452 % ||T1||/||T2|| : 4.1272 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 | 33 | | 0.969093 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091833 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.057839 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.073952 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.057839 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.073952 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.048246 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.048246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194376 Printed all double excitations greater than 0.047097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4374 % Double Excitation Contribution : 4.5626 % ||T1||/||T2|| : 4.5735 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 | 34 | | 0.884673 | | 2 2 | 1 2 | 44 | | -0.250687 | | 3 3 | 1 2 | 50 | | -0.250687 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.083353 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | 0.043328 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | 0.043328 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.049312 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.047129 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.047129 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.049312 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.047129 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.047129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195384 Printed all double excitations greater than 0.042721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2728 % Double Excitation Contribution : 2.7272 % ||T1||/||T2|| : 5.9723 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 | 44 | | 0.695342 | | 3 3 | 1 2 | 50 | | -0.695342 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.034448 | | 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.034448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033028 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= 0.839275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606304 16.498361 2 0.813775 22.143944 3 0.839277 22.837898 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -458.293882395023502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4548 % Double Excitation Contribution : 5.5452 % ||T1||/||T2|| : 4.1272 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 | 33 | | 0.969093 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091833 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.057839 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.073952 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.057839 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.073952 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.048246 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.048246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194376 Printed all double excitations greater than 0.047097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4374 % Double Excitation Contribution : 4.5626 % ||T1||/||T2|| : 4.5735 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 | 34 | | 0.884673 | | 2 2 | 1 2 | 44 | | -0.250687 | | 3 3 | 1 2 | 50 | | -0.250687 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.083353 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | 0.043328 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | 0.043328 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.049312 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.047129 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.047129 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.049312 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.047129 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.047129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195384 Printed all double excitations greater than 0.042721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2728 % Double Excitation Contribution : 2.7272 % ||T1||/||T2|| : 5.9723 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 | 44 | | 0.695342 | | 3 3 | 1 2 | 50 | | -0.695342 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.034448 | | 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.034448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033028 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= 0.813775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606317 16.498726 2 0.813790 22.144347 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.319369901486198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4603 % Double Excitation Contribution : 5.5397 % ||T1||/||T2|| : 4.1293 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 | 33 | | 0.969122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091784 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.057791 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.073917 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.057791 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.073917 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.048226 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.048226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194381 Printed all double excitations greater than 0.047073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4399 % Double Excitation Contribution : 4.5601 % ||T1||/||T2|| : 4.5749 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 | 34 | | 0.884696 | | 2 2 | 1 2 | 44 | | -0.250676 | | 3 3 | 1 2 | 50 | | -0.250676 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.083330 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | 0.043315 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | 0.043315 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.049297 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.047116 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.047116 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.049297 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.047116 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.047116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195387 Printed all double excitations greater than 0.042709 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606404 16.501093 Converged root to diff. -0.000087 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.526755682042051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5026 % Double Excitation Contribution : 5.4974 % ||T1||/||T2|| : 4.1461 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 | 33 | | 0.969338 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091444 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.057430 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | 0.073638 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.057430 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | 0.073638 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.048045 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.048045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.194425 Printed all double excitations greater than 0.046893 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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= 0.776106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5934088562 16.1474763807 2 0.7284563398 19.8223053415 3 0.7749383491 21.0871451573 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.539750858940067 @@ 1 2 -458.404703375414954 @@ 1 3 -458.358221366046166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4989 % Double Excitation Contribution (+/-): 0.2470 % / 1.2541 % ||T1||/||T2|| : 8.1005 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 | 33 | | 0.980921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.041010 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.029874 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.036684 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.029874 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.036684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3641 % Double Excitation Contribution (+/-): 0.1123 % / 0.5236 % ||T1||/||T2|| : 12.5006 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 | 34 | | 0.815352 | | 2 2 | 1 2 | 44 | | 0.375263 | | 3 3 | 1 2 | 50 | | 0.375263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018635 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017715 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | 0.016806 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017715 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | 0.016806 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.016029 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.016029 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.016029 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.016029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3247 % Double Excitation Contribution (+/-): 0.1202 % / 0.5552 % ||T1||/||T2|| : 12.1276 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 | 34 | | -0.513820 | | 2 2 | 1 2 | 44 | | 0.582984 | | 3 3 | 1 2 | 50 | | 0.582990 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.006079 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.005222 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.010423 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.008858 | | 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003547 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | 0.004182 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.013296 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003430 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005454 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003434 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006933 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.008098 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003663 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004499 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.005295 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005483 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004786 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005206 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.011574 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006504 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013675 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003524 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008000 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006663 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005082 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003602 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006261 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004067 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004103 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005454 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003434 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006933 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.008098 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003663 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004499 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.005295 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005483 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004786 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005206 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.011574 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006504 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013675 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003524 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008000 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006663 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005082 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003602 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006261 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004067 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004103 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.011609 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | 0.003919 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | 0.003919 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | -0.005710 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | -0.006895 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | 0.004639 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | 0.010488 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007702 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005380 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011604 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005070 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.006049 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008502 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.006833 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011470 | | 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003440 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003797 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007695 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013842 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005661 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004715 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003663 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011604 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005082 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011470 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003602 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004715 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | 0.005898 | | 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | -0.003578 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.006141 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.010853 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | 0.004170 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.006140 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.010853 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.010169 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | 0.004170 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | -0.006895 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | 0.004639 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | 0.010488 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003663 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011604 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005082 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011470 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003602 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004715 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007702 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005380 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011604 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005070 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.006049 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008502 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.006833 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011470 | | 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003440 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003797 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007695 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013843 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005661 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004715 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.006141 