************************************************************************ *************** 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 08:34:32 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.05602657 Isotope 1 1 : 0.00000000 0.00000000 -1.94397343 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9439734263 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0560265737 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.097255 0.000000 1.000000 0.000000 IC 1.097255 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 460584.68 MHz ( 15.363451 cm-1) @ Nuclear repulsion energy : 8.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.99152167 -2.52019655 -8.40647083 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884487 -10.694054 -8.073738 -2.548824 -0.689252 -0.266734 -0.222224 -0.079826 -0.017009 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 08:34:33 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.919261652 1.63D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002609 @ MULPOP H 0.21; Cl -0.21; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.055463338 3.36D-01 -1.36D-01 5 2 2 0 Virial theorem: -V/T = 1.998070 @ MULPOP H 0.14; Cl -0.14; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.063776917 8.92D-02 -8.31D-03 5 2 2 0 Virial theorem: -V/T = 1.999125 @ MULPOP H 0.13; Cl -0.13; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.064611712 2.05D-02 -8.35D-04 5 2 2 0 Virial theorem: -V/T = 1.998883 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 5 -460.064678201 2.78D-03 -6.65D-05 5 2 2 0 Virial theorem: -V/T = 1.998895 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 6 -460.064679378 4.74D-04 -1.18D-06 5 2 2 0 Virial theorem: -V/T = 1.998898 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 7 -460.064679411 1.32D-04 -3.38D-08 5 2 2 0 Virial theorem: -V/T = 1.998898 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 8 -460.064679414 3.49D-05 -2.80D-09 5 2 2 0 Virial theorem: -V/T = 1.998898 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 9 -460.064679414 2.92D-06 -1.55D-10 5 2 2 0 Virial theorem: -V/T = 1.998898 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 10 -460.064679414 4.18D-07 -6.82D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.064679414339 4.18D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.83411061 -10.56723544 -8.03572408 -1.16949477 -0.66787329 0.14862238 0.31781534 0.39260974 0.60012905 0.65326759 0.98191430 1.44123530 1.62673305 1.71180510 2.23196077 2.33046504 2.33260210 2.43251426 3.51373095 3.75135303 4.15738515 4.55427614 5.22314023 5.57178809 7.57648093 2 B1 -8.03128585 -0.48185587 0.43035642 0.57301433 1.15144245 1.73081781 2.17219825 2.40240999 2.69679877 4.01288223 4.37200655 4.81969619 3 B2 -8.03128585 -0.48185587 0.43035642 0.57301433 1.15144245 1.73081781 2.17219825 2.40240999 2.69679877 4.01288223 4.37200655 4.81969619 4 A2 0.65326759 2.23196077 2.33260210 3.75135303 E(LUMO) : 0.14862238 au (symmetry 1) - E(HOMO) : -0.48185587 au (symmetry 2) ------------------------------------------ gap : 0.63047826 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.117 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.064679414339 @ Nuclear repulsion: 8.500000000000 @ Electronic energy: -468.564679414339 @ Final gradient norm: 0.000000418050 Date and time (Linux) : Thu Jan 16 08:34:33 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 0.0014 0.0032 -0.5689 0.6877 -0.2914 -0.0031 2 H :s -0.0000 -0.0018 -0.0020 0.1741 -0.0944 0.0123 1.8317 3 H :s -0.0000 0.0001 -0.0009 0.2060 -0.2210 -2.5194 0.0468 4 H :pz -0.0000 -0.0001 0.0003 -0.0180 0.0141 -0.0006 0.0218 5 H :pz -0.0000 -0.0007 0.0000 -0.0120 0.0083 -0.2388 0.1058 6 H :dxx 0.0000 -0.0000 -0.0001 -0.0003 -0.0024 -0.0179 -0.0661 7 H :dyy 0.0000 -0.0000 -0.0001 -0.0003 -0.0024 -0.0179 -0.0661 8 H :dzz -0.0000 -0.0002 0.0002 -0.0033 -0.0007 -0.0419 -0.0544 9 Cl :s -1.0000 -0.0007 -0.0002 0.0027 -0.0005 -0.0137 0.0051 10 Cl :s 0.0002 0.9948 -0.0050 0.0282 -0.0104 -0.0770 0.0266 11 Cl :s 0.0005 -0.0096 0.0019 -0.8438 -0.3771 0.1239 -0.0535 12 Cl :s 0.0000 0.0058 0.0014 -0.0095 0.0130 -0.2273 0.1106 13 Cl :s -0.0002 -0.0036 -0.0014 0.0497 -0.1908 2.8155 -1.4724 14 Cl :pz 0.0000 -0.0051 -1.0064 -0.0282 0.0483 0.0915 -0.2033 15 Cl :pz -0.0001 -0.0042 -0.0251 0.1195 -0.6768 0.0657 -0.6647 16 Cl :pz 0.0000 0.0005 0.0086 0.0229 -0.0500 -0.1853 0.3199 17 Cl :pz 0.0000 0.0019 0.0115 -0.0304 0.0681 -1.1872 1.7547 18 Cl :dxx -0.0001 0.0009 -0.0004 0.0032 -0.0125 -0.0234 -0.0275 19 Cl :dyy -0.0001 0.0009 -0.0004 0.0032 -0.0125 -0.0234 -0.0275 20 Cl :dzz -0.0001 0.0017 0.0002 -0.0197 0.0324 -0.0206 0.0963 21 Cl :dxx -0.0000 0.0022 0.0001 -0.0016 -0.0021 -0.2161 0.0639 22 Cl :dyy -0.0000 0.0022 0.0001 -0.0016 -0.0021 -0.2161 0.0639 23 Cl :dzz -0.0000 0.0022 0.0003 -0.0128 0.0315 -0.1064 0.1057 24 Cl :fxxz 0.0000 0.0003 0.0021 -0.0015 0.0014 -0.0242 0.0509 25 Cl :fyyz 0.0000 0.0003 0.0021 -0.0015 0.0014 -0.0242 0.0509 26 Cl :fzzz 0.0000 0.0001 0.0018 0.0030 -0.0070 -0.0437 0.0512 Orbital 8 9 10 11 12 13 14 1 H :s 0.0486 -0.0722 0.0000 0.9604 0.7805 4.8672 1.1292 2 H :s 0.1818 1.2639 -0.0000 -3.4264 3.4625 -4.4319 3.7247 3 H :s 0.9295 3.1866 -0.0000 -0.1462 -0.9824 -1.4294 1.3519 4 H :pz 0.0053 0.0838 -0.0000 -0.0719 0.0147 -0.0242 -0.0135 5 H :pz -0.0578 1.1076 -0.0000 0.3212 1.8302 -0.1999 3.0357 6 H :dxx -0.0107 -0.0003 -0.0015 0.0868 0.0344 0.3289 0.0196 7 H :dyy -0.0107 -0.0003 0.0015 0.0868 0.0344 0.3289 0.0196 8 H :dzz -0.0147 0.0992 -0.0000 0.0926 0.1100 0.2553 0.1719 9 Cl :s 0.0338 0.0255 0.0000 -0.0014 0.0765 0.0053 -0.1967 10 Cl :s 0.1398 0.1300 0.0000 0.0202 0.8546 -0.0131 -1.4862 11 Cl :s 0.4620 0.5517 0.0000 0.1487 2.8130 -0.2373 -3.6899 12 Cl :s 1.3815 1.2118 -0.0000 -0.3860 -2.9644 0.2024 0.9120 13 Cl :s -6.7072 -8.6180 -0.0000 2.3614 6.2377 -0.3357 -4.6398 14 Cl :pz 0.5867 -0.4007 -0.0000 -0.1748 1.0243 2.0031 -0.3536 15 Cl :pz 2.4532 -1.9307 -0.0000 -0.7479 3.9750 6.6528 -0.4132 16 Cl :pz -0.8292 0.7387 0.0000 0.2143 -0.9874 -3.0853 1.3355 17 Cl :pz -1.1018 3.2829 0.0000 -0.8175 -1.2143 -2.9581 1.9919 18 Cl :dxx 0.2026 0.1888 -0.0814 -0.1085 -0.5250 -0.0280 0.1586 19 Cl :dyy 0.2026 0.1888 0.0814 -0.1085 -0.5250 -0.0280 0.1586 20 Cl :dzz 0.2443 0.0780 -0.0000 0.0353 -0.4851 0.2044 0.1067 21 Cl :dxx 1.0015 1.0995 -0.4467 -0.5901 -1.9561 0.3149 1.0265 22 Cl :dyy 1.0015 1.0995 0.4467 -0.5901 -1.9561 0.3149 1.0265 23 Cl :dzz 1.1036 0.4154 -0.0000 0.4522 -3.0957 -0.3490 -0.2973 24 Cl :fxxz -0.0932 0.0942 0.0051 0.0139 0.0060 -0.2805 0.3059 25 Cl :fyyz -0.0932 0.0942 -0.0051 0.0139 0.0060 -0.2805 0.3059 26 Cl :fzzz -0.0940 0.1736 0.0000 -0.0133 0.0640 -0.4256 0.3698 Orbital 15 6 H :dxx 0.0195 7 H :dyy -0.0195 18 Cl :dxx 0.6154 19 Cl :dyy -0.6154 21 Cl :dxx -0.4372 22 Cl :dyy 0.4372 24 Cl :fxxz -0.0361 25 Cl :fyyz 0.0361 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0097 -0.0046 0.0283 -0.0943 -0.0056 0.1707 2 H :px -0.0001 -0.0282 0.0603 -0.4595 1.7117 -0.1686 0.1031 3 H :dxz -0.0001 -0.0041 0.0095 -0.0012 0.0884 -0.0020 0.1216 4 Cl :px 1.0058 0.0123 1.2683 0.1955 -0.3514 3.9253 0.0461 5 Cl :px 0.0191 -0.9314 4.9859 0.7678 -1.3233 12.4165 0.1156 6 Cl :px -0.0082 -0.0157 -1.7787 -0.2667 0.4488 -6.0508 -0.0861 7 Cl :px -0.0090 -0.0383 -3.3804 -0.2308 0.0698 -5.4396 -0.0706 8 Cl :dxz -0.0006 0.0086 -0.0139 0.1666 0.1035 0.0096 -1.1041 9 Cl :dxz 0.0002 0.0110 0.0025 0.5957 1.1815 -0.1149 0.9413 10 Cl :fxxx -0.0015 -0.0010 -0.1983 -0.0282 0.0355 -0.7114 -0.0560 11 Cl :fxyy -0.0015 -0.0010 -0.1983 -0.0282 0.0355 -0.7114 -0.0560 12 Cl :fxzz -0.0013 -0.0054 -0.2008 -0.0218 -0.0148 -0.7389 0.1172 Orbital 8 9 10 11 12 1 H :px 0.0000 0.1295 1.1816 -0.2667 0.6141 2 H :px -0.0000 -1.1367 -0.9953 0.3867 0.9717 3 H :dxz -0.0000 -0.1266 -0.4782 0.2009 1.5182 4 Cl :px -0.0000 0.5204 -0.5673 -2.9731 0.1360 5 Cl :px 0.0000 1.6744 -2.4145 -12.2627 0.6189 6 Cl :px 0.0000 -0.7609 0.7749 3.7376 -0.2798 7 Cl :px -0.0000 -0.4168 1.1730 4.8793 -0.3827 8 Cl :dxz -0.0000 0.4726 0.0214 0.0119 0.5952 9 Cl :dxz 0.0000 -0.9893 -0.3028 0.1781 0.7543 10 Cl :fxxx -0.2041 -0.2324 0.2662 1.0463 -0.0301 11 Cl :fxyy 0.6124 -0.2324 0.2662 1.0463 -0.0301 12 Cl :fxzz -0.0000 0.6612 0.1473 0.9940 -0.8363 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0097 -0.0046 0.0283 -0.0943 -0.0056 0.1707 2 H :py -0.0001 -0.0282 0.0603 -0.4595 1.7117 -0.1686 0.1031 3 H :dyz -0.0001 -0.0041 0.0095 -0.0012 0.0884 -0.0020 0.1216 4 Cl :py 1.0058 0.0123 1.2683 0.1955 -0.3514 3.9253 0.0461 5 Cl :py 0.0191 -0.9314 4.9859 0.7678 -1.3233 12.4165 0.1156 6 Cl :py -0.0082 -0.0157 -1.7787 -0.2667 0.4488 -6.0508 -0.0861 7 Cl :py -0.0090 -0.0383 -3.3804 -0.2308 0.0698 -5.4396 -0.0706 8 Cl :dyz -0.0006 0.0086 -0.0139 0.1666 0.1035 0.0096 -1.1041 9 Cl :dyz 0.0002 0.0110 0.0025 0.5957 1.1815 -0.1149 0.9413 10 Cl :fxxy -0.0015 -0.0010 -0.1983 -0.0282 0.0355 -0.7114 -0.0560 11 Cl :fyyy -0.0015 -0.0010 -0.1983 -0.0282 0.0355 -0.7114 -0.0560 12 Cl :fyzz -0.0013 -0.0054 -0.2008 -0.0218 -0.0148 -0.7389 0.1172 Orbital 8 9 10 11 12 1 H :py 0.0000 0.1295 1.1816 -0.2667 0.6141 2 H :py -0.0000 -1.1367 -0.9953 0.3867 0.9717 3 H :dyz 0.0000 -0.1266 -0.4782 0.2009 1.5182 4 Cl :py -0.0000 0.5204 -0.5673 -2.9731 0.1360 5 Cl :py 0.0000 1.6744 -2.4145 -12.2627 0.6189 6 Cl :py 0.0000 -0.7609 0.7749 3.7376 -0.2798 7 Cl :py 0.0000 -0.4168 1.1730 4.8793 -0.3827 8 Cl :dyz 0.0000 0.4726 0.0214 0.0119 0.5952 9 Cl :dyz -0.0000 -0.9893 -0.3028 0.1781 0.7543 10 Cl :fxxy 0.6124 -0.2324 0.2662 1.0463 -0.0301 11 Cl :fyyy -0.2041 -0.2324 0.2662 1.0463 -0.0301 12 Cl :fyzz 0.0000 0.6612 0.1473 0.9940 -0.8363 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0031 -0.0390 -0.1901 1.0758 2 Cl :dxy 0.1628 -1.2309 0.1129 -0.0198 3 Cl :dxy 0.8935 0.8745 -0.0281 -0.2118 4 Cl :fxyz -0.0101 0.0722 0.9149 0.5479 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:34:33 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8341 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5672 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0357 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0313 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0313 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -460.2676896228729220 Iter. 1: Coupled cluster CC2 energy : -460.2676717803655606 Iter. 2: Coupled cluster CC2 energy : -460.2681348012176841 Iter. 3: Coupled cluster CC2 energy : -460.2681791386301029 Iter. 4: Coupled cluster CC2 energy : -460.2681740989253285 Iter. 5: Coupled cluster CC2 energy : -460.2681740304354889 Iter. 6: Coupled cluster CC2 energy : -460.2681741323512483 Iter. 7: Coupled cluster CC2 energy : -460.2681741143606473 Iter. 8: Coupled cluster CC2 energy : -460.2681741156993667 CC2 energy converged to within 0.10D-07 is -460.268174115699 Final 2-norm of the CC vector function: 4.24962083D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0646794143 Total MP2 energy: -460.2676896229 Total CC2 energy: -460.2681741157 +--------------------------------------------+ ! 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: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5383707975 14.6498146183 2 0.6152126233 16.7407870623 3 0.6495972563 17.6764405227 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.729803318193831 @@ 1 2 -459.652961492440625 @@ 1 3 -459.618576859407483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7042 % Double Excitation Contribution : 3.2958 % ||T1||/||T2|| : 5.4168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.955382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.038727 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.058854 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.042511 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.051218 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.042511 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.051218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.196677 Printed all double excitations greater than 0.036308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9309 % Double Excitation Contribution : 2.0691 % ||T1||/||T2|| : 6.8797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.698477 | | 3 3 | 1 1 | 53 | | -0.698477 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.042226 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.042226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2026 % Double Excitation Contribution : 2.7974 % ||T1||/||T2|| : 5.8947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.804366 | | 2 2 | 2 1 | 44 | | -0.334351 | | 3 3 | 2 1 | 54 | | -0.334351 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.038581 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.038733 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.038733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.197183 Printed all double excitations greater than 0.033451 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4919648686 13.3870450570 2 0.5665114886 15.4155617766 3 0.5821562322 15.8412769059 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.776209247110955 @@ 1 2 -459.701662627064820 @@ 1 3 -459.686017883452337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2064 % Double Excitation Contribution (+/-): 0.2164 % / 0.5772 % ||T1||/||T2|| : 11.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.855822 | | 1 1 | 2 2 | 23 | | -0.402768 | | 1 1 | 4 2 | 25 | | 0.244591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.018100 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.018273 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.020112 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.018273 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.020112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.017817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5334 % Double Excitation Contribution (+/-): 0.1890 % / 0.2776 % ||T1||/||T2|| : 14.6052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.687989 | | 3 3 | 1 1 | 53 | | 0.687989 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.024749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199533 Printed all double excitations greater than 0.013662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3879 % Double Excitation Contribution (+/-): 0.1667 % / 0.4454 % ||T1||/||T2|| : 12.7426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.342883 | | 1 1 | 2 2 | 23 | | 0.410952 | | 2 2 | 2 1 | 44 | | 0.568387 | | 3 3 | 2 1 | 54 | | 0.568387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005333 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.007924 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.005527 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006124 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.004075 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.005480 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.005816 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.003590 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.005084 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.003759 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | 0.005235 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.009547 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.005881 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.009053 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.004311 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.005946 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.005214 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004931 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.004083 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006994 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.012617 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.003935 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.003590 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.004447 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004639 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.009269 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.012931 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.007147 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (+) 1057 | 0.003278 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004428 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.008133 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.005332 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.004912 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005123 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.007169 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.003890 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.004709 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.003567 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004562 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.003974 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.003953 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.003671 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | 0.003837 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006187 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.005214 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004931 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.004083 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006994 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.012617 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.003935 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.003590 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.004447 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004639 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.009269 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.012931 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.007147 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (+) 1562 | 0.003278 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004428 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.008133 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.005332 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.004912 