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.010853 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | -0.004170 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | 0.005898 | | 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | -0.003578 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.006141 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.010853 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | -0.004170 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | 0.004182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.003287 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= 0.774938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593408 16.147454 2 0.728457 19.822315 3 0.774939 21.087154 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 -458.358221023855037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4989 % Double Excitation Contribution (+/-): 0.2470 % / 1.2541 % ||T1||/||T2|| : 8.1005 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 | 33 | | 0.980921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.041010 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.029874 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.036684 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.029874 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.036684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3641 % Double Excitation Contribution (+/-): 0.1123 % / 0.5236 % ||T1||/||T2|| : 12.5006 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 | 34 | | 0.815355 | | 2 2 | 1 2 | 44 | | 0.375260 | | 3 3 | 1 2 | 50 | | 0.375260 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018635 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017715 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | 0.016806 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017715 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | 0.016806 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.016029 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.016029 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.016029 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.016029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3247 % Double Excitation Contribution (+/-): 0.1202 % / 0.5552 % ||T1||/||T2|| : 12.1276 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 | 34 | | -0.513818 | | 2 2 | 1 2 | 44 | | 0.582985 | | 3 3 | 1 2 | 50 | | 0.582992 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.006079 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.005222 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.010423 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.008858 | | 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003547 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | 0.004182 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.013296 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003430 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005454 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003434 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006933 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.008098 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003663 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004499 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.005295 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005483 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004786 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005206 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.011574 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006504 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013675 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003524 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008000 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006663 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005082 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003602 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006261 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004067 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004103 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005454 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003434 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006933 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.008098 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003663 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004499 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.005295 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005483 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004786 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005206 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.011574 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006504 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013675 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003524 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008000 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006663 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005082 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003602 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006261 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004067 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004103 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.011609 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | 0.003919 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | 0.003919 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | -0.005710 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | -0.006895 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | 0.004639 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | 0.010488 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007702 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005380 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011604 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005070 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.006049 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008502 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.006833 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011470 | | 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003440 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003797 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007695 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013842 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005661 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004715 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003663 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011604 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005082 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011470 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003602 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004715 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | 0.005898 | | 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | -0.003578 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.006140 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.010853 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | 0.004170 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.006140 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.010853 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.010169 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | 0.004170 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | -0.006895 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | 0.004639 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | 0.010488 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003663 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011604 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005082 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011470 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003602 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004715 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007702 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005380 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011604 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005070 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.006049 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008502 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.006833 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011470 | | 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003440 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003797 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007695 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013842 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005661 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004715 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.006141 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.010853 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | -0.004170 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | 0.005898 | | 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | -0.003578 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.006141 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.010853 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | -0.004170 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | 0.004182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.003287 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= 0.728457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593423 16.147872 2 0.728471 19.822698 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.404688947901548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5013 % Double Excitation Contribution (+/-): 0.2465 % / 1.2522 % ||T1||/||T2|| : 8.1071 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 | 33 | | 0.980937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040977 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.029835 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.036659 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.029835 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.036659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3641 % Double Excitation Contribution (+/-): 0.1123 % / 0.5236 % ||T1||/||T2|| : 12.5008 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 | 34 | | 0.815355 | | 2 2 | 1 2 | 44 | | 0.375262 | | 3 3 | 1 2 | 50 | | 0.375262 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018635 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017715 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | 0.016805 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017715 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | 0.016805 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.016029 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.016029 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.016029 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.016029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.015948 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593470 16.149152 Converged root to diff. -0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.539689274388195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5088 % Double Excitation Contribution (+/-): 0.2453 % / 1.2459 % ||T1||/||T2|| : 8.1278 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 | 33 | | 0.980977 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040872 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.029717 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.036570 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.029717 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.036570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024423 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.880271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4254667952 11.5775404325 2 0.6395611870 17.4033451859 3 0.8789747544 23.9181197519 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.707692919989142 @@ 2 2 -458.493598528156269 @@ 2 3 -458.254184960813234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8818 % Double Excitation Contribution : 3.1182 % ||T1||/||T2|| : 5.5740 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 | 24 | | 0.981853 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.081590 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.037695 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.058073 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.036693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196857 Printed all double excitations greater than 0.035317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3846 % Double Excitation Contribution : 2.6154 % ||T1||/||T2|| : 6.1020 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 | 25 | | 0.973362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043407 | | 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | 0.033124 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.051318 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051287 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032874 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9604 % Double Excitation Contribution : 4.0396 % ||T1||/||T2|| : 4.8739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.962485 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.041992 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.051433 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.065287 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.045245 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.043739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195919 Printed all double excitations greater than 0.040198 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= 0.878975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425467 11.577552 2 0.639562 17.403373 3 0.878975 23.918135 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.254184391169474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8818 % Double Excitation Contribution : 3.1182 % ||T1||/||T2|| : 5.5740 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 | 24 | | 0.981853 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.081590 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.037695 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.058073 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.036693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196857 Printed all double excitations greater than 0.035317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3846 % Double Excitation Contribution : 2.6154 % ||T1||/||T2|| : 6.1020 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 | 25 | | 0.973362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043407 | | 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | 0.033124 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.051318 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051287 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032874 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9604 % Double Excitation Contribution : 4.0396 % ||T1||/||T2|| : 4.8739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.962486 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.041992 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.051433 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.065287 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.045245 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.043739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195919 