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005123 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.007169 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.003890 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.004709 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.003567 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004562 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.003974 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.003953 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.003671 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | 0.003837 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006187 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.007996 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005667 | | 3 2 3 2 | 5 1 1 1 | 57 43 | (+) 1639 | -0.003441 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005667 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.004226 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006077 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | 0.003720 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006077 | | 3 2 3 2 | 1 5 1 1 | 53 47 | (+) 1425 | -0.003441 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | 0.003720 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.007996 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.003372 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004414 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.003303 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.004270 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.003395 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.007058 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.011524 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.004253 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.004521 | | 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | 0.006198 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.003526 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004639 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.011524 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.003671 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.004253 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.006198 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.003739 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.003739 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008236 | | 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | -0.008236 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.003372 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004414 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.003303 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.004270 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.003395 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004639 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.011524 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.003671 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.004253 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.006198 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.007058 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.011524 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.004253 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.004521 | | 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | -0.006198 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.003526 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.003739 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.003739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.003129 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3635348616 9.8922867930 2 0.4785225692 13.0212614827 3 0.5761041909 15.6765924835 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.904639254087613 @@ 2 2 -459.789651546533605 @@ 2 3 -459.692069924800251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1158 % Double Excitation Contribution : 2.8842 % ||T1||/||T2|| : 5.8027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.955166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.039457 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.062763 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.050797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.033966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5123 % Double Excitation Contribution : 2.4877 % ||T1||/||T2|| : 6.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.918527 | | 1 2 | 3 1 | 23 | | 0.258041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.033205 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.049278 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.034084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.197497 Printed all double excitations greater than 0.031545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2136 % Double Excitation Contribution : 2.7864 % ||T1||/||T2|| : 5.9066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.270785 | | 1 2 | 3 1 | 23 | | 0.941418 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.066115 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.033583 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.045469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197194 Printed all double excitations greater than 0.033385 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3447013268 9.3798002425 2 0.4435190941 12.0687684745 3 0.5608190456 15.2606625214 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.923472788851313 @@ 2 2 -459.824655021581123 @@ 2 3 -459.707355070123413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1704 % Double Excitation Contribution (+/-): 0.2209 % / 0.6087 % ||T1||/||T2|| : 10.9332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.924979 | | 1 2 | 2 1 | 22 | | -0.290635 | | 1 2 | 4 1 | 24 | | 0.210798 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.028549 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.020533 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.023345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3363 % Double Excitation Contribution (+/-): 0.1696 % / 0.4941 % ||T1||/||T2|| : 12.2338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.304267 | | 1 2 | 2 1 | 22 | | 0.873445 | | 1 2 | 3 1 | 23 | | 0.330922 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.016518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2134 % Double Excitation Contribution (+/-): 0.2028 % / 0.5838 % ||T1||/||T2|| : 11.2304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.335179 | | 1 2 | 3 1 | 23 | | 0.927781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.022983 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.022318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017739 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3635348616 9.8922867930 2 0.4785225692 13.0212614827 3 0.5761041909 15.6765924835 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.904639254087613 @@ 3 2 -459.789651546533605 @@ 3 3 -459.692069924800251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1158 % Double Excitation Contribution : 2.8842 % ||T1||/||T2|| : 5.8027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.955166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.050797 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.062763 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.039457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.033966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5123 % Double Excitation Contribution : 2.4877 % ||T1||/||T2|| : 6.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.918527 | | 1 3 | 3 1 | 27 | | 0.258041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.033205 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.034084 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.049278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.197497 Printed all double excitations greater than 0.031545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2136 % Double Excitation Contribution : 2.7864 % ||T1||/||T2|| : 5.9066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.270785 | | 1 3 | 3 1 | 27 | | 0.941418 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.033583 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.045469 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.066115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197194 Printed all double excitations greater than 0.033385 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3447013268 9.3798002425 2 0.4435190941 12.0687684745 3 0.5608190456 15.2606625214 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.923472788851313 @@ 3 2 -459.824655021581123 @@ 3 3 -459.707355070123413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1704 % Double Excitation Contribution (+/-): 0.2209 % / 0.6087 % ||T1||/||T2|| : 10.9332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.924979 | | 1 3 | 2 1 | 26 | | -0.290635 | | 1 3 | 4 1 | 28 | | 0.210798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.023345 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.028549 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.020533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3363 % Double Excitation Contribution (+/-): 0.1696 % / 0.4941 % ||T1||/||T2|| : 12.2338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.304267 | | 1 3 | 2 1 | 26 | | 0.873445 | | 1 3 | 3 1 | 27 | | 0.330922 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.016518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2134 % Double Excitation Contribution (+/-): 0.2028 % / 0.5838 % ||T1||/||T2|| : 11.2304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.335179 | | 1 3 | 3 1 | 27 | | 0.927781 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.022318 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.022983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017739 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6152127662 16.7407909523 2 0.6180978532 16.8192981618 3 0.6549654520 17.8225165591 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.652961349484656 @@ 4 2 -459.650076262533901 @@ 4 3 -459.613208663683054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5145 % Double Excitation Contribution : 2.4855 % ||T1||/||T2|| : 6.2637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.696990 | | 3 2 | 1 1 | 9 | | 0.696991 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044973 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.039297 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.039297 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.031531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6388 % Double Excitation Contribution : 2.3612 % ||T1||/||T2|| : 6.4305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.697201 | | 3 2 | 1 1 | 9 | | -0.697200 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036883 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036883 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036883 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197625 Printed all double excitations greater than 0.030733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8588 % Double Excitation Contribution : 2.1412 % ||T1||/||T2|| : 6.7603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.697805 | | 3 2 | 2 1 | 10 | | 0.697797 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.029797 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.029797 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.029799 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.029799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197847 Printed all double excitations greater than 0.029266 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5956997153 16.2098138263 2 0.6198368264 16.8666180296 3 0.6239253230 16.9778716831 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.672474400416661 @@ 4 2 -459.648337289339452 @@ 4 3 -459.644248792674887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3550 % Double Excitation Contribution (+/-): 0.1627 % / 0.4823 % ||T1||/||T2|| : 12.4112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.702109 | | 3 2 | 1 1 | 9 | | 0.702110 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.017008 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.017008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2539 % Double Excitation Contribution (+/-): 0.1630 % / 0.5831 % ||T1||/||T2|| : 11.5342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.703063 | | 3 2 | 1 1 | 9 | | 0.703063 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021510 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4990 % Double Excitation Contribution (+/-): 0.1158 % / 0.3852 % ||T1||/||T2|| : 14.0929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.699609 | | 3 2 | 2 1 | 10 | | 0.699608 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004246 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004245 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005505 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005505 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | -0.005390 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.002851 | | 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | -0.007417 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.005114 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.013801 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.003325 | | 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.004423 | | 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | -0.003356 | | 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.005161 | | 1 2 3 1 | 8 2 1 2 | 32 12 | (-) 527 | 0.003447 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003662 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.006141 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.007086 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.005114 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.013801 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003662 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.006141 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.003325 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.007086 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | 0.005390 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.002851 | | 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | -0.007417 | | 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.004423 | | 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | 0.003356 | | 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.005162 | | 3 1 1 2 | 2 16 2 1 | 12 36 | (-) 1587 | 0.003447 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | 0.004309 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | 0.003935 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | 0.002974 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | 0.003111 | | 4 1 2 2 | 2 16 1 1 | 22 36 | (+) 1597 | 0.004795 | | 1 1 3 2 | 4 1 1 1 | 28 21 | (-) 928 | 0.003283 | | 1 1 3 2 | 8 1 1 1 | 32 21 | (-) 932 | 0.004764 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003417 | | 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004618 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003417 | | 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | 0.003935 | | 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | 0.003111 | | 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | -0.002901 | | 1 1 3 2 | 4 9 1 1 | 28 29 | (-) 1288 | 0.006451 | | 1 1 3 2 | 8 9 1 1 | 32 29 | (-) 1292 | 0.003563 | | 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004618 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | -0.002901 | | 1 1 3 2 | 1 12 1 1 | 25 32 | (+) 1420 | -0.006224 | | 1 1 3 2 | 1 12 1 1 | 25 32 | (-) 1420 | 0.006451 | | 1 1 3 2 | 18 12 1 1 | 42 32 | (-) 1437 | -0.003283 | | 1 1 3 2 | 1 16 1 1 | 25 36 | (-) 1600 | -0.003563 | | 1 1 3 2 | 2 16 1 1 | 26 36 | (+) 1601 | 0.002981 | | 1 1 3 2 | 18 16 1 1 | 42 36 | (-) 1617 | 0.004764 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.003150 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.004723 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | -0.006332 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.008160 | | 4 1 1 1 | 3 1 1 2 | 3 22 | (+) 2616 | -0.003161 | | 4 1 1 1 | 3 1 1 2 | 3 22 | (-) 2616 | -0.004474 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003792 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.006046 | | 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.002900 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007569 | | 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003439 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.005085 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.004172 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.009174 | | 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.003480 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003447 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004153 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004558 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003309 | | 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.003086 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.004172 | | 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.002910 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.003424 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | -0.005400 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.003193 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.006066 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005115 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.002874 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004296 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.002937 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.004440 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.003448 | | 2 1 3 