Printed all double excitations greater than 0.040198 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= 0.639562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425582 11.580688 2 0.639749 17.408458 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= 0.639749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425582 11.580687 2 0.639749 17.408455 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 -458.493410750035252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9044 % Double Excitation Contribution : 3.0956 % ||T1||/||T2|| : 5.5950 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 | 24 | | 0.981971 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.081204 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.037582 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.057697 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.036505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196880 Printed all double excitations greater than 0.035189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3954 % Double Excitation Contribution : 2.6046 % ||T1||/||T2|| : 6.1150 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 | 25 | | 0.973421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043337 | | 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | 0.033067 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.051185 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.051090 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032842 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.032278 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425675 11.583213 Converged root to diff. -0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.707484446257354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9216 % Double Excitation Contribution : 3.0784 % ||T1||/||T2|| : 5.6111 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 | 24 | | 0.982060 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.080907 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | 0.037502 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.057413 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.036361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035090 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.847963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4115757251 11.1995451862 2 0.5888853924 16.0243866671 3 0.8470440190 23.0492402429 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.721583990117608 @@ 2 2 -458.544274322820058 @@ 2 3 -458.286115696211368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1308 % Double Excitation Contribution (+/-): 0.1844 % / 0.6848 % ||T1||/||T2|| : 10.6795 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 | 24 | | 0.990657 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032744 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020575 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.029879 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.018709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4624 % Double Excitation Contribution (+/-): 0.0747 % / 0.4629 % ||T1||/||T2|| : 13.6024 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 | 25 | | 0.970886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.021781 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | 0.015744 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016938 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0148 % Double Excitation Contribution (+/-): 0.1426 % / 0.8426 % ||T1||/||T2|| : 10.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.957666 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021257 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029243 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.026073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019851 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= 0.847044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411576 11.199543 2 0.588886 16.024400 3 0.847044 23.049241 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 -458.286115678188821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1308 % Double Excitation Contribution (+/-): 0.1844 % / 0.6848 % ||T1||/||T2|| : 10.6795 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 | 24 | | 0.990657 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032744 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020575 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.029879 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.018709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4624 % Double Excitation Contribution (+/-): 0.0747 % / 0.4629 % ||T1||/||T2|| : 13.6024 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 | 25 | | 0.970886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.021781 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | 0.015744 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016938 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0148 % Double Excitation Contribution (+/-): 0.1426 % / 0.8426 % ||T1||/||T2|| : 10.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.957667 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021257 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029243 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.026073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019851 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= 0.588886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411688 11.202588 2 0.589061 16.029158 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= 0.589061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411688 11.202588 2 0.589061 16.029156 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.544099045845599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1376 % Double Excitation Contribution (+/-): 0.1829 % / 0.6795 % ||T1||/||T2|| : 10.7215 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 | 24 | | 0.990695 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032581 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020413 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.029684 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.018611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4644 % Double Excitation Contribution (+/-): 0.0744 % / 0.4612 % ||T1||/||T2|| : 13.6275 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 | 25 | | 0.970908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.021725 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | 0.015717 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016919 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014637 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411758 11.204515 Converged root to diff. -0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.721401338636042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1414 % Double Excitation Contribution (+/-): 0.1820 % / 0.6765 % ||T1||/||T2|| : 10.7459 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 | 24 | | 0.990716 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032492 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020328 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.029580 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.018554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018532 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.880271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4254667952 11.5775404325 2 0.6395611870 17.4033451859 3 0.8789747544 23.9181197519 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.707692919989142 @@ 3 2 -458.493598528156269 @@ 3 3 -458.254184960813234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8818 % Double Excitation Contribution : 3.1182 % ||T1||/||T2|| : 5.5740 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 | 26 | | 0.981853 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.036693 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.058073 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.081590 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.037695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196857 Printed all double excitations greater than 0.035317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3846 % Double Excitation Contribution : 2.6154 % ||T1||/||T2|| : 6.1020 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 | 27 | | 0.973362 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | 0.033124 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032874 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043407 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.051318 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051287 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9604 % Double Excitation Contribution : 4.0396 % ||T1||/||T2|| : 4.8739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.962485 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.045245 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.043739 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.041992 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.051433 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.065287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195919 Printed all double excitations greater than 0.040198 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= 0.878975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425467 11.577552 2 0.639562 17.403373 3 0.878975 23.918135 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.254184391169474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8818 % Double Excitation Contribution : 3.1182 % ||T1||/||T2|| : 5.5740 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 | 26 | | 0.981853 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.036693 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.058073 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.081590 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.037695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196857 Printed all double excitations greater than 0.035317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3846 % Double Excitation Contribution : 2.6154 % ||T1||/||T2|| : 6.1020 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 | 27 | | 0.973362 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | 0.033124 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032874 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043407 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.051318 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051287 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9604 % Double Excitation Contribution : 4.0396 % ||T1||/||T2|| : 4.8739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.962486 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.045245 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.043739 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.041992 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.051433 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.065287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195919 Printed all double excitations greater than 0.040198 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= 0.639562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425582 11.580688 2 0.639749 17.408458 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= 0.639749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425582 11.580687 2 0.639749 17.408455 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 -458.493410750035252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9044 % Double Excitation Contribution : 3.0956 % ||T1||/||T2|| : 5.5950 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 | 26 | | 0.981971 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.036505 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.057697 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.081204 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.037582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196880 Printed all double excitations greater than 0.035189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3954 % Double Excitation Contribution : 2.6046 % ||T1||/||T2|| : 6.1150 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 | 27 | | 0.973421 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | 0.033067 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032842 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043337 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.051185 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.051090 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.032278 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425675 11.583213 Converged root to diff. -0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.707484446257354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9216 % Double Excitation Contribution : 3.0784 % ||T1||/||T2|| : 5.6111 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 | 26 | | 0.982060 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.036361 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.057413 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.080907 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | 0.037502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035090 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.847963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4115757251 11.1995451862 2 0.5888853924 16.0243866671 3 0.8470440190 23.0492402429 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.721583990117608 @@ 3 2 -458.544274322820058 @@ 3 3 -458.286115696211368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1308 % Double Excitation Contribution (+/-): 0.1844 % / 0.6848 % ||T1||/||T2|| : 10.6795 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 | 26 | | 0.990657 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.029879 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032744 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.018709 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4624 % Double Excitation Contribution (+/-): 0.0747 % / 0.4629 % ||T1||/||T2|| : 13.6024 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 | 27 | | 0.970886 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | 0.015744 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016938 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.021781 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0148 % Double Excitation Contribution (+/-): 0.1426 % / 0.8426 % ||T1||/||T2|| : 10.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.957666 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021257 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.029243 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.026073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019851 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= 0.847044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411576 11.199543 2 0.588886 16.024400 3 0.847044 23.049241 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 -458.286115678188821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1308 % Double Excitation Contribution (+/-): 0.1844 % / 0.6848 % ||T1||/||T2|| : 10.6795 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 | 26 | | 0.990657 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.029879 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032744 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.018709 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4624 % Double Excitation Contribution (+/-): 0.0747 % / 0.4629 % ||T1||/||T2|| : 13.6024 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 | 27 | | 0.970886 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | 0.015744 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016938 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.021781 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0148 % Double Excitation Contribution (+/-): 0.1426 % / 0.8426 % ||T1||/||T2|| : 10.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.957667 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021257 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.029243 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.026073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019851 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= 0.588886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411688 11.202588 2 0.589061 16.029158 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= 0.589061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411688 11.202588 2 0.589061 16.029156 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.544099045845655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1376 % Double Excitation Contribution (+/-): 0.1829 % / 0.6795 % ||T1||/||T2|| : 10.7215 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 | 26 | | 0.990695 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.029684 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032581 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.018611 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4644 % Double Excitation Contribution (+/-): 0.0744 % / 0.4612 % ||T1||/||T2|| : 13.6275 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 | 27 | | 0.970908 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | 0.015717 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016919 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.021725 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014637 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411758 11.204515 Converged root to diff. -0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.721401338636042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1414 % Double Excitation Contribution (+/-): 0.1820 % / 0.6765 % ||T1||/||T2|| : 10.7459 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 | 26 | | 0.990716 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.029580 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032492 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.018554 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018532 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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= 0.947106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8381704300 22.8077776049 2 0.8391695986 22.8349663636 3 0.9452553634 25.7217068709 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.294989285152383 @@ 4 2 -458.293990116623945 @@ 4 3 -458.187904351747875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1772 % Double Excitation Contribution : 2.8228 % ||T1||/||T2|| : 5.8673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.693327 | | 3 2 | 1 2 | 9 | | 0.693327 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.007799 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.019813 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.007799 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009963 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.009963 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.024389 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.007013 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019813 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.024389 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007013 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015132 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008515 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030410 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030410 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007122 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013246 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022079 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022079 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014420 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008769 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.007217 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010674 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030410 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022079 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007122 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014420 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015132 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013246 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008769 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008515 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.007217 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030410 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022079 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010674 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029577 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.020023 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.024507 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.018147 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.008405 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029577 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029577 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.018147 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.020023 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.006909 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.020023 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.008405 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029577 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.020023 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.024507 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.006909 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.024507 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024507 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021830 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019885 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021830 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.023695 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.011846 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007419 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.013660 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.012896 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.011420 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019885 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.023695 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.008247 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007341 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.008530 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.013660 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021830 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019885 | | 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006767 | | 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006767 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021830 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.023695 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008247 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.012896 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.011420 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019885 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.023695 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011846 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007419 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008530 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.013660 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007341 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.013660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.006721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8085 % Double Excitation Contribution : 3.1915 % ||T1||/||T2|| : 5.5076 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 | 15 | | 0.693680 | | 3 2 | 1 2 | 9 | | 0.693680 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.053720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196783 Printed all double excitations greater than 0.035729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2818 % Double Excitation Contribution : 2.7182 % ||T1||/||T2|| : 5.9824 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 | 16 | | 0.694115 | | 3 2 | 2 2 | 10 | | -0.694115 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.012949 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.012949 | | 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | 0.008916 | | 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | -0.008916 | | 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.016063 | | 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015091 | | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032351 | | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009289 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032351 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.012105 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.025945 | | 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.031050 | | 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.031050 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032351 | | 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.031050 | | 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.016063 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.012105 | | 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015091 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.025945 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032351 | | 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.031050 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009289 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.012400 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.017035 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.007622 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013604 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.012400 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.012400 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.017035 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.017035 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.012400 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.017035 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.007622 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013604 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.007622 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.007622 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013604 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013604 | | 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023308 | | 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024511 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.011154 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.022973 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.013321 | | 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.011895 | | 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023308 | | 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.007021 | | 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | -0.006916 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.008873 | | 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | 0.014982 | | 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | 0.011894 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.010122 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008103 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.011154 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.009416 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009024 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.021559 | | 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024511 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.006640 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.008873 | | 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012527 | | 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013280 | | 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | 0.020361 | | 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023308 | | 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024511 | | 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007657 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.011154 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.009416 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.010122 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008103 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.011154 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.022973 | | 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007657 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.013321 | | 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.011895 | | 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023308 | | 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.007021 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.006640 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.008873 | | 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | -0.020361 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009024 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.021559 | | 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024511 | | 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | 0.006916 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.008873 | | 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | -0.014982 | | 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012527 | | 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013280 | | 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | -0.011894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197263 Printed all double excitations greater than 0.006595 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= 0.945255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838172 22.807815 2 0.839171 22.835016 3 0.945257 25.721745 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 -458.187902954907827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1772 % Double Excitation Contribution : 2.8228 % ||T1||/||T2|| : 5.8673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.693327 | | 3 2 | 1 2 | 9 | | 0.693327 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.007799 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.019813 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.007799 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009963 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.009963 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.024389 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.007013 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019813 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.024389 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007013 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015132 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008515 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030410 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030410 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007122 