1 | 9 21 1 1 | 27 21 | (+) 2612 | -0.004040 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.003858 | | 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.003515 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005531 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005983 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.002927 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.004779 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005001 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.006624 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003651 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004688 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005916 | | 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.003638 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004138 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.003150 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.003424 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | -0.005399 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.004723 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | 0.006332 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.008160 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.003448 | | 4 2 1 2 | 3 2 1 1 | 3 44 | (+) 3232 | -0.004040 | | 4 2 1 2 | 3 2 2 1 | 7 44 | (+) 3236 | 0.003161 | | 4 2 1 2 | 3 2 2 1 | 7 44 | (-) 3236 | 0.004474 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003447 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004153 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.002926 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.004779 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005001 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.006624 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003651 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004688 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003792 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.006046 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005916 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.002911 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004558 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.005085 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.003859 | | 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.003515 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003309 | | 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003439 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.003194 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.006066 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005115 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.002874 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004295 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.002937 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.004440 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005983 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.009174 | | 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.003480 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.002900 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005531 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007569 | | 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.003086 | | 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.003638 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.002831 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2681741156993667 Iter. 1: Coupled cluster CCSD energy : -460.2833944954558092 Iter. 2: Coupled cluster CCSD energy : -460.2873886834341874 Iter. 3: Coupled cluster CCSD energy : -460.2873816329670831 Iter. 4: Coupled cluster CCSD energy : -460.2873779856262217 Iter. 5: Coupled cluster CCSD energy : -460.2873770685776549 Iter. 6: Coupled cluster CCSD energy : -460.2873774853312625 Iter. 7: Coupled cluster CCSD energy : -460.2873777754840603 Iter. 8: Coupled cluster CCSD energy : -460.2873777380985985 Iter. 9: Coupled cluster CCSD energy : -460.2873777361926386 CCSD energy converged to within 0.10D-07 is -460.287377736193 Final 2-norm of the CC vector function: 3.73227325D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0646794143 Total RSTAR energy: -460.2681741157 Total CCSD energy: -460.2873777362 +--------------------------------------------+ ! 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: 4491 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 0.5333161503 14.5122706721 2 0.6099783569 16.5983554280 3 0.6417783621 17.4636775892 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.754061585859063 @@ 1 2 -459.677399379342091 @@ 1 3 -459.645599374076312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2290 % Double Excitation Contribution : 4.7710 % ||T1||/||T2|| : 4.4676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.946458 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.067027 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.045158 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.051631 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.045158 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.051631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.195171 Printed all double excitations greater than 0.043685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7448 % Double Excitation Contribution : 3.2552 % ||T1||/||T2|| : 5.4516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.694141 | | 3 3 | 1 1 | 53 | | -0.694141 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052849 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196718 Printed all double excitations greater than 0.036084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3504 % Double Excitation Contribution : 4.6496 % ||T1||/||T2|| : 4.5285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.796179 | | 2 2 | 2 1 | 44 | | -0.328361 | | 3 3 | 2 1 | 54 | | -0.328361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.048324 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.043553 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.043553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.195295 Printed all double excitations greater than 0.043126 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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 0.4873982549 13.2627811762 2 0.5649037104 15.3718119047 3 0.5782908883 15.7360955467 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.799979481334844 @@ 1 2 -459.722474025814620 @@ 1 3 -459.709086847890489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8866 % Double Excitation Contribution (+/-): 0.2190 % / 0.8944 % ||T1||/||T2|| : 9.4244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.853932 | | 1 1 | 2 2 | 23 | | -0.403242 | | 1 1 | 4 2 | 25 | | 0.247938 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.021235 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.021235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3617 % Double Excitation Contribution (+/-): 0.2380 % / 0.4003 % ||T1||/||T2|| : 12.4769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.688076 | | 3 3 | 1 1 | 53 | | 0.688076 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1260 % Double Excitation Contribution (+/-): 0.1714 % / 0.7027 % ||T1||/||T2|| : 10.6497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.351417 | | 1 1 | 2 2 | 23 | | 0.435963 | | 1 1 | 3 2 | 24 | | 0.199838 | | 2 2 | 2 1 | 44 | | 0.553630 | | 3 3 | 2 1 | 54 | | 0.553630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005803 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.007625 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.006070 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006041 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.005512 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.007748 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.007120 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.007249 | | 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.003995 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004978 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | 0.006798 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004058 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.004075 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.011161 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.006969 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.010745 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.004945 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.007307 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004792 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004659 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005407 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006561 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.016379 | | 2 1 2 1 | 5 2 1 1 | 47 2 | (-) 1083 | 0.003780 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.005095 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.005619 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004395 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.008984 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.015294 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.008919 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005350 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.009039 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.005368 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.007494 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005262 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.009520 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | 0.003892 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.005173 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.006286 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.005342 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004032 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004556 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004147 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006678 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004792 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004659 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005407 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006561 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.016379 | | 3 1 3 1 | 5 2 1 1 | 57 2 | (-) 1598 | 0.003780 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.005095 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.005619 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004395 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.008984 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.015294 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.008919 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005350 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.009039 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.005368 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.007494 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005262 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.009520 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | 0.003892 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.005173 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.006286 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.005342 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004032 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004556 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004147 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006678 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010272 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006301 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006301 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.005167 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.005839 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | 0.003784 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.005839 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | 0.003784 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010272 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004816 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004161 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.004945 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004490 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.009513 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.014551 | | 1 2 2 1 | 3 1 1 2 | 23 11 | (-) 2217 | -0.003762 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.004749 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.004371 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.005811 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004203 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005544 | | 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | 0.007544 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005444 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004395 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.014551 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004147 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.005811 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007544 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.005557 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.005828 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.005557 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.005828 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008440 | | 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | -0.008440 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004816 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004161 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.004945 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004490 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004395 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.014551 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004147 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.005811 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007544 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.009513 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.014551 | | 1 3 3 1 | 3 1 1 2 | 27 11 | (-) 3350 | -0.003762 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.004749 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.004371 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.005811 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004203 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005544 | | 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | -0.007544 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005444 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.005557 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.005828 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.005557 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.005828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.003740 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.3612603829 9.8303950802 2 0.4742165850 12.9040896933 3 0.5708249868 15.5329380318 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.926117353244820 @@ 2 2 -459.813161151186307 @@ 2 3 -459.716552749416564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1536 % Double Excitation Contribution : 3.8464 % ||T1||/||T2|| : 4.9998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.947549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.039525 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.043586 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.069541 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.051198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.196116 Printed all double excitations greater than 0.039225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3217 % Double Excitation Contribution : 3.6783 % ||T1||/||T2|| : 5.1172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.908217 | | 1 2 | 3 1 | 23 | | 0.263936 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.060675 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.045168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.196287 Printed all double excitations greater than 0.038358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8491 % Double Excitation Contribution : 4.1509 % ||T1||/||T2|| : 4.8053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.276277 | | 1 2 | 3 1 | 23 | | 0.932155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.080943 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.050653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040747 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.3427709359 9.3272716330 2 0.4407320755 11.9929298387 3 0.5567681471 15.1504319657 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.944606800286238 @@ 2 2 -459.846645660742013 @@ 2 3 -459.730609589124469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9617 % Double Excitation Contribution (+/-): 0.2073 % / 0.8310 % ||T1||/||T2|| : 9.7630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.920921 | | 1 2 | 2 1 | 22 | | -0.297124 | | 1 2 | 4 1 | 24 | | 0.214607 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.032252 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.024157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1124 % Double Excitation Contribution (+/-): 0.1654 % / 0.7223 % ||T1||/||T2|| : 10.5668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.309160 | | 1 2 | 2 1 | 22 | | 0.869027 | | 1 2 | 3 1 | 23 | | 0.335631 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.020403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9228 % Double Excitation Contribution (+/-): 0.2005 % / 0.8768 % ||T1||/||T2|| : 9.5828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.339321 | | 1 2 | 3 