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013246 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022079 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022079 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014420 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008769 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.007217 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010674 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030410 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022079 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007122 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014420 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015132 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013246 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008769 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008515 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.007217 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030410 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022079 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010674 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029577 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.020023 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.024507 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.018147 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.008405 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029577 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029577 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.018147 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.020023 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.006909 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.020023 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.008405 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029577 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.020023 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.024507 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.006909 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.024507 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024507 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021830 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019885 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021830 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.023695 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.011846 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007419 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.013660 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.012896 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.011420 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019885 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.023695 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.008247 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007341 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.008530 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.013660 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021830 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019885 | | 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006767 | | 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006767 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021830 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.023695 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008247 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.012896 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.011420 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019885 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.023695 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011846 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007419 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008530 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.013660 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007341 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.013660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.006721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8085 % Double Excitation Contribution : 3.1915 % ||T1||/||T2|| : 5.5076 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 | 15 | | 0.693680 | | 3 2 | 1 2 | 9 | | 0.693680 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.053720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196783 Printed all double excitations greater than 0.035729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2818 % Double Excitation Contribution : 2.7182 % ||T1||/||T2|| : 5.9824 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 | 16 | | 0.694115 | | 3 2 | 2 2 | 10 | | -0.694116 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.012949 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.012949 | | 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | 0.008916 | | 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | -0.008916 | | 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.016063 | | 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015091 | | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032351 | | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009289 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032351 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.012105 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.025945 | | 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.031050 | | 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.031050 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032351 | | 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.031050 | | 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.016063 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.012105 | | 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015091 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.025945 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032351 | | 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.031050 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009289 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.012400 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.017035 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.007622 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013603 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.012400 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.012400 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.017035 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.017035 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.012400 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.017035 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.007622 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013603 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.007622 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.007622 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013603 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013603 | | 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023308 | | 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024511 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.011154 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.022973 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.013321 | | 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.011895 | | 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023308 | | 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.007021 | | 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | -0.006916 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.008873 | | 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | 0.014982 | | 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | 0.011894 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.010122 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008103 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.011154 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.009417 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009024 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.021559 | | 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024511 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.006640 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.008873 | | 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012527 | | 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013280 | | 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | 0.020361 | | 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023308 | | 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024511 | | 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007657 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.011154 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.009416 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.010122 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008103 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.011154 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.022973 | | 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007657 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.013321 | | 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.011895 | | 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023308 | | 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.007021 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.006640 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.008873 | | 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | -0.020361 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009024 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.021559 | | 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024511 | | 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | 0.006916 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.008873 | | 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | -0.014982 | | 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012527 | | 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013280 | | 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | -0.011894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197263 Printed all double excitations greater than 0.006595 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= 0.839171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838254 22.810050 2 0.839278 22.837913 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= 0.839278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838254 22.810048 2 0.839278 22.837910 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.293881941657844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1827 % Double Excitation Contribution : 2.8173 % ||T1||/||T2|| : 5.8732 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 | 15 | | -0.693351 | | 3 2 | 1 2 | 9 | | 0.693351 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.007795 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.019805 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.007795 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009951 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.009951 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.024371 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.007013 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019805 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.024371 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007013 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015121 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008508 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030396 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030396 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007107 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013228 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022065 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022065 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014416 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008760 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.007214 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010671 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030396 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022065 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007107 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014416 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015121 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013228 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008760 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008508 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.007214 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030396 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022065 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010671 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029553 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019997 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.024499 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.017968 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.008380 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029553 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029553 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.017968 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019997 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.006893 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019997 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.008380 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029553 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019997 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.024499 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.006893 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.024499 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024499 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021813 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019865 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021813 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.023672 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.011840 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007410 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.013652 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.012867 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.011413 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019865 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.023672 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.008234 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007315 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.008522 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.013652 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021813 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019865 | | 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006756 | | 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006756 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021813 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.023672 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008234 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.012867 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.011413 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019865 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.023672 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011840 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007410 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008522 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.013652 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007315 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.013652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.006714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8316 % Double Excitation Contribution : 3.1684 % ||T1||/||T2|| : 5.5283 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 | 15 | | 0.693768 | | 3 2 | 1 2 | 9 | | 0.693768 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.052590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035600 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.838254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838255 22.810068 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.294905126791662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1827 % Double Excitation Contribution : 2.8173 % ||T1||/||T2|| : 5.8732 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 | 15 | | -0.693351 | | 3 2 | 1 2 | 9 | | 0.693351 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.007795 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.019805 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.007795 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009951 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.009951 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.024371 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.007013 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019805 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.024371 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007013 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015121 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008508 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030396 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030396 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007107 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013228 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022065 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022065 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014416 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008760 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.007214 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010671 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030396 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022065 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007107 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014416 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015121 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013228 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008760 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008508 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.007214 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030396 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022065 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010671 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029553 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019997 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.024499 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.017968 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.008380 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029553 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029553 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.017968 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019997 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.006893 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019997 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.008380 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029553 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019997 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.024499 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.006893 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.024499 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024499 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021813 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019865 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021813 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.023672 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.011840 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007410 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.013652 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.012867 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.011413 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019865 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.023672 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | 0.008234 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007315 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | 0.008522 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.013652 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021813 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019865 | | 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006756 | | 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006756 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021813 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.023672 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008234 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.012867 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.011413 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019865 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.023672 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011840 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007410 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008522 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.013652 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007315 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.013652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.006714 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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= 0.906477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8033693241 21.8607913415 2 0.8387077742 22.8223994824 3 0.9048287798 24.6216435704 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.329790391047027 @@ 4 2 -458.294451941024590 @@ 4 3 -458.228330935416807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3629 % Double Excitation Contribution (+/-): 0.0955 % / 0.5417 % ||T1||/||T2|| : 12.4884 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 | 15 | | 0.699391 | | 3 2 | 1 2 | 9 | | 0.699391 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003633 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.009456 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003633 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004811 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004525 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004811 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011372 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003389 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004525 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009456 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.011372 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.003389 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008809 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006659 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007561 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006440 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004925 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014868 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003331 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003553 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006472 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005735 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008147 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003684 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004644 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.011012 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007114 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003617 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003812 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003876 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005121 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004925 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014868 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003553 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004644 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.011012 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003331 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007114 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008809 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006472 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003617 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006659 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005735 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003812 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007561 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008147 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003876 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006440 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005121 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003684 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007521 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003272 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004606 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004803 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.009289 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004755 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015106 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007521 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.009289 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010107 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003720 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004755 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003272 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.013238 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015106 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010107 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.007349 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.012202 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004606 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003720 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008989 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.012202 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004803 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003968 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004351 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011035 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.012587 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003549 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003706 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004354 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003615 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003320 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006216 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006413 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006599 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009882 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.006102 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.005038 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004415 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003210 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006933 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | 0.003254 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.004043 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006639 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004126 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003244 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003932 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003306 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005307 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004126 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003244 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003932 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003306 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003968 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004351 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011035 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.006102 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.005038 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003320 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006216 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006413 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006599 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009882 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.012587 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003549 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.003706 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005307 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004354 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.004043 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006639 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004415 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003210 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006933 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | 0.003254 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9365 % Double Excitation Contribution (+/-): 0.1473 % / 0.9162 % ||T1||/||T2|| : 9.6452 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 | 15 | | 0.700094 | | 3 2 | 1 2 | 9 | | -0.700094 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.039695 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.022954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4621 % Double Excitation Contribution (+/-): 0.0664 % / 0.4715 % ||T1||/||T2|| : 13.5982 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 | 16 | | 0.695709 | | 3 2 | 2 2 | 10 | | 0.695709 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016569 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014668 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= 0.904829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803370 21.860817 2 0.838709 22.822426 3 0.904830 24.621669 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.228329995723072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3629 % Double Excitation Contribution (+/-): 0.0955 % / 0.5417 % ||T1||/||T2|| : 12.4884 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 | 15 | | 0.699391 | | 3 2 | 1 2 | 9 | | 0.699391 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003633 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.009456 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003633 