1 | 23 | | 0.924697 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.028051 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.026163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020758 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.3612603829 9.8303950802 2 0.4742165850 12.9040896933 3 0.5708249868 15.5329380318 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.926117353244820 @@ 3 2 -459.813161151186307 @@ 3 3 -459.716552749416564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1536 % Double Excitation Contribution : 3.8464 % ||T1||/||T2|| : 4.9998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.947549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.043586 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.051198 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.069541 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.039525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.196116 Printed all double excitations greater than 0.039225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3217 % Double Excitation Contribution : 3.6783 % ||T1||/||T2|| : 5.1172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.908217 | | 1 3 | 3 1 | 27 | | 0.263936 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.045168 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.060675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.196287 Printed all double excitations greater than 0.038358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8491 % Double Excitation Contribution : 4.1509 % ||T1||/||T2|| : 4.8053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.276277 | | 1 3 | 3 1 | 27 | | 0.932155 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.050653 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.080943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040747 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.3427709359 9.3272716330 2 0.4407320755 11.9929298387 3 0.5567681471 15.1504319657 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.944606800286238 @@ 3 2 -459.846645660742013 @@ 3 3 -459.730609589124469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9617 % Double Excitation Contribution (+/-): 0.2073 % / 0.8310 % ||T1||/||T2|| : 9.7630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.920921 | | 1 3 | 2 1 | 26 | | -0.297124 | | 1 3 | 4 1 | 28 | | 0.214607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.024157 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.032252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1124 % Double Excitation Contribution (+/-): 0.1654 % / 0.7223 % ||T1||/||T2|| : 10.5668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.309160 | | 1 3 | 2 1 | 26 | | 0.869027 | | 1 3 | 3 1 | 27 | | 0.335631 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.020403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9228 % Double Excitation Contribution (+/-): 0.2005 % / 0.8768 % ||T1||/||T2|| : 9.5828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.339321 | | 1 3 | 3 1 | 27 | | 0.924697 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.026163 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.028051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020758 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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 0.6099784185 16.5983571069 2 0.6125151540 16.6673851888 3 0.6475188647 17.6198846115 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.677399317645325 @@ 4 2 -459.674862582234653 @@ 4 3 -459.639858871458443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0983 % Double Excitation Contribution : 3.9017 % ||T1||/||T2|| : 4.9628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.691818 | | 3 2 | 1 1 | 9 | | 0.691818 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.058041 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047301 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047301 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.058041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196059 Printed all double excitations greater than 0.039506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2712 % Double Excitation Contribution : 3.7288 % ||T1||/||T2|| : 5.0812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.692195 | | 3 2 | 1 1 | 9 | | -0.692195 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044783 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.044783 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044783 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196236 Printed all double excitations greater than 0.038620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4313 % Double Excitation Contribution : 3.5687 % ||T1||/||T2|| : 5.1982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.692541 | | 3 2 | 2 1 | 10 | | 0.692541 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009698 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009698 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010723 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010723 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.009046 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.009046 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.009127 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.018898 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.011969 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.012775 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.037729 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.011622 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009649 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.037729 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009649 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.020124 | | 1 2 3 1 | 8 2 1 2 | 32 12 | 527 | 0.019428 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.020124 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019428 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.037729 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.020124 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009649 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019428 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.009127 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.018898 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.012775 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.011969 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.037729 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.020124 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.011622 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009649 | | 3 1 1 2 | 2 16 2 1 | 12 36 | 1587 | 0.019428 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.008478 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.012417 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.009976 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.007998 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.008478 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.012417 | | 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | 0.009976 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.007998 | | 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | -0.007747 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.015775 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.008478 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.008478 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.012417 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.012417 | | 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | 0.009976 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.009976 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.007998 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.007998 | | 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | -0.007747 | | 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.015775 | | 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | -0.007747 | | 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | 0.007747 | | 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.015775 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.015775 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | 0.007569 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012375 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.015769 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.013585 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.025272 | | 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | -0.007569 | | 4 1 1 1 | 3 1 1 2 | 3 22 | 2616 | 0.012375 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.014468 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.020538 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.007892 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.025272 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.015290 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.025766 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.008641 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.014947 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.017487 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.009786 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.017487 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.025272 | | 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | -0.007569 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.015290 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012375 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.010289 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.016737 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.015290 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.009935 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.011020 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.008535 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.008641 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.017487 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.011623 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.015847 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010243 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.011855 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.017487 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.008171 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.012073 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.015769 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.010289 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.016737 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.013585 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.025272 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.009935 | | 4 2 1 2 | 3 2 2 1 | 7 44 | 3236 | 0.012375 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.014947 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.017487 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.011020 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.011623 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.015847 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010243 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.014468 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.011855 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.009786 | | 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | -0.007569 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.008535 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.008641 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.007892 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.015290 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.017487 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.025766 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.008641 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.020538 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.017487 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.017487 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.008171 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.012073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.196399 Printed all double excitations greater than 0.007556 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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 0.5923602102 16.1189412711 2 0.6135808381 16.6963839288 3 0.6196408281 16.8612846466 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.695017525967614 @@ 4 2 -459.673796898115711 @@ 4 3 -459.667736908054394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0949 % Double Excitation Contribution (+/-): 0.1582 % / 0.7469 % ||T1||/||T2|| : 10.4634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.701183 | | 3 2 | 1 1 | 9 | | 0.701183 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.020896 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.020896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8676 % Double Excitation Contribution (+/-): 0.1685 % / 0.9639 % ||T1||/||T2|| : 9.3437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.701577 | | 3 2 | 1 1 | 9 | | 0.701577 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.027610 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.027610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2363 % Double Excitation Contribution (+/-): 0.1190 % / 0.6447 % ||T1||/||T2|| : 11.3988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.698993 | | 3 2 | 2 1 | 10 | | 0.698993 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.019059 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.019059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017479 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2873777361926386 Iter. 1: Coupled cluster CC3 energy : -460.2944070585829195 Iter. 2: Coupled cluster CC3 energy : -460.2947918271270851 Iter. 3: Coupled cluster CC3 energy : -460.2948720723787233 Iter. 4: Coupled cluster CC3 energy : -460.2948745799441781 Iter. 5: Coupled cluster CC3 energy : -460.2948740588090573 Iter. 6: Coupled cluster CC3 energy : -460.2948740959129736 Iter. 7: Coupled cluster CC3 energy : -460.2948741159642054 Iter. 8: Coupled cluster CC3 energy : -460.2948741107310298 CC3 energy converged to within 0.10D-07 is -460.294874110731 Final 2-norm of the CC vector function: 2.81572634D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0646794143 Total RSTAR energy: -460.2873777362 Total CC3 energy: -460.2948741107 +--------------------------------------------+ ! 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: 4491 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= 0.641778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5309058503 14.4466830710 2 0.6080380781 16.5455577579 3 0.6401976535 17.4206643210 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.763968260460331 @@ 1 2 -459.686836032614451 @@ 1 3 -459.654676457182745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1918 % Double Excitation Contribution : 5.8082 % ||T1||/||T2|| : 4.0270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.941585 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.074290 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.048997 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.060632 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.048997 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.060632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.194105 Printed all double excitations greater than 0.048200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2479 % Double Excitation Contribution : 3.7521 % ||T1||/||T2|| : 5.0647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.692363 | | 3 3 | 1 1 | 53 | | -0.692363 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056827 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196212 Printed all double excitations greater than 0.038741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5637 % Double Excitation Contribution : 5.4363 % ||T1||/||T2|| : 4.1707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.792417 | | 2 2 | 2 1 | 44 | | -0.323467 | | 3 3 | 2 1 | 54 | | -0.323467 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.051581 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.046642 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.046642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9188 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046632 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= 0.640198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530906 14.446695 2 0.608039 16.545587 3 0.640199 17.420697 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.654675243239410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1918 % Double Excitation Contribution : 5.8082 % ||T1||/||T2|| : 4.0270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.941585 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.074290 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.048997 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.060632 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.048997 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.060632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.194105 Printed all double excitations greater than 0.048200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2479 % Double Excitation Contribution : 3.7521 % ||T1||/||T2|| : 5.0647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.692363 | | 3 3 | 1 1 | 53 | | -0.692363 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056827 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196212 Printed all double excitations greater than 0.038741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5637 % Double Excitation Contribution : 5.4363 % ||T1||/||T2|| : 4.1707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.792417 | | 2 2 | 2 1 | 44 | | -0.323467 | | 3 3 | 2 1 | 54 | | -0.323467 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.051581 