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004811 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004525 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004811 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011372 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003389 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004525 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009456 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.011372 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.003389 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008809 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006659 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007561 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006440 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004925 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014868 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003331 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003553 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006472 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005735 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008147 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003684 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004644 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.011012 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007114 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003617 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003812 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003876 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005121 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004925 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014868 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003553 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004644 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.011012 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003331 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007114 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008809 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006472 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003617 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006659 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005735 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003812 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007561 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008147 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003876 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006440 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005121 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003684 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007521 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003272 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004606 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004803 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.009289 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004755 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015106 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007521 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.009289 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010107 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003720 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004755 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003272 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.013238 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015106 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010107 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.007349 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.012202 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004606 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003720 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008989 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.012202 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004803 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003968 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004351 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011035 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.012587 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003549 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003706 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004354 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003615 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003320 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006216 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006413 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006599 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009882 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.006102 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.005038 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004415 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003210 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006933 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | 0.003254 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.004043 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006639 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004126 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003244 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003932 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003306 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005307 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004126 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003244 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003932 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003306 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003968 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004351 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011035 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.006102 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.005038 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003320 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006216 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006413 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006599 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009882 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.012587 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003549 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.003706 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005307 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004354 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.004043 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006639 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004415 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003210 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006933 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | 0.003254 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9365 % Double Excitation Contribution (+/-): 0.1473 % / 0.9162 % ||T1||/||T2|| : 9.6452 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 | 15 | | 0.700094 | | 3 2 | 1 2 | 9 | | -0.700094 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.039695 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.022954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4621 % Double Excitation Contribution (+/-): 0.0664 % / 0.4715 % ||T1||/||T2|| : 13.5982 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 | 16 | | 0.695710 | | 3 2 | 2 2 | 10 | | 0.695710 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016569 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014668 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= 0.838709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803422 21.862228 2 0.838779 22.824345 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.294380452374185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3637 % Double Excitation Contribution (+/-): 0.0954 % / 0.5410 % ||T1||/||T2|| : 12.4959 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 | 15 | | 0.699395 | | 3 2 | 1 2 | 9 | | 0.699395 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003631 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.009449 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003631 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004807 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004522 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004807 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011366 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003390 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004522 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009449 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.011366 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.003390 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008802 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006656 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007555 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006438 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004922 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014860 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003330 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003553 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006463 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005730 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008143 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003686 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004642 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.011008 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007105 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003615 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003809 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003876 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005117 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004922 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014860 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003553 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004642 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.011008 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003330 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007105 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008802 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006463 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003615 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006656 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005730 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003809 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007555 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008143 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003876 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006438 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005117 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003686 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007524 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003270 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004606 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004801 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.009274 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004752 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015082 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007524 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.009274 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010097 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003717 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004752 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003270 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.013235 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015082 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010097 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.007345 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.012197 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004606 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003717 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008983 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.012197 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004801 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003965 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004348 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011031 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.012580 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003548 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003708 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004353 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003614 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003314 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006210 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006411 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006597 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009879 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.006100 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.005035 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004418 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003204 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006930 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | 0.003252 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.004041 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006638 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004125 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003242 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003930 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003304 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005304 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004125 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003242 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003930 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003304 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003965 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004348 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011031 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.006100 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.005035 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003314 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006210 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006411 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006597 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009879 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.012580 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003548 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.003708 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005304 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004353 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.004041 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006638 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004418 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003204 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006930 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | 0.003252 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9452 % Double Excitation Contribution (+/-): 0.1466 % / 0.9081 % ||T1||/||T2|| : 9.6855 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 | 15 | | 0.700134 | | 3 2 | 1 2 | 9 | | -0.700134 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.038952 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.022828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020540 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.803422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803441 21.862746 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.329718550558425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3637 % Double Excitation Contribution (+/-): 0.0954 % / 0.5410 % ||T1||/||T2|| : 12.4959 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 | 15 | | 0.699395 | | 3 2 | 1 2 | 9 | | 0.699395 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003631 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.009449 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003631 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004807 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.004522 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004807 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011366 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003390 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.004522 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009449 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.011366 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.003390 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008802 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006656 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007555 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006438 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004922 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014860 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003330 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003553 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006463 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005730 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008143 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003686 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004642 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.011008 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007105 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003615 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003809 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003876 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005117 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004922 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014860 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003553 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004642 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.011008 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003330 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007105 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008802 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006463 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003615 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006656 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005730 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003809 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007555 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008143 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003876 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006438 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005117 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003686 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007524 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003270 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004606 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004801 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.009274 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004752 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015082 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007524 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.009274 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010097 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003717 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004752 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.003270 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.013235 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015082 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010097 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.007345 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.012197 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.004606 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003717 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | -0.008983 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.012197 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004801 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003965 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004348 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011031 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.012580 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003548 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003708 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004353 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003614 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003314 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006210 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006411 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006597 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009879 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.006100 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.005035 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004418 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003204 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006930 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | 0.003252 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.004041 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006638 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004125 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003242 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003930 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003304 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005304 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004125 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003242 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003930 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003304 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003965 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004348 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011031 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.006100 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.005035 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003314 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006210 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006411 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006597 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009879 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.012580 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.003548 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | 0.003708 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005304 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004353 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | -0.004041 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006638 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004418 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003204 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006930 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | 0.003252 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003191 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -458.9642442840 Total MP2 energy: -459.1168311445 Total CC2 energy: -459.1171828270 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6175925 | 16.80555 | 135545.875 | 97.01 | | ^1A1 | 2 | 0.8255206 | 22.46356 | 181180.825 | 97.85 | | ^1A1 | 3 | 0.8464536 | 23.03317 | 185775.080 | 98.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.6030840 | 16.41075 | 132361.631 | 99.13 | | ^3A1 | 2 | 0.7336137 | 19.96264 | 161009.590 | 99.67 | | ^3A1 | 3 | 0.7803322 | 21.23392 | 171263.128 | 99.61 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4296019 | 11.69006 | 94286.717 | 98.03 | | ^1B1 | 2 | 0.6450217 | 17.55193 | 141565.890 | 98.56 | | ^1B1 | 3 | 0.8892867 | 24.19872 | 195175.863 | 98.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4149187 | 11.29051 | 91064.126 | 99.40 | | ^3B1 | 2 | 0.5924592 | 16.12164 | 130029.768 | 99.67 | | ^3B1 | 3 | 0.8555984 | 23.28202 | 187782.137 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4296019 | 11.69006 | 94286.717 | 98.03 | | ^1B2 | 2 | 0.6450217 | 17.55193 | 141565.890 | 98.56 | | ^1B2 | 3 | 0.8892867 | 24.19872 | 195175.863 | 98.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4149187 | 11.29051 | 91064.126 | 99.40 | | ^3B2 | 2 | 0.5924592 | 16.12164 | 130029.768 | 99.67 | | ^3B2 | 3 | 0.8555984 | 23.28202 | 187782.137 | 99.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8459967 | 23.02074 | 185674.804 | 98.64 | | ^1A2 | 2 | 0.8464536 | 23.03317 | 185775.085 | 98.61 | | ^1A2 | 3 | 0.9530470 | 25.93373 | 209169.635 | 98.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8088167 | 22.00902 | 177514.735 | 99.65 | | ^3A2 | 2 | 0.8481445 | 23.07919 | 186146.194 | 99.59 | | ^3A2 | 3 | 0.9100670 | 24.76418 | 199736.608 | 99.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.4995903713 2 ^1A1 -458.2916622409 3 ^1A1 -458.2707292715 1 ^3A1 -458.5140988548 2 ^3A1 -458.3835691515 3 ^3A1 -458.3368505926 1 ^1B1 -458.6875809305 2 ^1B1 -458.4721611676 3 ^1B1 -458.2278961522 1 ^3B1 -458.7022641361 2 ^3B1 -458.5247236058 3 ^3B1 -458.2615844491 1 ^1B2 -458.6875809305 2 ^1B2 -458.4721611676 3 ^1B2 -458.2278961522 1 ^3B2 -458.7022641361 2 ^3B2 -458.5247236058 3 ^3B2 -458.2615844491 1 ^1A2 -458.2711861632 2 ^1A2 -458.2707292507 3 ^1A2 -458.1641358346 1 ^3A2 -458.3083661748 2 ^3A2 -458.2690383544 3 ^3A2 -458.2071158713 Total SCF energy: -458.9642442840 Total RSTAR energy: -459.1171828270 Total CCSD energy: -459.1309610461 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6071517 | 16.52144 | 133254.403 | 95.08 | | ^1A1 | 2 | 0.8148637 | 22.17357 | 178841.910 | 95.78 | | ^1A1 | 3 | 0.8415077 | 22.89859 | 184689.585 | 97.61 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5940011 | 16.16359 | 130368.170 | 98.67 | | ^3A1 | 2 | 0.7294867 | 19.85034 | 160103.815 | 99.40 | | ^3A1 | 3 | 0.7761056 | 21.11891 | 170335.500 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4263884 | 11.60262 | 93581.428 | 97.16 | | ^1B1 | 2 | 0.6414756 | 17.45544 | 140787.616 | 97.54 | | ^1B1 | 3 | 0.8802713 | 23.95340 | 193197.213 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4123696 | 11.22115 | 90504.655 | 99.21 | | ^3B1 | 2 | 0.5903471 | 16.06416 | 129566.218 | 99.49 | | ^3B1 | 3 | 0.8479630 | 23.07425 | 186106.365 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4263884 | 11.60262 | 93581.428 | 97.16 | | ^1B2 | 2 | 0.6414756 | 17.45544 | 140787.616 | 97.54 | | ^1B2 | 3 | 0.8802713 | 23.95340 | 193197.213 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4123696 | 11.22115 | 90504.655 | 99.21 | | ^3B2 | 2 | 0.5903471 | 16.06416 | 129566.218 | 99.49 | | ^3B2 | 3 | 0.8479630 | 23.07425 | 186106.365 | 99.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8401890 | 22.86270 | 184400.160 | 97.34 | | ^1A2 | 2 | 0.8415076 | 22.89859 | 184689.574 | 97.24 | | ^1A2 | 3 | 0.9471059 | 25.77206 | 207865.721 | 97.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8053670 | 21.91515 | 176757.625 | 99.41 | | ^3A2 | 2 | 0.8409761 | 22.88412 | 184572.912 | 99.14 | | ^3A2 | 3 | 0.9064770 | 24.66649 | 198948.700 | 99.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.5238093071 2 ^1A1 -458.3160973415 3 ^1A1 -458.2894533711 1 ^3A1 -458.5369599533 2 ^3A1 -458.4014743834 3 ^3A1 -458.3548553971 1 ^1B1 -458.7045726838 2 ^1B1 -458.4894854627 3 ^1B1 -458.2506897660 1 ^3B1 -458.7185914928 2 ^3B1 -458.5406139151 3 ^3B1 -458.2829980463 1 ^1B2 -458.7045726838 2 ^1B2 -458.4894854627 3 ^1B2 -458.2506897660 1 ^3B2 -458.7185914928 2 ^3B2 -458.5406139151 3 ^3B2 -458.2829980463 1 ^1A2 -458.2907720907 2 ^1A2 -458.2894534210 3 ^1A2 -458.1838551251 1 ^3A2 -458.3255940408 2 ^3A2 -458.2899849723 3 ^3A2 -458.2244840621 Total SCF energy: -458.9642442840 Total RSTAR energy: -459.1309610461 Total CC3 energy: -459.1331597152 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6064040 | 16.50109 | 133090.300 | 94.50 | | ^1A1 | 2 | 0.8137898 | 22.14435 | 178606.218 | 95.44 | | ^1A1 | 3 | 0.8392773 | 22.83790 | 184200.079 | 97.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5934704 | 16.14915 | 130251.705 | 98.51 | | ^3A1 | 2 | 0.7284708 | 19.82270 | 159880.852 | 99.36 | | ^3A1 | 3 | 0.7749387 | 21.08715 | 170079.382 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4256753 | 11.58321 | 93424.922 | 96.92 | | ^1B1 | 2 | 0.6397490 | 17.40845 | 140408.667 | 97.40 | | ^1B1 | 3 | 0.8789753 | 23.91814 | 192912.783 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4117584 | 11.20452 | 90370.517 | 99.14 | | ^3B1 | 2 | 0.5890607 | 16.02916 | 129283.872 | 99.46 | | ^3B1 | 3 | 0.8470440 | 23.04924 | 185904.676 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4256753 | 11.58321 | 93424.922 | 96.92 | | ^1B2 | 2 | 0.6397490 | 17.40845 | 140408.667 | 97.40 | | ^1B2 | 3 | 0.8789753 | 23.91814 | 192912.783 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4117584 | 11.20452 | 90370.517 | 99.14 | | ^3B2 | 2 | 0.5890607 | 16.02916 | 129283.872 | 99.46 | | ^3B2 | 3 | 0.8470440 | 23.04924 | 185904.676 | 99.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8382546 | 22.81007 | 183975.615 | 97.18 | | ^1A2 | 2 | 0.8392778 | 22.83791 | 184200.178 | 96.83 | | ^1A2 | 3 | 0.9452568 | 25.72174 | 207459.877 | 97.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8034412 | 21.86275 | 176334.952 | 99.36 | | ^3A2 | 2 | 0.8387793 | 22.82434 | 184090.768 | 98.95 | | ^3A2 | 3 | 0.9048297 | 24.62167 | 198587.167 | 99.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.5267556820 2 ^1A1 -458.3193699015 3 ^1A1 -458.2938823950 1 ^3A1 -458.5396892744 2 ^3A1 -458.4046889479 3 ^3A1 -458.3582210239 1 ^1B1 -458.7074844463 2 ^1B1 -458.4934107500 3 ^1B1 -458.2541843912 1 ^3B1 -458.7214013386 2 ^3B1 -458.5440990458 3 ^3B1 -458.2861156782 1 ^1B2 -458.7074844463 2 ^1B2 -458.4934107500 3 ^1B2 -458.2541843912 1 ^3B2 -458.7214013386 2 ^3B2 -458.5440990458 3 ^3B2 -458.2861156782 1 ^1A2 -458.2949051268 2 ^1A2 -458.2938819417 3 ^1A2 -458.1879029549 1 ^3A2 -458.3297185506 2 ^3A2 -458.2943804524 3 ^3A2 -458.2283299957 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 287.384 86.704 Date and time (Linux) : Thu Jan 16 08:14:23 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 48 seconds Total wall time used in DALTON: 1 minute 27 seconds Date and time (Linux) : Thu Jan 16 08:14:23 2020 Host name : nazare094.cluster