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.046642 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.046642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9188 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046632 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= 0.608039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530942 14.447655 2 0.608079 16.546672 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.686795095891000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2064 % Double Excitation Contribution : 5.7936 % ||T1||/||T2|| : 4.0324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.941669 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.074189 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.048948 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.060482 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.048948 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.060482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.194120 Printed all double excitations greater than 0.048140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2538 % Double Excitation Contribution : 3.7462 % ||T1||/||T2|| : 5.0689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.692384 | | 3 3 | 1 1 | 53 | | -0.692384 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056773 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196218 Printed all double excitations greater than 0.038710 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.530942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531021 14.449826 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.763852775988880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2401 % Double Excitation Contribution : 5.7599 % ||T1||/||T2|| : 4.0449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.941853 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.073974 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.048850 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.060167 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.048850 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.060167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.194155 Printed all double excitations greater than 0.048000 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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= 0.578291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4862697751 13.2320736786 2 0.5641345738 15.3508826330 3 0.5775396424 15.7156531064 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.808604335680570 @@ 1 2 -459.730739536960755 @@ 1 3 -459.717334468308934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6732 % Double Excitation Contribution (+/-): 0.2629 % / 1.0639 % ||T1||/||T2|| : 8.6237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.854831 | | 1 1 | 2 2 | 23 | | -0.399839 | | 1 1 | 4 2 | 25 | | 0.246772 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024595 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2772 % Double Excitation Contribution (+/-): 0.2775 % / 0.4453 % ||T1||/||T2|| : 11.7200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.687951 | | 3 3 | 1 1 | 53 | | 0.687951 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9844 % Double Excitation Contribution (+/-): 0.1986 % / 0.8170 % ||T1||/||T2|| : 9.8725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.353560 | | 1 1 | 2 2 | 23 | | 0.454912 | | 1 1 | 3 2 | 24 | | 0.205364 | | 2 2 | 2 1 | 44 | | 0.543129 | | 3 3 | 2 1 | 54 | | 0.543129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.006543 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.008546 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.006606 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006627 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.005728 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.008823 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.007971 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.004074 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.008050 | | 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.004288 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.005283 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | 0.007483 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004384 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.005417 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.012746 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.007918 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.012074 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.005623 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.007779 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.005162 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.005195 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005396 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.007295 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.017978 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.005589 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.005941 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004561 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.010867 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017953 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.010485 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005649 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.010535 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.006084 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.008475 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005715 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.009946 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | 0.004225 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.005212 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.007121 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.005602 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004295 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004648 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004642 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.007103 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.005162 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.005195 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005396 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.007295 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.017978 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.005589 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.005941 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004561 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.010867 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017953 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.010485 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005649 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.010535 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.006084 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.008475 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005715 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.009946 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | 0.004225 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.005212 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.007121 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.005602 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004295 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004648 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004642 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.007103 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010751 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006821 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006821 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.005641 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006159 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006159 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010751 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004897 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004180 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.005176 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004566 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.010253 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.015103 | | 1 2 2 1 | 3 1 1 2 | 23 11 | (-) 2217 | -0.004084 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005467 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.004935 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.005974 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004350 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005606 | | 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | 0.007475 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005704 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004561 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.015103 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004642 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.005974 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007475 | | 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.004113 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.006613 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.006909 | | 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | 0.004078 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.006613 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.006909 | | 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | -0.004078 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008457 | | 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | -0.008457 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004897 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004180 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.005176 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004566 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004561 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.015103 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004642 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.005974 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007475 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.010253 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.015103 | | 1 3 3 1 | 3 1 1 2 | 27 11 | (-) 3350 | -0.004084 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005467 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.004935 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.005974 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004350 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005606 | | 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | -0.007475 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005704 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.006613 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.006909 | | 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | 0.004078 | | 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.004113 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.006613 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.006909 | | 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | -0.004078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.004031 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= 0.577540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486269 13.232061 2 0.564135 15.350885 3 0.577540 15.715653 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.717334486967843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6732 % Double Excitation Contribution (+/-): 0.2629 % / 1.0639 % ||T1||/||T2|| : 8.6237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.854832 | | 1 1 | 2 2 | 23 | | -0.399837 | | 1 1 | 4 2 | 25 | | 0.246772 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024595 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2772 % Double Excitation Contribution (+/-): 0.2775 % / 0.4453 % ||T1||/||T2|| : 11.7200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.687951 | | 3 3 | 1 1 | 53 | | 0.687951 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9844 % Double Excitation Contribution (+/-): 0.1986 % / 0.8170 % ||T1||/||T2|| : 9.8725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.353556 | | 1 1 | 2 2 | 23 | | 0.454914 | | 1 1 | 3 2 | 24 | | 0.205366 | | 2 2 | 2 1 | 44 | | 0.543129 | | 3 3 | 2 1 | 54 | | 0.543129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.006543 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.008546 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.006606 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006627 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.005728 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.008823 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.007971 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.004074 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.008051 | | 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.004288 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.005283 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | 0.007483 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004384 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.005417 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.012746 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.007918 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.012074 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.005623 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.007779 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.005162 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.005195 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005396 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.007295 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.017978 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.005589 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.005941 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004561 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.010867 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017953 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.010484 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005649 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.010535 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.006084 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.008475 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005715 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.009946 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | 0.004225 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.005212 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.007121 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.005602 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004295 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004648 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004642 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.007103 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.005162 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.005195 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005396 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.007295 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.017978 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.005589 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.005941 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004561 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.010867 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017953 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.010484 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005649 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.010535 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.006084 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.008475 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005715 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.009946 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | 0.004225 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.005212 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.007121 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.005602 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004295 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004648 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004642 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.007103 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010751 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006821 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006821 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.005641 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006159 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006159 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010751 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004897 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004180 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.005176 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004566 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.010253 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.015103 | | 1 2 2 1 | 3 1 1 2 | 23 11 | (-) 2217 | -0.004084 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005467 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.004935 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.005974 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004350 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005606 | | 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | 0.007475 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005704 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004561 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.015103 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004642 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.005974 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007475 | | 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.004113 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.006613 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.006909 | | 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | 0.004078 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.006613 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.006909 | | 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | -0.004078 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008457 | | 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | -0.008457 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004897 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004180 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.005176 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004566 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004561 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.015103 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004642 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.005974 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007475 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.010253 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.015103 | | 1 3 3 1 | 3 1 1 2 | 27 11 | (-) 3350 | -0.004084 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005467 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.004935 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.005974 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004350 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005606 | | 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | -0.007475 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005704 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.006613 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.006909 | | 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | 0.004078 | | 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.004113 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.006613 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.006909 | | 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | -0.004078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.004031 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= 0.564135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486261 13.231831 2 0.564136 15.350925 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.730737991865624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6732 % Double Excitation Contribution (+/-): 0.2629 % / 1.0639 % ||T1||/||T2|| : 8.6237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.854833 | | 1 1 | 2 2 | 23 | | -0.399838 | | 1 1 | 4 2 | 25 | | 0.246772 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024595 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2772 % Double Excitation Contribution (+/-): 0.2775 % / 0.4453 % ||T1||/||T2|| : 11.7201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.687951 | | 3 3 | 1 1 | 53 | | 0.687951 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017003 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486335 13.233836 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.808539580090041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6805 % Double Excitation Contribution (+/-): 0.2613 % / 1.0582 % ||T1||/||T2|| : 8.6478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.854911 | | 1 1 | 2 2 | 23 | | -0.399787 | | 1 1 | 4 2 | 25 | | 0.246762 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024461 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198676 Printed all double excitations greater than 0.022974 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.570825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3590656196 9.7706725321 2 0.4725543612 12.8588582827 3 0.5685643373 15.4714226297 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.935808491111231 @@ 2 2 -459.822319749532539 @@ 2 3 -459.726309773455114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4787 % Double Excitation Contribution : 4.5213 % ||T1||/||T2|| : 4.5954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.943827 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.044890 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.047050 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.077400 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.059614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.195426 Printed all double excitations greater than 0.042526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8479 % Double Excitation Contribution : 4.1521 % ||T1||/||T2|| : 4.8046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.906540 | | 1 2 | 3 1 | 23 | | 0.263016 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.066385 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.048474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.195804 Printed all double excitations greater than 0.040753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1899 % Double Excitation Contribution : 4.8101 % ||T1||/||T2|| : 4.4486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.275875 | | 1 2 | 3 1 | 23 | | 0.928781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087770 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.044245 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.056890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043864 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= 0.568564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359067 9.770703 2 0.472556 12.858908 3 0.568566 15.471464 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.726308262682380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4787 % Double Excitation Contribution : 4.5213 % ||T1||/||T2|| : 4.5954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.943828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.044890 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.047050 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.077400 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.059614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.195426 Printed all double excitations greater than 0.042527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8479 % Double Excitation Contribution : 4.1521 % ||T1||/||T2|| : 4.8046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.906542 | | 1 2 | 3 1 | 23 | | 0.263014 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.066385 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.048474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.195804 Printed all double excitations greater than 0.040753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1899 % Double Excitation Contribution : 4.8101 % ||T1||/||T2|| : 4.4486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.275871 | | 1 2 | 3 1 | 23 | | 0.928782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087771 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.044245 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.056890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043864 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= 0.472556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359167 9.773429 2 0.472660 12.861735 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= 0.472660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359167 9.773427 2 0.472660 12.861733 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.822214112527092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5055 % Double Excitation Contribution : 4.4945 % ||T1||/||T2|| : 4.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.944009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.044679 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.046929 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.077041 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.059232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.195454 Printed all double excitations greater than 0.042400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8650 % Double Excitation Contribution : 4.1350 % ||T1||/||T2|| : 4.8150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.906650 | | 1 2 | 3 1 | 23 | | 0.263014 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.066164 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.048379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.195821 Printed all double excitations greater than 0.040669 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359281 9.776528 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359281 9.776527 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.935593351562545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5339 % Double Excitation Contribution : 4.4661 % ||T1||/||T2|| : 4.6250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.944186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.044456 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.046802 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.076662 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.058827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195483 Printed all double excitations greater than 0.042266 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.556768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3412219323 9.2851211015 2 0.4397032885 11.9649351206 3 0.5550388493 15.1033753800 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.953652178402649 @@ 2 2 -459.855170822274033 @@ 2 3 -459.739835261420524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7732 % Double Excitation Contribution (+/-): 0.2525 % / 0.9743 % ||T1||/||T2|| : 8.9727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.920667 | | 1 2 | 2 1 | 22 | | -0.295392 | | 1 2 | 4 1 | 24 | | 0.214166 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.036111 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.023196 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.028076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9805 % Double Excitation Contribution (+/-): 0.1962 % / 0.8232 % ||T1||/||T2|| : 9.8535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.305472 | | 1 2 | 2 1 | 22 | | 0.870387 | | 1 2 | 3 1 | 23 | | 0.333801 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7311 % Double Excitation Contribution (+/-): 0.2420 % / 1.0269 % ||T1||/||T2|| : 8.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.338577 | | 1 2 | 3 1 | 23 | | 0.924027 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.030627 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.029318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022529 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= 0.555039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341221 9.285099 2 0.439703 11.964933 3 0.555038 15.103363 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.739835714354797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7732 % Double Excitation Contribution (+/-): 0.2525 % / 0.9743 % ||T1||/||T2|| : 8.9727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.920670 | | 1 2 | 2 1 | 22 | | -0.295383 | | 1 2 | 4 1 | 24 | | 0.214165 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.036112 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.023196 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.028076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9806 % Double Excitation Contribution (+/-): 0.1962 % / 0.8232 % ||T1||/||T2|| : 9.8535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.305462 | | 1 2 | 2 1 | 22 | | 0.870391 | | 1 2 | 3 1 | 23 | | 0.333800 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7311 % Double Excitation Contribution (+/-): 0.2420 % / 1.0269 % ||T1||/||T2|| : 8.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.338574 | | 1 2 | 3 1 | 23 | | 0.924028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.030627 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.029318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022529 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= 0.439703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341322 9.287848 2 0.439799 11.967535 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.855075279536095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7819 % Double Excitation Contribution (+/-): 0.2504 % / 0.9677 % ||T1||/||T2|| : 9.0052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.920772 | | 1 2 | 2 1 | 22 | | -0.295256 | | 1 2 | 4 1 | 24 | | 0.214123 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.035909 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.022999 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.027872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9864 % Double Excitation Contribution (+/-): 0.1948 % / 0.8188 % ||T1||/||T2|| : 9.8824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.305395 | | 1 2 | 2 1 | 22 | | 0.870442 | | 1 2 | 3 1 | 23 | | 0.333809 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020135 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341405 9.290116 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.953468611683206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7886 % Double Excitation Contribution (+/-): 0.2488 % / 0.9626 % ||T1||/||T2|| : 9.0306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.920842 | | 1 2 | 2 1 | 22 | | -0.295170 | | 1 2 | 4 1 | 24 | | 0.214104 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.035752 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.022848 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.027716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022012 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.570825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3590656196 9.7706725321 2 0.4725543612 12.8588582827 3 0.5685643373 15.4714226297 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.935808491111231 @@ 3 2 -459.822319749532539 @@ 3 3 -459.726309773455114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4787 % Double Excitation Contribution : 4.5213 % ||T1||/||T2|| : 4.5954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.943827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.047050 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.059614 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.077400 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.044890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.195426 Printed all double excitations greater than 0.042526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8479 % Double Excitation Contribution : 4.1521 % ||T1||/||T2|| : 4.8046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.906540 | | 1 3 | 3 1 | 27 | | 0.263016 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.048474 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.066385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.195804 Printed all double excitations greater than 0.040753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1899 % Double Excitation Contribution : 4.8101 % ||T1||/||T2|| : 4.4486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.275875 | | 1 3 | 3 1 | 27 | | 0.928781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.044245 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.056890 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043864 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= 0.568564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359067 9.770703 2 0.472556 12.858908 3 0.568566 15.471464 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.726308262682380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4787 % Double Excitation Contribution : 4.5213 % ||T1||/||T2|| : 4.5954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.943828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.047050 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.059614 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.077400 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.044890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.195426 Printed all double excitations greater than 0.042527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8479 % Double Excitation Contribution : 4.1521 % ||T1||/||T2|| : 4.8046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.906542 | | 1 3 | 3 1 | 27 | | 0.263014 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.048474 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.066385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.195804 Printed all double excitations greater than 0.040753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1899 % Double Excitation Contribution : 4.8101 % ||T1||/||T2|| : 4.4486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.275871 | | 1 3 | 3 1 | 27 | | 0.928782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.044245 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.056890 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043864 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= 0.472556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359167 9.773429 2 0.472660 12.861735 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= 0.472660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359167 9.773427 2 0.472660 12.861733 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.822214112527092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5055 % Double Excitation Contribution : 4.4945 % ||T1||/||T2|| : 4.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.944009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.046929 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.059232 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.077041 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.044679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.195454 Printed all double excitations greater than 0.042400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8650 % Double Excitation Contribution : 4.1350 % ||T1||/||T2|| : 4.8150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.906650 | | 1 3 | 3 1 | 27 | | 0.263014 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.048379 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.066164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.195821 Printed all double excitations greater than 0.040669 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359281 9.776528 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359281 9.776527 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.935593351562545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5339 % Double Excitation Contribution : 4.4661 % ||T1||/||T2|| : 4.6250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.944186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.046802 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.058827 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.076662 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.044456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.195483 Printed all double excitations greater than 0.042266 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.556768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3412219323 9.2851211015 2 0.4397032885 11.9649351206 3 0.5550388493 15.1033753800 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.953652178402649 @@ 3 2 -459.855170822274033 @@ 3 3 -459.739835261420524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7732 % Double Excitation Contribution (+/-): 0.2525 % / 0.9743 % ||T1||/||T2|| : 8.9727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.920667 | | 1 3 | 2 1 | 26 | | -0.295392 | | 1 3 | 4 1 | 28 | | 0.214166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.028076 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.036111 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.023196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9805 % Double Excitation Contribution (+/-): 0.1962 % / 0.8232 % ||T1||/||T2|| : 9.8535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.305472 | | 1 3 | 2 1 | 26 | | 0.870387 | | 1 3 | 3 1 | 27 | | 0.333801 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7311 % Double Excitation Contribution (+/-): 0.2420 % / 1.0269 % ||T1||/||T2|| : 8.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.338577 | | 1 3 | 3 1 | 27 | | 0.924027 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.029318 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.030627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022529 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= 0.555039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341221 9.285099 2 0.439703 11.964933 3 0.555038 15.103363 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.739835714354797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7732 % Double Excitation Contribution (+/-): 0.2525 % / 0.9743 % ||T1||/||T2|| : 8.9727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.920670 | | 1 3 | 2 1 | 26 | | -0.295383 | | 1 3 | 4 1 | 28 | | 0.214165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.028076 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.036112 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.023196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9806 % Double Excitation Contribution (+/-): 0.1962 % / 0.8232 % ||T1||/||T2|| : 9.8535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.305462 | | 1 3 | 2 1 | 26 | | 0.870391 | | 1 3 | 3 1 | 27 | | 0.333800 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7311 % Double Excitation Contribution (+/-): 0.2420 % / 1.0269 % ||T1||/||T2|| : 8.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.338574 | | 1 3 | 3 1 | 27 | | 0.924028 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.029318 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.030627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022529 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= 0.439703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341322 9.287848 2 0.439799 11.967535 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.855075279536095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7819 % Double Excitation Contribution (+/-): 0.2504 % / 0.9677 % ||T1||/||T2|| : 9.0052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.920772 | | 1 3 | 2 1 | 26 | | -0.295256 | | 1 3 | 4 1 | 28 | | 0.214123 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.027872 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.035909 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.022999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9864 % Double Excitation Contribution (+/-): 0.1948 % / 0.8188 % ||T1||/||T2|| : 9.8824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.305395 | | 1 3 | 2 1 | 26 | | 0.870442 | | 1 3 | 3 1 | 27 | | 0.333809 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020135 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341405 9.290116 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.953468611683206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7886 % Double Excitation Contribution (+/-): 0.2488 % / 0.9626 % ||T1||/||T2|| : 9.0306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.920842 | | 1 3 | 2 1 | 26 | | -0.295170 | | 1 3 | 4 1 | 28 | | 0.214104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.027716 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.035752 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.022848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022012 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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= 0.647519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6080311480 16.5453691786 2 0.6106811548 16.6174795328 3 0.6467733381 17.5995978004 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.686842962776723 @@ 4 2 -459.684192955939295 @@ 4 3 -459.648100772610405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5068 % Double Excitation Contribution : 4.4932 % ||T1||/||T2|| : 4.6104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689692 | | 3 2 | 1 1 | 9 | | 0.689692 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061143 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052093 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052093 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.042394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7051 % Double Excitation Contribution : 4.2949 % ||T1||/||T2|| : 4.7206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.690168 | | 3 2 | 1 1 | 9 | | -0.690168 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049645 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049645 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049645 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195658 Printed all double excitations greater than 0.041448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1032 % Double Excitation Contribution : 3.8968 % ||T1||/||T2|| : 4.9661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.691397 | | 3 2 | 2 1 | 10 | | 0.691397 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009697 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009697 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010960 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010960 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.009163 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.009163 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.009714 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.020249 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.012560 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.013855 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.039473 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.011911 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009821 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.039473 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009821 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.021387 | | 1 2 3 1 | 8 2 1 2 | 32 12 | 527 | 0.019681 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.021387 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019681 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.039473 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.021387 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009821 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019681 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.009714 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.020249 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.013855 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.012560 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.039473 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.021387 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.011911 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009821 | | 3 1 1 2 | 2 16 2 1 | 12 36 | 1587 | 0.019681 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.009901 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.013726 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.010846 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.008900 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.009901 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.013726 | | 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | 0.010846 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.008900 | | 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | -0.008190 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016296 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.009901 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.009901 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.013726 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.013726 | | 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | 0.010846 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.010846 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.008900 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.008900 | | 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | -0.008190 | | 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.016296 | | 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | -0.008190 | | 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | 0.008190 | | 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.016296 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016296 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012483 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.016126 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014317 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.026523 | | 4 1 1 1 | 3 1 1 2 | 3 22 | 2616 | 0.012483 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.015351 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.021954 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.007946 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.026523 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.016328 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.027457 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.009856 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.015963 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.017561 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.009961 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.017561 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.026523 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.016328 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012483 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.011060 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.017958 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.016328 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010444 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.011128 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.009714 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.009856 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.017561 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.012652 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.016948 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010912 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.012631 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.017561 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.008342 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.012284 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.016126 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.011060 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.017958 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.014317 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.026523 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010444 | | 4 2 1 2 | 3 2 2 1 | 7 44 | 3236 | 0.012483 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.015963 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.017561 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.011128 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.012652 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.016948 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010912 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.015351 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.012631 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.009961 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.009714 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.009856 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.007946 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.016328 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.017561 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.027457 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.009856 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.021954 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.017561 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.017561 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.008342 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.012284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.196065 Printed all double excitations greater than 0.007896 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= 0.646773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608032 16.545387 2 0.610682 16.617494 3 0.646774 17.599614 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.648100170888540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5068 % Double Excitation Contribution : 4.4932 % ||T1||/||T2|| : 4.6104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689692 | | 3 2 | 1 1 | 9 | | 0.689692 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061143 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052093 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052093 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.042394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7051 % Double Excitation Contribution : 4.2949 % ||T1||/||T2|| : 4.7206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.690168 | | 3 2 | 1 1 | 9 | | -0.690168 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049645 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049645 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049645 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195658 Printed all double excitations greater than 0.041448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1032 % Double Excitation Contribution : 3.8968 % ||T1||/||T2|| : 4.9661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.691397 | | 3 2 | 2 1 | 10 | | 0.691397 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009697 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009697 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010960 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010960 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.009163 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.009163 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.009714 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.020249 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.012560 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.013855 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.039473 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.011911 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009821 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.039473 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009821 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.021387 | | 1 2 3 1 | 8 2 1 2 | 32 12 | 527 | 0.019681 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.021387 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019681 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.039473 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.021387 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009821 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019681 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.009714 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.020249 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.013855 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.012560 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.039473 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.021387 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.011911 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009821 | | 3 1 1 2 | 2 16 2 1 | 12 36 | 1587 | 0.019681 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.009901 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.013726 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.010846 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.008900 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.009901 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.013726 | | 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | 0.010846 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.008900 | | 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | -0.008190 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016296 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.009901 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.009901 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.013726 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.013726 | | 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | 0.010846 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.010846 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.008900 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.008900 | | 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | -0.008190 | | 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.016296 | | 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | -0.008190 | | 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | 0.008190 | | 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.016296 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016296 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012483 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.016126 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014317 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.026523 | | 4 1 1 1 | 3 1 1 2 | 3 22 | 2616 | 0.012483 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.015351 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.021954 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.007946 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.026523 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.016328 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.027457 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.009856 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.015963 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.017561 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.009961 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.017561 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.026523 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.016328 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012483 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.011060 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.017958 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.016328 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010444 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.011128 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.009714 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.009856 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.017561 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.012652 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.016948 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010912 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.012631 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.017561 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.008342 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.012284 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.016126 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.011060 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.017958 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.014317 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.026523 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010444 | | 4 2 1 2 | 3 2 2 1 | 7 44 | 3236 | 0.012483 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.015963 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.017561 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.011128 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.012652 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.016948 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010912 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.015351 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.012631 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.009961 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.009714 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.009856 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.007946 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.016328 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.017561 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.027457 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.009856 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.021954 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.017561 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.017561 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.008342 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.012284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.196065 Printed all double excitations greater than 0.007896 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= 0.610682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608076 16.546588 2 0.610718 16.618479 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.684156208791535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5147 % Double Excitation Contribution : 4.4853 % ||T1||/||T2|| : 4.6146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689721 | | 3 2 | 1 1 | 9 | | 0.689721 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061092 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052027 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052027 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7121 % Double Excitation Contribution : 4.2879 % ||T1||/||T2|| : 4.7246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.690194 | | 3 2 | 1 1 | 9 | | -0.690194 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049585 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049585 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049585 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195665 Printed all double excitations greater than 0.041414 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.608076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608078 16.546649 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.686795913862568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5147 % Double Excitation Contribution : 4.4853 % ||T1||/||T2|| : 4.6146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689721 | | 3 2 | 1 1 | 9 | | 0.689721 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061092 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052027 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052027 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042357 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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= 0.619641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5908316733 16.0773476658 2 0.6120866994 16.6557263480 3 0.6193669872 16.8538330545 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.704042437421549 @@ 4 2 -459.682787411300296 @@ 4 3 -459.675507123574221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9543 % Double Excitation Contribution (+/-): 0.1823 % / 0.8635 % ||T1||/||T2|| : 9.7276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.700708 | | 3 2 | 1 1 | 9 | | 0.700708 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023320 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6762 % Double Excitation Contribution (+/-): 0.2034 % / 1.1204 % ||T1||/||T2|| : 8.6336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.700904 | | 3 2 | 1 1 | 9 | | 0.700904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029339 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1576 % Double Excitation Contribution (+/-): 0.1343 % / 0.7080 % ||T1||/||T2|| : 10.8494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.698773 | | 3 2 | 2 1 | 10 | | 0.698773 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.019957 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.019957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018356 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= 0.619367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590832 16.077348 2 0.612087 16.655726 3 0.619367 16.853836 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.675507028889228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9543 % Double Excitation Contribution (+/-): 0.1823 % / 0.8635 % ||T1||/||T2|| : 9.7276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.700708 | | 3 2 | 1 1 | 9 | | 0.700708 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023320 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6762 % Double Excitation Contribution (+/-): 0.2034 % / 1.1204 % ||T1||/||T2|| : 8.6336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.700904 | | 3 2 | 1 1 | 9 | | 0.700904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029339 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1576 % Double Excitation Contribution (+/-): 0.1343 % / 0.7080 % ||T1||/||T2|| : 10.8494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.698773 | | 3 2 | 2 1 | 10 | | 0.698773 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.019957 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.019957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018356 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= 0.612087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590832 16.077361 2 0.612087 16.655725 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.682787459933138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9543 % Double Excitation Contribution (+/-): 0.1823 % / 0.8635 % ||T1||/||T2|| : 9.7276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.700708 | | 3 2 | 1 1 | 9 | | 0.700708 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023320 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6762 % Double Excitation Contribution (+/-): 0.2034 % / 1.1204 % ||T1||/||T2|| : 8.6336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.700904 | | 3 2 | 1 1 | 9 | | 0.700904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029339 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023011 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590858 16.078058 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.704016350057543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9556 % Double Excitation Contribution (+/-): 0.1820 % / 0.8624 % ||T1||/||T2|| : 9.7338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.700713 | | 3 2 | 1 1 | 9 | | 0.700713 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023296 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020439 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0646794143 Total MP2 energy: -460.2676896229 Total CC2 energy: -460.2681741157 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5383708 | 14.64981 | 118158.731 | 96.70 | | ^1A1 | 2 | 0.6152126 | 16.74079 | 135023.562 | 97.93 | | ^1A1 | 3 | 0.6495973 | 17.67644 | 142570.117 | 97.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4919649 | 13.38705 | 107973.807 | 99.21 | | ^3A1 | 2 | 0.5665115 | 15.41556 | 124334.899 | 99.53 | | ^3A1 | 3 | 0.5821562 | 15.84128 | 127768.523 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3635349 | 9.89229 | 79786.679 | 97.12 | | ^1B1 | 2 | 0.4785226 | 13.02126 | 105023.563 | 97.51 | | ^1B1 | 3 | 0.5761042 | 15.67659 | 126440.254 | 97.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3447013 | 9.37980 | 75653.196 | 99.17 | | ^3B1 | 2 | 0.4435191 | 12.06877 | 97341.189 | 99.34 | | ^3B1 | 3 | 0.5608190 | 15.26066 | 123085.552 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3635349 | 9.89229 | 79786.679 | 97.12 | | ^1B2 | 2 | 0.4785226 | 13.02126 | 105023.563 | 97.51 | | ^1B2 | 3 | 0.5761042 | 15.67659 | 126440.254 | 97.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3447013 | 9.37980 | 75653.196 | 99.17 | | ^3B2 | 2 | 0.4435191 | 12.06877 | 97341.189 | 99.34 | | ^3B2 | 3 | 0.5608190 | 15.26066 | 123085.552 | 99.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6152128 | 16.74079 | 135023.594 | 97.51 | | ^1A2 | 2 | 0.6180979 | 16.81930 | 135656.797 | 97.64 | | ^1A2 | 3 | 0.6549655 | 17.82252 | 143748.300 | 97.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5956997 | 16.20981 | 130740.974 | 99.35 | | ^3A2 | 2 | 0.6198368 | 16.86662 | 136038.458 | 99.25 | | ^3A2 | 3 | 0.6239253 | 16.97787 | 136935.779 | 99.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7298033182 2 ^1A1 -459.6529614924 3 ^1A1 -459.6185768594 1 ^3A1 -459.7762092471 2 ^3A1 -459.7016626271 3 ^3A1 -459.6860178835 1 ^1B1 -459.9046392541 2 ^1B1 -459.7896515465 3 ^1B1 -459.6920699248 1 ^3B1 -459.9234727889 2 ^3B1 -459.8246550216 3 ^3B1 -459.7073550701 1 ^1B2 -459.9046392541 2 ^1B2 -459.7896515465 3 ^1B2 -459.6920699248 1 ^3B2 -459.9234727889 2 ^3B2 -459.8246550216 3 ^3B2 -459.7073550701 1 ^1A2 -459.6529613495 2 ^1A2 -459.6500762625 3 ^1A2 -459.6132086637 1 ^3A2 -459.6724744004 2 ^3A2 -459.6483372893 3 ^3A2 -459.6442487927 Total SCF energy: -460.0646794143 Total RSTAR energy: -460.2681741157 Total CCSD energy: -460.2873777362 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5333162 | 14.51227 | 117049.364 | 95.23 | | ^1A1 | 2 | 0.6099784 | 16.59836 | 133874.774 | 96.74 | | ^1A1 | 3 | 0.6417784 | 17.46368 | 140854.068 | 95.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4873983 | 13.26278 | 106971.551 | 98.89 | | ^3A1 | 2 | 0.5649037 | 15.37181 | 123982.032 | 99.36 | | ^3A1 | 3 | 0.5782909 | 15.73610 | 126920.178 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3612604 | 9.83040 | 79287.489 | 96.15 | | ^1B1 | 2 | 0.4742166 | 12.90409 | 104078.509 | 96.32 | | ^1B1 | 3 | 0.5708250 | 15.53294 | 125281.602 | 95.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3427709 | 9.32727 | 75229.524 | 98.96 | | ^3B1 | 2 | 0.4407321 | 11.99293 | 96729.509 | 99.11 | | ^3B1 | 3 | 0.5567681 | 15.15043 | 122196.483 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3612604 | 9.83040 | 79287.489 | 96.15 | | ^1B2 | 2 | 0.4742166 | 12.90409 | 104078.509 | 96.32 | | ^1B2 | 3 | 0.5708250 | 15.53294 | 125281.602 | 95.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3427709 | 9.32727 | 75229.524 | 98.96 | | ^3B2 | 2 | 0.4407321 | 11.99293 | 96729.509 | 99.11 | | ^3B2 | 3 | 0.5567681 | 15.15043 | 122196.483 | 98.92 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6099784 | 16.59836 | 133874.787 | 96.10 | | ^1A2 | 2 | 0.6125152 | 16.66739 | 134431.536 | 96.27 | | ^1A2 | 3 | 0.6475189 | 17.61988 | 142113.963 | 96.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5923602 | 16.11894 | 130008.038 | 99.09 | | ^3A2 | 2 | 0.6135808 | 16.69638 | 134665.427 | 98.87 | | ^3A2 | 3 | 0.6196408 | 16.86128 | 135995.441 | 99.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7540615859 2 ^1A1 -459.6773993793 3 ^1A1 -459.6455993741 1 ^3A1 -459.7999794813 2 ^3A1 -459.7224740258 3 ^3A1 -459.7090868479 1 ^1B1 -459.9261173532 2 ^1B1 -459.8131611512 3 ^1B1 -459.7165527494 1 ^3B1 -459.9446068003 2 ^3B1 -459.8466456607 3 ^3B1 -459.7306095891 1 ^1B2 -459.9261173532 2 ^1B2 -459.8131611512 3 ^1B2 -459.7165527494 1 ^3B2 -459.9446068003 2 ^3B2 -459.8466456607 3 ^3B2 -459.7306095891 1 ^1A2 -459.6773993176 2 ^1A2 -459.6748625822 3 ^1A2 -459.6398588715 1 ^3A2 -459.6950175260 2 ^3A2 -459.6737968981 3 ^3A2 -459.6677369081 Total SCF energy: -460.0646794143 Total RSTAR energy: -460.2873777362 Total CC3 energy: -460.2948741107 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5310213 | 14.44983 | 116545.711 | 94.24 | | ^1A1 | 2 | 0.6080790 | 16.54667 | 133457.916 | 96.25 | | ^1A1 | 3 | 0.6401989 | 17.42070 | 140507.409 | 94.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4863345 | 13.23384 | 106738.091 | 98.68 | | ^3A1 | 2 | 0.5641361 | 15.35092 | 123813.566 | 99.28 | | ^3A1 | 3 | 0.5775396 | 15.71565 | 126755.295 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3592808 | 9.77653 | 78853.011 | 95.53 | | ^1B1 | 2 | 0.4726600 | 12.86173 | 103736.878 | 95.87 | | ^1B1 | 3 | 0.5685658 | 15.47146 | 124785.779 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3414055 | 9.29012 | 74929.845 | 98.79 | | ^3B1 | 2 | 0.4397988 | 11.96753 | 96524.685 | 98.99 | | ^3B1 | 3 | 0.5550384 | 15.10336 | 121816.846 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3592808 | 9.77653 | 78853.011 | 95.53 | | ^1B2 | 2 | 0.4726600 | 12.86173 | 103736.878 | 95.87 | | ^1B2 | 3 | 0.5685658 | 15.47146 | 124785.779 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3414055 | 9.29012 | 74929.845 | 98.79 | | ^3B2 | 2 | 0.4397988 | 11.96753 | 96524.685 | 98.99 | | ^3B2 | 3 | 0.5550384 | 15.10336 | 121816.846 | 98.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6080782 | 16.54665 | 133457.737 | 95.51 | | ^1A2 | 2 | 0.6107179 | 16.61848 | 134037.085 | 95.71 | | ^1A2 | 3 | 0.6467739 | 17.59961 | 141950.471 | 96.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5908578 | 16.07806 | 129678.288 | 98.96 | | ^3A2 | 2 | 0.6120867 | 16.65573 | 134337.491 | 98.68 | | ^3A2 | 3 | 0.6193671 | 16.85384 | 135935.361 | 99.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7638527760 2 ^1A1 -459.6867950959 3 ^1A1 -459.6546752432 1 ^3A1 -459.8085395801 2 ^3A1 -459.7307379919 3 ^3A1 -459.7173344870 1 ^1B1 -459.9355933516 2 ^1B1 -459.8222141125 3 ^1B1 -459.7263082627 1 ^3B1 -459.9534686117 2 ^3B1 -459.8550752795 3 ^3B1 -459.7398357144 1 ^1B2 -459.9355933516 2 ^1B2 -459.8222141125 3 ^1B2 -459.7263082627 1 ^3B2 -459.9534686117 2 ^3B2 -459.8550752795 3 ^3B2 -459.7398357144 1 ^1A2 -459.6867959139 2 ^1A2 -459.6841562088 3 ^1A2 -459.6481001709 1 ^3A2 -459.7040163501 2 ^3A2 -459.6827874599 3 ^3A2 -459.6755070289 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 802.555 223.096 Date and time (Linux) : Thu Jan 16 08:38:16 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 23 seconds Total wall time used in DALTON: 3 minutes 43 seconds Date and time (Linux) : Thu Jan 16 08:38:16 2020 Host name : nazare094.cluster